Chemistry Books

Book SynopsisExplores the uses of TXRF in micro- and trace analysis, and in surface- and near-surface-layer analysis Pinpoints new applications of TRXF in different fields of biology, biomonitoring, material and life sciences, medicine, toxicology, forensics, art history, and archaeometry Updated and detailed sections on sample preparation taking into account nano- and picoliter techniques Offers helpful tips on performing analyses, including sample preparations, and spectra recording and interpretation Includes some 700 references for further studyTrade Review“The inclusion of critical evaluations and recommendations for the applicability of the TXRF and GI-XRF methods makes this book a valuable asset for anyone employing or improving upon these techniques.” (Anal Bioanal Chem, 1 April 2015)Table of ContentsFOREWORD xiii ACKNOWLEDGMENTS xv LIST OF ACRONYMS xvii LIST OF PHYSICAL UNITS AND SUBUNITS xxii LIST OF SYMBOLS xxiii CHAPTER 1 FUNDAMENTALS OF X-RAY FLUORESCENCE 1 1.1 A Short History of XRF 2 1.2 The New Variant TXRF 8 1.2.1 Retrospect on its Development 8 1.2.2 Relationship of XRF and TXRF 13 1.3 Nature and Production of X-Rays 15 1.3.1 The Nature of X-Rays 15 1.3.2 X-Ray Tubes as X-Ray Sources 17 1.3.2.1 The Line Spectrum 19 1.3.2.2 The Continuous Spectrum 27 1.3.3 Polarization of X-Rays 29 1.3.4 Synchrotron Radiation as X-Ray Source 30 1.3.4.1 Electrons in Fields of Bending Magnets 32 1.3.4.2 Radiation Power of a Single Electron 35 1.3.4.3 Angular and Spectral Distribution of SR 36 1.3.4.4 Comparison with Black-Body Radiation 42 1.4 Attenuation of X-Rays 44 1.4.1 Photoelectric Absorption 46 1.4.2 X-Ray Scatter 49 1.4.3 Total Attenuation 51 1.5 Deflection of X-Rays 53 1.5.1 Reflection and Refraction 53 1.5.2 Diffraction and Bragg’s Law 59 1.5.3 Total External Reflection 62 1.5.3.1 Reflectivity 66 1.5.3.2 Penetration Depth 67 1.5.4 Refraction and Dispersion 71 References 74 CHAPTER 2 PRINCIPLES OF TOTAL REFLECTION XRF 79 2.1 Interference of X-Rays 80 2.1.1 Double-Beam Interference 80 2.1.2 Multiple-Beam Interference 84 2.2 X-Ray Standing Wave Fields 88 2.2.1 Standing Waves in Front of a Thick Substrate 88 2.2.2 Standing Wave Fields Within a Thin Layer 94 2.2.3 Standing Waves Within a Multilayer or Crystal 100 2.3 Intensity of Fluorescence Signals 100 2.3.1 Infinitely Thick and Flat Substrates 102 2.3.2 Granular Residues on a Substrate 104 2.3.3 Buried Layers in a Substrate 106 2.3.4 Reflecting Layers on Substrates 108 2.3.5 Periodic Multilayers and Crystals 110 2.4 Formalism For Intensity Calculations 112 2.4.1 A Thick and Flat Substrate 113 2.4.2 A Thin Homogeneous Layer on a Substrate 116 2.4.3 A Stratified Medium of Several Layers 120 References 123 CHAPTER 3 INSTRUMENTATION FOR TXRF AND GI-XRF 126 3.1 Basic Instrumental Setup 128 3.2 High and Low-Power X-Ray Sources 130 3.2.1 Fine-Focus X-Ray Tubes 131 3.2.2 Rotating Anode Tubes 132 3.2.3 Air-Cooled X-Ray Tubes 133 3.3 Synchrotron Facilities 134 3.3.1 Basic Setup with Bending Magnets 136 3.3.2 Undulators, Wigglers, and FELs 137 3.3.3 Facilities Worldwide 139 3.4 The Beam Adapting Unit 150 3.4.1 Low-Pass Filters 150 3.4.2 Simple Monochromators 155 3.4.3 Double-Crystal Monochromators 157 3.5 Sample Positioning 160 3.5.1 Sample Carriers 161 3.5.2 Fixed Angle Adjustment for TXRF (“Angle Cut”) 162 3.5.3 Stepwise-Angle Variation for GI-XRF (“Angle Scan”) 162 3.6 Energy-Dispersive Detection of X-Rays 164 3.6.1 The Semiconductor Detector 165 3.6.2 The Silicon Drift Detector 167 3.6.3 Position Sensitive Detectors 169 3.7 Wavelength-Dispersive Detection of X-Rays 173 3.7.1 Dispersing Crystals with Soller Collimators 176 3.7.2 Gas-Filled Detectors 178 3.7.3 Scintillation Detectors 182 3.8 Spectra Registration and Evaluation 183 3.8.1 The Registration Unit 183 3.8.2 Performance Characteristics 185 3.8.2.1 Detector Efficiency 185 3.8.2.2 Spectral Resolution 188 3.8.2.3 Input–Output Yield 194 3.8.2.4 The Escape-Peak Phenomenon 197 References 200 CHAPTER 4 PERFORMANCE OF TXRF AND GI-XRF ANALYSES 205 4.1 Preparations for Measurement 207 4.1.1 Cleaning Procedures 207 4.1.2 Preparation of Samples 211 4.1.3 Presentation of a Specimen 215 4.1.3.1 Microliter Sampling by Pipettes 216 4.1.3.2 Nanoliter Droplets by Capillaries 217 4.1.3.3 Picoliter-Sized Droplets by Inkjet Printing 218 4.1.3.4 Microdispensing of Liquids by Triple-Jet Technology 220 4.1.3.5 Solid Matter of Different Kinds 220 4.2 Acquisition of Spectra 222 4.2.1 The Setup for Excitation with X-Ray Tubes 222 4.2.2 Excitation by Synchrotron Radiation 225 4.2.3 Recording the Spectrograms 226 4.2.3.1 Energy-Dispersive Variant 227 4.2.3.2 Wavelength-Dispersive Mode 227 4.3 Qualitative Analysis 228 4.3.1 Shortcomings of Spectra 228 4.3.1.1 Strong Spectral Interferences 229 4.3.1.2 Regard of Sum Peaks 235 4.3.1.3 Dealing with Escape Peaks 235 4.3.2 Unambiguous Element Detection 236 4.3.3 Fingerprint Analysis 237 4.4 Quantitative Micro- and Trace Analyses 238 4.4.1 Prerequisites for Quantification 240 4.4.1.1 Determination of Net Intensities 240 4.4.1.2 Determination of Relative Sensitivities 241 4.4.2 Quantification by Internal Standardization 244 4.4.2.1 Standard Addition for a Single Element 245 4.4.2.2 Multielement Determinations 246 4.4.3 Conditions and Limitations 248 4.4.3.1 Mass and Thickness of Thin Layers 249 4.4.3.2 Residues of Microliter Droplets 251 4.4.3.3 Coherence Length of Radiation 252 4.5 Quantitative Surface and Thin-Layer Analyses by TXRF 257 4.5.1 Distinguishing Between Types of Contamination 257 4.5.1.1 Bulk-Type Impurities 257 4.5.1.2 Particulate Contamination 258 4.5.1.3 Thin-Layer Covering 259 4.5.1.4 Mixture of Contaminations 259 4.5.2 Characterization of Thin Layers by TXRF 262 4.5.2.1 Multifold Repeated Chemical Etching 262 4.5.2.2 Stepwise Repeated Planar Sputter Etching 264 4.6 Quantitative Surface and Thin-Layer Analyses by GI-XRF 267 4.6.1 Recording Angle-Dependent Intensity Profiles 268 4.6.2 Considering the Footprint Effect 270 4.6.3 Regarding the Coherence Length 272 4.6.4 Depth Profiling at Grazing Incidence 274 4.6.5 Including the Surface Roughness 283 References 284 CHAPTER 5 DIFFERENT FIELDS OF APPLICATIONS 291 5.1 Environmental and Geological Applications 292 5.1.1 Natural Water Samples 292 5.1.2 Airborne Particulates 297 5.1.3 Biomonitoring 302 5.1.4 Geological Samples 306 5.2 Biological and Biochemical Applications 307 5.2.1 Beverages: Water, Tea, Coffee, Must, and Wine 308 5.2.2 Vegetable and Essential Oils 312 5.2.3 Plant Materials and Extracts 312 5.2.4 Unicellular Organisms and Biomolecules 315 5.3 Medical, Clinical, and Pharmaceutical Applications 317 5.3.1 Blood, Plasma, and Serum 317 5.3.2 Urine, Cerebrospinal, and Amniotic Fluid 320 5.3.3 Tissue Samples 322 5.3.3.1 Freeze-Cutting of Organs by a Microtome 322 5.3.3.2 Healthy and Cancerous Tissue Samples 324 5.3.4 Medicines and Remedies 327 5.4 Industrial or Chemical Applications 329 5.4.1 Ultrapure Reagents 330 5.4.2 High-Purity Silicon and Silica 331 5.4.3 Ultrapure Aluminum 332 5.4.4 High-Purity Ceramic Powders 334 5.4.5 Impurities in Nuclear Materials 336 5.4.6 Hydrocarbons and Their Polymers 336 5.4.7 Contamination-Free Wafer Surfaces 338 5.4.7.1 Wafers Controlled by Direct TXRF 340 5.4.7.2 Contaminations Determined by VPD-TXRF 342 5.4.8 Characterization of Nanostructured Samples 346 5.4.8.1 Shallow Layers by Sputter Etching and TXRF 346 5.4.8.2 Thin-Layer Structures by Direct GI-XRF 347 5.4.8.3 Nanoparticles by TXRF and GI-XRF 354 5.5 Art Historical and Forensic Applications 357 5.5.1 Pigments, Inks, and Varnishes 357 5.5.2 Metals and Alloys 361 5.5.3 Textile Fibers and Glass Splinters 363 5.5.4 Drug Abuse and Poisoning 365 References 367 CHAPTER 6 EFFICIENCY AND EVALUATION 383 6.1 Analytical Considerations 384 6.1.1 General Costs of Installation and Upkeep 384 6.1.2 Detection Power for Elements 385 6.1.3 Reliability of Determinations 388 6.1.4 The Great Variety of Suitable Samples 391 6.1.5 Round-Robin Tests 393 6.2 Utility and Competitiveness of TXRF and GI-XRF 397 6.2.1 Advantages and Limitations 398 6.2.2 Comparison of TXRF with Competitors 400 6.2.3 GI-XRF and Competing Methods 409 6.3 Perception and Propagation of TXRF Methods 410 6.3.1 Commercially Available Instruments 410 6.3.2 Support by the International Atomic Energy Agency 413 6.3.3 Worldwide Distribution of TXRF and Related Methods 413 6.3.4 Standardization by ISO and DIN 417 6.3.5 International Cooperation and Activity 420 References 424 CHAPTER 7 TRENDS AND FUTURE PROSPECTS 433 7.1 Instrumental Developments 434 7.1.1 Excitation by Synchrotron Radiation 434 7.1.2 New Variants of X-Ray Sources 436 7.1.3 Capillaries and Waveguides for Beam Adapting 438 7.1.4 New Types of X-Ray Detectors 442 7.2 Methodical Developments 445 7.2.1 Detection of Light Elements 445 7.2.2 Ablation and Deposition Techniques 449 7.2.3 Grazing Exit X-Ray Fluorescence 452 7.2.4 Reference-Free Quantification 459 7.2.5 Time-Resolved In Situ Analysis 462 7.3 Future Prospects by Combinations 463 7.3.1 Combination with X-Ray Reflectometry 464 7.3.2 EXAFS and Total Reflection Geometry 466 7.3.3 Combination with XANES or NEXAFS 468 7.3.4 X-Ray Diffractometry at Total Reflection 480 7.3.5 Total Reflection and X-Ray Photoelectron Spectrometry 486 References 491 INDEX 501

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Book SynopsisThis encyclopedia offers a comprehensive and easy reference to physical organic chemistry (POC) methodology and techniques. Topics covered include not only traditional POC like reaction kinetics and mechanisms, but also subjects in many other related fields where the principles of POC have been widely implemented.Trade Review"This encyclopedia will provide advanced chemistry researchers with a thorough foundation from which to build a literature review"C. M. Dalzell, Quinnipiac University CHOICE Sept 17Table of ContentsVolume 1 List of Contributors xiii Preface xxv Part 1 Basic Terms and Theories 1 1 Symmetry, Pseudosymmetry, Spectroscopy, and Molecular Structure 3 Robert Glaser 2 Stereoelectronic Effects on Structure and Reactivity of Organic Molecules: Origins and Consequences 67 Igor V. Alabugin and Brian Gold 3 Steric Strain in Molecular Organics 161 Lei Yang, Linghai Xie, Ying Wei, Yuyu Liu, Murali Devi and Wei Huang 4 Strong Chemical Bonds 217 Rafael Notario 5 Noncovalent Interactions: Calculations, Classification, and Benchmark Data Sets 245 Jan Rˇezácˇ and Pavel Hobza 6 Quantum Mechanics and Molecular Orbital Theory: From Basic Principles to Quantum Chemistry 277 Patrizia Calaminici, Andreas M. Köster and Karl Jug 7 Basic Elements of Chemical and Statistical Thermodynamics 315 Boris Solomonovand Timur Mukhametzyanov 8 Practical Chemical Kinetics in Solution 369 Omar A. El Seoud, Wilhelm J. Baader and Erick L. Bastos 9 Fundamental Aspects of Quantitative Structure–Reactivity Relationships 437 Frank H. Quina and Erick L. Bastos 10 General Aspects of Redox Chemistry 491 Felipe J. González, Carlos Frontana, Martín Gómez and Ignacio González 11 Aromaticity 511 Miquel Solă 12 Molecule–Medium Relationships 543 Plamen Kirilov 13 Vapor Pressure and Boiling Point 579 Rogdakis Emmanouil and Koronaki P. Irene 14 Log P 629 Supriyo Saha and Dilipkumar Pal 15 Physical Properties: Surface Tension and Capillarity 651 Rossen Sedev 16 Solubility and Miscibility for Diluted Polymers and Their Extension to Organic Semiconductors 697 Jose Dario Perea Ospina, Stefan Langner Tayebeh Ameri and Christoph J. Brabec Volume 2 List of Contributors xiii Preface xxv Part 2 Organic Reactions and Mechanisms 735 17 Organic Solid-State Reactions 737 Gerd Kaupp 18 Pericyclic Reactions 817 Dean J. Tantillo 19 Radical Reactions 849 Rana K. Mohamed, Igor V. Alabugin and Philip M. Byers 20 Photoreactions 943 Michael Oelgemöller and Norbert Hoffmann 21 Reactions Under Ultrasound 1009 Hélio A. Stefani and Rodrigo Cella 22 Reactions in the Magnetic Field 1035 Masanobu Wakasa, Tomoaki Yago, Atom Hamasaki and Masao Gohdo 23 Oscillating Reactions 1127 Ljiljana Kolar-Anić, Slobodan Anić, Željko Ćupic´, Ana Ivanovic´-Šašić, Nataša Pejić, Slavica Blagojević and Vladana Vukojević 24 Small Organic Molecule-Catalyzed Reactions 1223 Bor-Cherng Hong 25 Intramolecular Catalysis of Organic Reactions 1299 C.-Y. Ho and L. Xiang 26 Green Chemistry: Challenges and Opportunities 1365 W. Roy Jackson, Eva M. Campi and Milton T. W. Hearn 27 Reactions in Ionic Liquids 1411 Sinead T. Keaveney, Ronald S. Haines and Jason B. Harper Volume 3 List of Contributors xiii Preface xxv Part 2 Organic Reactions and Mechanisms (Continued) 1465 28 Reactions in Fluorous Solvents 1467 Hiroshi Matsubara Part 3 Molecular Designs and Syntheses 1527 29 Molecular Interaction and Recognition 1529 Kevin Daze and Fraser Hof 30 Molecular Modeling 1581 Damien Thompson 31 Function-Oriented Molecular Design: Crown Ether 1625 Tetsuo Okada 32 Function-Oriented Molecular Design: Cryptand 1699 Mari Ikeda, Shunsuke Kuwahara and Yoichi Habata 33 Cyclodextrin-Based Functional Materials and Surfaces 1793 Mohamed El Idrissi, Negar Moridi and Patrick Shahgaldian 34 Function-Oriented Molecular Design: Calix[n]Arenes 1825 Hu Shu-Zhen, Han Ying and Chen Chuan-Feng 35 Function-Oriented Molecular Design: Fullerenes and Related Carbon Materials 1857 Fa-Bao Li and Guan-Wu Wang 36 Function-Oriented Molecular Design: Dendrimer 1933 Jitendra Satija and Soumyo Mukherji 37 Molecular Functionalization of Interfaces between Different Phases from the Standpoint of Functional Interface Engineering 1989 Tetsuya Haruyama 38 Function-Oriented Molecular Design: Nucleic Acids 2009 Lorenzo Di Bari and Maria Minunni 39 Multivariate QSAR 2041 Márcia M. C. Ferreira 40 Design of Organic Magnetic Materials 2079 Jin Y. Lee, Kyoung C. Ko and Daeheum Cho 41 Design of Conducting and Superconducting Organic Molecules 2133 Jun-ichi Yamada and Hiroyuki Nishikawa Volume 4 List of Contributors xiii Preface xxv Part 3 Molecular Designs and Syntheses (Continued) 2189 42 Physical and Chemical Principles in Molecular Electronics 2191 Adam Johan Bergren and Gino DiLabio 43 Self-Assembly in Molecular Design 2233 Miu S. Chan, Man S. Wong and Pik K. Lo 44 Deciphering a Synthetic Strategy–the Art and Beauty of Organic Synthesis 2273 Jakub Pie˛Ta, Piotr Drelich, Artur Przydacz, Anna Albrecht and Łukasz Albrecht 45 Asymmetric Synthesis in Medicinal Chemistry 2331 Smritilekha Bera and Dhananjoy Mondal 46 Strained Organic Molecules 2481 Tien-Yau Luh, Man-Kit Leung, Yao-Ting Wu and Liangbing Gan 47 Supramolecular Chemistry: Synthesis and Photophysical Characteristics of Conjugated Polyrotaxanes 2543 Aurica Farcas and Ana-Maria Resmerita 48 Electrochemical Studies of Conjugated Polyrotaxanes and their Unthreaded Analogs 2583 Aurica Farcas and Pierre-Henri Aubert 49 Advances in Photocatalysis Over Highly Dispersed Ti Oxides in Sio2 Mesoporous Materials 2619 Mingyang Xing, Xiao Li, Jinlong Zhang and Masakazu Anpo Part 4 Tools and Experimental Techniques 2669 50 Semiempirical and Molecular Mechanics Treatment of Noncovalent Interactions 2671 Nusret Duygu Yilmazer and Martin Korth 51 Electron Densities: Population Analysis and Beyond 2705 Renato Contreras, Luis R. Domingo and Bernard Silvi 52 NMR Spectroscopy 2819 Xingyu Lu and Guangjin Hou 53 Methods of Magnetic Resonance in Studying Natural Biomaterials 2861 Victor Rodin Volume 5 List of Contributors xiii Preface xxv Part 4 Tools and Experimental Techniques (Continued) 2909 54 Electron Paramagnetic Resonance Spectroscopy 2911 Sabrina Weickert and Malte Drescher 55 Electrical Discharges 2957 Mário Janda, Zdenko Machala, Ravindra P. Joshi, Lev Krasnoperov and Selma Mededovic Thagard 56 Fluorescence Spectroscopy: From Classical Aspects to Current Trends 3011 Mihaela Homocianu 57 Laser Flash Photolysis 3059 Xian-Fu Zhang 58 Light-Induced Excited Spin State Trapping 3083 Ivan Šalitroš and Ján Pavlik 59 Electron Energy Loss Spectroscopy 3181 Diana F. Garcia-Gutierrez, Lina M. De Leon-Covian and Domingo I. Garcia-Gutierrez 60 Energy-Dispersive X-ray Spectroscopy: Theory and Application in Engineering and Science 3217 Joseph Hamuyuni, Michael O. Daramola and Olugbenga O. Oluwasina 61 X-ray Photoelectron Spectroscopy 3241 Joanna S. Stevens and Sven L. M. Schroeder 62 Other Scanning Probe Microscopies 3295 Yuanmin Du, Swee Liang Wong, Yuli Huang, Johnny Ping Kwan Wong and Andrew Thye Shen Wee 63 Cyclic Voltammetry 3437 Lida Khalafi and Mohammad Rafiee Part 5 Applications and Future Directions 3479 64 Semiconducting Organic Molecules 3481 Maria Vasilopoulou 65 Organic Field-Effect Transistors 3565 Martin Weis 66 Organic Molecules for Application of Engineering Thermodynamics: Refrigeration and Organic Rankine Cycle 3605 Xinxin Zhang Volume 6 List of Contributors xiii Preface xxv Part 5 Applications and Future Directions (Continued) 3651 67 Conversion of Biomass to Biofuels 3653 Aleksei Bredihhin and Lauri Vares 68 Nanocatalysis 3697 Haichao Liu, Jing Guan, Xindong Mu, Guoqiang Xu, Xicheng Wang and Xiufang Chen 69 Sustainable Catalysis 3773 Harminder Singh and Jaspreet Kaur Rajput 70 Artificial Photosynthesis 3813 Lei Liu and Jin-Gang Liu 71 Artificial Enzymes: The Next Wave 3885 Hanjun Cheng, Xiaoyu Wang and Hui Wei 72 Glycobiology 3949 Gherman Y. Wiederschain 73 DNA-Interacting Molecules and Cancer Treatments 3993 Gunjan Tyagi, Parul Mehrotra, Shweta Agarwal and Ranjana Mehrotra 74 Porous Organic Materials from Self-Assembly of Peptides and Polyamides 4089 Debasish Haldar 75 Precision Synthesis of Polysaccharides and their Supramolecular and Nanostructured Materials by Enzymatic Reactions 4137 Jun-ichi Kadokawa Index 4181

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Book SynopsisIncludes detailed reviews of topics in chemical physics. This title is dedicated to reviewing topics as well as the developments in traditional areas of study in the field of chemical physics. It is suitable for introducing novices to topics in chemical physics.Table of ContentsRecent Advances in Ultrafast X-ray Absorption Spectroscopy 1of SolutionsBy Thomas J. Penfold, Christopher J. Milne, and Majed Chergui Scaling Perspective on Intramolecular Vibrational Energy 43Flow: Analogies, Insights, and ChallengesBy Srihari Keshavamurthy Longest Relaxation Time of Relaxation Processes for Classical 111and Quantum Brownian Motion in a Potential: Escape Rate Theory ApproachBy William T. Coffey, Yuri P. Kalmykov, Serguey V. Titov, and William J. Dowling Local Fluctuations in Solution: Theory and Applications 311By Elizabeth A. Ploetz and Paul E. Smith The Macroscopic Effects of Microscopic Heterogeneity in 373Cell SignalingBy Andrew Mugler and Pieter Rein ten Wolde Ab Initio Methodology for Pseudospin Hamiltonians of 397Anisotropic Magnetic ComplexesBy L. F. Chibotaru Author Index 521 Subject Index 551

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Book SynopsisExplains how to implement the best safety practices and why they work Reviews from the Third Edition An excellent piece of work. ?Safety Health Practitioner (SHP) A useful fountain of knowledge. ?Quality World This is a book to be read now for its educational value and also to be kept on the shelf for easy future reference. ?Chemistry International The Fourth Edition of On the Practice of Safety makes it possible for readers to master all the core subjects and practices that today''s safety professionals need to know in order to provide optimal protection for their organizations'' property and personnel. Like the previous editions, each chapter is a self-contained unit, making it easy for readers to focus on select topics of interest. Thoroughly revised and updated, this Fourth Edition reflects the latest research and safety practice standards. For example, author Fred Manuele has revised the deTable of ContentsPreface ix Acknowledgments xiii Introduction 1 1 On Becoming a Profession 11 2 Defining the Practice of Safety 27 3 Principles for the Practice of Safety: A Basis for Discussion 43 4 Academic and Skill Requirements for the Practice of Safety 63 5 Transitions Affecting the Practice of Safety 80 6 Acceptable Risk 102 7 Superior Safety Performance: A Reflection of an Organization’s Culture 125 8 Improving Serious Injury and Fatality Prevention 148 9 Management of Change/Prejob Planning 173 10 Reviewing Heinrich: Dislodging Two Myths from the Practice of Safety 234 11 Indirect-to-Direct Accident Cost Ratios 257 12 On Leading and Lagging Indicators 277 13 Systemic Socio-Technical Causation Model for Hazards-Related Incidents 293 14 Incident Investigation: Studies of Quality 316 15 Designer Incident Investigation 329 16 Safety Professionals and the Design Process: Opportunities 354 17 Guidelines: Designing for Safety 367 18 Prevention through Design: The Standard 388 19 System Safety: The Concept 408 20 Applied Ergonomics: Significance and Opportunity 428 21 On Quality Management and the Practice of Safety 453 22 Lean Concepts: Opportunities for Safety Professionals 471 23 Sustainability 491 24 Operational Risk Management Audits 511 25 Measurement of Safety Performance 535 26 A Short Course on Financial Management 562 Index 579

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Book SynopsisAn expert''s view on solving the challenges confronting today''s pharmaceutical industry Author John LaMattina, a thirty-year veteran of the pharmaceutical industry and former president of Pfizer''s Global R&D Division, is internationally recognized as an expert on the pharmaceutical industry. His first book, Drug Truths: Dispelling the Myths About Pharma R&D, was critically acclaimed for clearing up misconceptions about the pharmaceutical industry and providing an honest account of the contributions of pharmaceutical research and development to human health and well-being. As he toured the country discussing Drug Truths, Dr. LaMattina regularly came across people who were filled with anger, accusing the pharmaceutical industry of making up diseases, hiding dangerous side effects, and more. This book was written in response to that experience, critically examining public perceptions and industry realities. Starting with 4 Secrets that Drug CTrade Review"Oz should invite LaMattina back on his show. Since LaMattina treats all concerns respectfully, Oz needn’t worry about feeling devalued or distrusted." (Barron's, 5 May 2014) “This is an honest book by an insider who believes in the basic good that the industry does.” (The Quarterly Review of Biology, 1 September 2013) “Summing Up: Recommended. General audiences.” (Choice, 1 September 2013) “For those more loosely associated or aspiring to work with in it, I particularly recommend this book as a balanced and informative read on the pressures the industry faces. It should also provide the basis for more reasoned argument and forewarn anyone else potentially ambushed by a TV show.” (ChemMedChem, 19 July 2013) “That said, the suggestions made by LaMattina for improvements in productivity and transparency are timely, and the book makes interesting if unexciting reading.” (Chemistry & Industry, 1 June 2013) “John LaMattina (ex-head of Pfizer's global R&D) has a new book out about the industry, called Devalued and Distrusted. He tells Pharmalot that he got the idea to write a sequel to his earlier book, Drug Truths, when he appeared on the "Dr. Oz" show.” (In The Pipeline, 1 December 2012) Table of ContentsACKNOWLEDGMENTS ix INTRODUCTION 1 CHAPTER 1 THE FOUR SECRETS THE DRUG COMPANIES DON’T WANT YOU TO KNOW 4 Drug Companies Underestimate Dangerous Side Effects 5 Drug Companies Control Much of the Information Your Doctor Gets 10 You’re Often Prescribed Drugs That You Don’t Need 14 Drugs Target the Symptoms, Not the Cause 19 Conclusion 22 References 23 CHAPTER 2 WHAT HAS HAPPENED TO R&D PRODUCTIVITY? 25 Impact of Mergers on R&D Productivity 26 Heightened FDA Requirements for NDAs 34 Higher Hurdles Set by Payers 41 Conclusion 46 References 48 CHAPTER 3 KEY THERAPEUTIC AREAS FOR IMPROVING HEALTH 49 Cancer 51 Diseases of the Brain 54 Cardiovascular Disease (CVD) 60 Diabetes 63 Bacterial Infections 65 Conclusion 68 References 69 CHAPTER 4 IMPROVING R&D OUTPUT 71 The Views of Others 72 Pharma’s Blockbuster Mentality Needs to Change 72 Can “Predictive Innovation” Lead to Greater Success Rates? 76 Would Royalties Make Scientists More Productive? 78 Will Drug Repositioning Help Fill the R&D Pipeline? 80 Consultants Don’t Always Have the Facts 82 Personal Views 84 Discovery Must Focus on Productivity 85 Does Size Help or Hinder R&D Productivity? 87 To Outsource or Not to Outsource? That’s the Pharma R&D Question 89 Big Pharma Early Research Collaborations 92 Conclusion 93 References 95 CHAPTER 5 RESTORING PHARMA’S IMAGE 96 Illegal Detailing of Drugs 97 Pharmaceutical Companies Should Drop TV Ads 98 The Need for Greater Transparency 100 How Committed Is Big Pharma to Rare Diseases? 102 Pharmaceutical Companies and Philanthropy 104 Pharma Needs to Have Its Scientists Tell Their Stories 105 Conclusion 106 References 107 CHAPTER 6 FINAL THOUGHTS 109 References 114 INDEX 115

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Book SynopsisThis book comprehensively describes the development and practice of DNA-encoded library synthesis technology. Together, the chapters detail an approach to drug discovery that offers an attractive addition to the portfolio of existing hit generation technologies such as high-throughput screening, structure-based drug discovery and fragment-based screening. The book: Provides a valuable guide for understanding and applying DNA-encoded combinatorial chemistry Helps chemists generate and screen novel chemical libraries of large size and quality Bridges interdisciplinary areas of DNA-encoded combinatorial chemistry synthetic and analytical chemistry, molecular biology, informatics, and biochemistry Shows medicinal and pharmaceutical chemists how to efficiently broaden available chemical space for drug discovery Provides expert and up-to-date summary of reported literature for DNA-encoded and DNA-directed chemistry technologyTable of ContentsPreface vii Acknowledgments ix Introductory Comments xi Contributors xxiii 1 Just enough knowledge… 1Agnieszka Kowalczyk 2 A brief history of the development of combinatorial chemistry and the emerging need for DNA-encoded chemistry 19Robert A. Goodnow, Jr. 3 A brief history of DNA-encoded chemistry 45Anthony D. Keefe 4 DNA-Compatible Chemistry 67Kin-Chun Luk and Alexander Lee Satz 5 Foundations of a DNA-encoded library (DEL) 99Alexander Lee Satz 6 Exercises in the Synthesis of DNA-encoded Libraries 123Steffen P. Creaser and Raksha A. Acharya 7 The DNA Tag: A Chemical gene designed for DNA-encoded libraries 153Andrew W. Fraley 8 Analytical challenges for DNA-encoded library systems 171George L. Perkins and G. John Langley 9 Informatics: Functionality and architecture for DNA-encoded library production and screening 201John A. Feinberg and Zhengwei Peng 10 Theoretical considerations of the application of DNA-encoded libraries to drug discovery 213Charles Wartchow 11 Begin with the End in Mind: The hit-to-lead process 231John Proudfoot 12 Enumeration and Visualization of Large Combinatorial Chemical Libraries 247Sung-Sau So 13 Screening Large Compound Collections 281Stephen P. Hale 14 Reported applications of DNA-encoded library chemistry 319Johannes Ottl 15 Dual-Pharmacophore DNA-encoded Chemical Libraries 349Jörg Scheuermann and Dario Neri 16 Hit Identification and Hit Follow-up 357Yixin Zhang 17 Using DNA to Program Chemical Synthesis, Discover New Reactions, and Detect Ligand Binding 377Lynn M. McGregor and David R. Liu 18 The changing feasibility and economics of chemical diversity exploration with DNA-encoded combinatorial approaches 417Robert A. Goodnow, Jr. 19 Keeping the promise? An outlook on DNA chemical library technology 427Samu Melkko and Johannes Ottl Index 435

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Book SynopsisA rapidly changing and expanding livestock and poultry production sector is causing a range of environmental problems on local, regional and global scales. Animal Manure Recycling: Treatment and Management presents an accessible overview of environmentally friendly technologies for managing animal manure more efficiently and in a sustainable manner. The book describes the physical and chemical characteristics of animal manure and microbial processes, featuring detailed examples and case studies showing how this knowledge can be used in practice. Readers are introduced to the sustainable use of animal manure for crop fertilisation and soil amelioration. Environmentally friendly technologies for reducing emissions of ammonia, odour and the greenhouse gases nitrous oxide and methane are presented, and reduction of plant nutrient losses using separation technologies is introduced. Finally and most importantly, the book describes methods to commercialise and transferTable of ContentsList of Contributors xiii Preface xv Acknowledgements xvii 1 Animal Manure – From Waste to Raw Materials and Goods 1 Sven Gjedde Sommer References 4 2 Animal Production and Animal Manure Management 5 Sven Gjedde Sommer and Morten Lykkegaard Christensen 2.1 Introduction 5 2.2 Housing, Feedlots and Exercise Areas 7 2.3 Management of Manure 15 2.4 Systems Analysis Method for Assessing Mass Flows 18 2.5 Summary 23 References 23 3 Regulations on Animal Manure Management 25 Sven Gjedde Sommer, Oene Oenema, Teruo Matsunaka and Lars Stoumann Jensen 3.1 Introduction 25 3.2 Environmental Issues 26 3.3 Need for Government Regulations 29 3.4 Global Regulation – Multilateral Environmental Agreements 30 3.5 Regional Regulations – Exemplified with EU Directives and Regulations 31 3.6 National Regulations on Agricultural Pollution 34 3.7 Summary 38 References 39 4 Manure Characterisation and Inorganic Chemistry 41 Morten Lykkegaard Christensen and Sven Gjedde Sommer 4.1 Introduction 41 4.2 Livestock Manure Categories 42 4.3 Physical Characterisation of Manure 45 4.3.1 Particle Size 45 4.4 Manure Inorganic Chemistry 49 4.5 Summary 63 References 63 5 Manure Organic Matter – Characteristics and Microbial Transformations 67 Lars Stoumann Jensen and Sven Gjedde Sommer 5.1 Introduction 67 5.2 Manure Organic Matter Composition 68 5.3 Manure Microbiology 73 5.4 Microbial and Biochemical Transformations in Manure 75 5.5 Transformations of Nitrogen 82 5.6 Summary 87 References 87 6 Sanitation and Hygiene in Manure Management 91 Bj¨orn Vinner°as 6.1 Hygiene Risks Associated with Manure Management 91 6.2 Why Must the Pathogens in Manure be Managed? 92 6.3 Manure Treatment Alternatives 95 6.4 Chemical Treatment 99 6.5 Summary 102 References 103 7 Solid–Liquid Separation of Animal Slurry 105 Morten Lykkegaard Christensen, Knud Villy Christensen and Sven Gjedde Sommer 7.1 Introduction 105 7.2 Removal and Separation Efficiency 106 7.3 In-House Separation 107 7.4 Solid–Liquid Separation of Manure Slurry 108 7.5 Pre-Treatment: Chemical Additives 119 7.6 Post-Treatment: Separation Techniques 124 7.7 Summary 129 References 129 8 Gaseous Emissions of Ammonia and Malodorous Gases 131 Sven Gjedde Sommer and Anders Feilberg 8.1 Introduction 131 8.2 Characteristics of Ammonia and Hydrogen Sulfide 132 8.3 Processes Involved in Emission 133 8.4 Two-Layer Transport and Release Model 141 8.5 Assessment of Gas Release and Emission 147 8.6 Summary 150 References 151 9 Ammonia and Malodorous Gases: Sources and Abatement Technologies 153 Anders Feilberg and Sven Gjedde Sommer 9.1 Introduction 153 9.2 Measurement Methods 154 9.3 Ammonia Emissions 157 9.4 Odour Emissions 164 9.5 Technologies and Additives to Reduce NH3 and Odour Emissions 167 9.6 Summary 172 References 173 10 Greenhouse Gas Emissions from Animal Manures and Technologies for their Reduction 177 Sven Gjedde Sommer, Tim J. Clough, David Chadwick and Søren O. Petersen 10.1 Introduction 177 10.2 Processes of Methane and Nitrous Oxide Production 179 10.3 Methane Production from Manure 180 10.4 Nitrous Oxide Production from Manure 183 10.5 Reduction in Greenhouse Gas Emissions 186 10.6 Summary 191 References 192 11 Nutrient Leaching and Runoff from Land Application of Animal Manure and Measures for Reduction 195 Peter Sørensen and Lars Stoumann Jensen 11.1 Introduction 195 11.2 Leaching and Runoff of Manure Nitrogen 199 11.3 Leaching and Runoff of Manure Phosphorus 203 11.4 Leaching and Runoff of Potassium 207 11.5 Summary 208 References 208 12 Technologies and Logistics for Handling, Transport and Distribution of Animal Manures 211 Claus Grøn Sørensen, Sven Gjedde Sommer, Dionysis Bochtis and Alan Rotz 12.1 Introduction 211 12.2 Overview of Manure Systems 213 12.3 Animal Manure Characteristics 213 12.4 Removal from Animal Houses 214 12.5 Manure Storage 217 12.6 Transport of Manure 219 12.7 Application of Manure in the Field 220 12.8 Manure Operations Management 222 12.9 Farm Scenarios 232 12.10 Summary 234 References 234 13 Bioenergy Production 237 Sven Gjedde Sommer, Alastair James Ward and James J. Leahy 13.1 Introduction 237 13.2 Biomass and Energy 240 13.3 Biogas Production 252 13.4 Summary 267 References 267 14 Animal Manure Residue Upgrading and Nutrient Recovery in Biofertilisers 271 Lars Stoumann Jensen 14.1 Introduction 271 14.2 Manure Upgrading Options 272 14.3 Composting of Manures 276 14.4 Drying and Pelletising Solid Manures 283 14.5 Manure Combustion and Gasification Ash 284 14.6 Biochar from Pyrolysis or Carbonisation of Solid Manures 287 14.7 Precipitates and Mineral Concentrates from Liquid Manures 288 14.8 Summary 290 References 291 15 Animal Manure Fertiliser Value, Crop Utilisation and Soil Quality Impacts 295 Lars Stoumann Jensen 15.1 Introduction 295 15.2 Fertilisation and Crop Nutrient Use Efficiency 296 15.3 Use of Animal Manures as Organic Fertilisers 302 15.4 Manure Fertiliser Value as Affected by Application Method, Manure Type and Treatment 308 15.5 Summary 324 References 325 16 Life Cycle Assessment of Manure Management Systems 329 Sander Bruun, Marieke ten Hoeve and Morten Birkved 16.1 Introduction 329 16.2 Introduction of Life Cycle Assessment Methodology 330 16.3 Four Phases of a Life Cycle Assessment 330 16.4 Goal and Scope 330 16.5 Inventory Analysis 334 16.6 Impact Assessment 336 16.7 Interpretation 339 16.8 Summary 339 References 341 17 Innovation in Animal Manure Management and Recycling 343 Thomas Schmidt 17.1 Introduction – Why is Innovation Important? 343 17.2 Innovation Typology 345 17.3 Identifying New Innovations 347 17.4 Assessing the Potential of New Innovations 350 17.5 Commercialisation of New Innovations 352 17.6 Summary 355 References 355 Index

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Book SynopsisProvides detailed procedures and useful hints on organometallic reactions of Cu, Rh, Ni, and Au With contributions from leading organic chemists who specialize in the use of organometallics in organic synthesis, this acclaimed Manual offers an especially valuable resource for all synthetic chemists, providing a practical reference for conducting transition metal?mediated synthetic reactions. This Fourth Manual is divided into four chapters: Chapter I: Organocopper Chemistry Chapter II: Organorhodium Chemistry Chapter III: Organonickel Chemistry Chapter IV: Organogold Chemistry Each of these newly written chapters features detailed, practical examples from the literature that guide readers through the preparation of organometallic reagents and their applications in organic synthesis. Procedures are presented in the Manual''s acclaimed step-by-step recipe format, enabling both novices and experienTrade Review“Given the costs in consumables and human resources resulting from a failed or inefficient synthesis, it would seem a worthwhile addition to library of the synthetic laboratory.” (Applied Organometallic Chemistry, 18 August 2014) Table of ContentsList of Contributors vii Preface ix Perspective xiiProf. Dr. Reinhard W. Hoffmann I Organocopper Chemistry 1Bruce H. Lipshutz II Organorhodium Chemistry 135Iwao Ojima III Organonickel Chemistry 317John Montgomery IV Organogold Chemistry 426Norbert Krause Index 547

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Book SynopsisThis book explains the correct logical approach to analysis of forensic scientific evidence. The focus is on general methods of analysis applicable to all forms of evidence. It starts by explaining the general principles and then applies them to issues in DNA and other important forms of scientific evidence as examples.Table of ContentsPreface to the First Edition xi Preface to the Second Edition xv 1. Introduction 1 1.1 Three ‘principles’ 1 1.2 Dreyfus, Bertillon, and Poincaré 3 1.3 Requirements for Forensic Scientific Evidence 5 1.3.1 Reliability 6 1.4 What We Will Cover 6 2. Interpreting Scientific Evidence 9 2.1 Relevance and Probative Value 9 2.1.1 Ideal and Useless Evidence 10 2.1.2 Typical Evidence 11 2.1.3 An Aside on Probability and Odds 11 2.1.4 A Breath-Testing Device 13 2.2 The Likelihood Ratio and Bayes’ Theorem 14 2.2.1 The Likelihood Ratio 14 2.2.2 Bayes’ Theorem 15 2.2.3 The Effect of Prior Odds 16 2.2.4 An HIV Test 16 2.2.5 Transposing the Conditional 17 2.2.6 Giving Evidence 18 2.3 Admissibility and Relevance 19 2.3.1 Prejudging the Case? 20 2.4 Case Studies 21 2.4.1 A Useful Presentation of DNA Evidence 21 2.4.2 The Shoe Mark at the Murder Scene 22 2.4.3 The Probability of Paternity 23 2.4.4 Child Sexual Abuse 26 2.5 Summary 27 3. The Alternative Hypothesis 29 3.1 Some Symbols 29 3.1.1 Hypotheses 29 3.1.2 Evidence 30 3.1.3 Probability 30 3.2 Which Alternative Hypothesis? 30 3.2.1 Probative Value and the Alternative Hypothesis 30 3.2.2 Selecting the Appropriate Alternative Hypotheses 31 3.2.3 Example 32 3.3 Exclusive, Exhaustive, and Multiple Hypotheses 33 3.3.1 Exclusiveness 33 3.3.2 Exhaustiveness 34 3.3.3 Multiple Hypotheses 35 3.4 Immigration and Paternity Cases 35 3.4.1 No Alternative Father 36 3.4.2 A Named Alternative Father 36 3.4.3 An Older Example 37 3.5 ‘It Was My Brother’ 38 3.6 Traces at the Scene and Traces on the Suspect 39 3.6.1 Traces at the Scene 39 3.6.2 Traces on the Accused 39 3.6.3 The Accused’s Race 40 3.7 Hypothetical Questions 40 3.8 Pre-Trial Conferences and Defence Notice 42 3.9 Case Studies 43 3.9.1 Alternative Hypotheses in Cases of Child Sexual Abuse 43 3.9.2 The Shoe Mark Case Again 43 3.9.3 Sally Clark 44 3.10 Summary 45 4. What Questions Can the Expert Deal With? 47 4.1 The Hierarchy of Propositions 47 4.2 The Ultimate Issue Rule 50 4.2.1 Rationale 51 4.2.2 Experts Must Not Give Evidence on Legal Concepts 51 4.2.3 The Rule and Logical Inference 52 4.2.4 The Ultimate Issue Rule Is Correct 53 4.3 Summary 54 5. Explaining the Strength of Evidence 55 5.1 Explaining the Likelihood Ratio 56 5.1.1 Sensitivity Tables 57 5.2 The Weight of Evidence 57 5.3 Words Instead of Numbers? 58 5.3.1 Standardising Word Meanings 59 5.3.2 The Inconsistent Meanings of ‘Consistent’ 60 5.3.3 ‘Could Have’ and ‘Could Have Not’ 61 5.3.4 There’s Nothing Special about Being ‘Unique’ 61 5.3.5 ‘Reliability’ 62 5.3.6 Other Words to Avoid 63 5.4 Dealing with Wrongly Expressed Evidence 63 5.5 Case Studies 64 5.5.1 Shoe Marks 64 5.5.2 Stomach Contents 66 5.5.3 Hair Growth 66 5.6 Summary 67 6. The Case as a Whole 69 6.1 Combining Evidence 69 6.1.1 Dependent and Independent Evidence 70 6.1.2 Conditional Independence 71 6.1.3 Combining Dependent Evidence 72 6.2 Can Combined Weak Evidence Be Stronger Than Its Components? 72 6.3 The Standard of Proof and the Cost of Errors 74 6.3.1 Civil Cases 75 6.3.2 Criminal Cases 75 6.3.3 Child Sex-Abuse Cases 75 6.3.4 Is a Quantifiable Doubt a Reasonable Doubt? 75 6.3.5 What If the Scientific Evidence Is the Only Evidence? 76 6.4 Assessing Prior Odds 76 6.4.1 Prior Odds and the Presumption of Innocence 77 6.5 The Defence Hypothesis and the Prior Odds 78 6.6 Case Studies 78 6.6.1 A Bomb-Hoax Call 78 6.6.2 Loveridge v Adlam 81 6.7 Summary 82 7. Forensic Science Methodology 85 7.1 A General Methodology for Comparative Analysis 86 7.1.1 Choosing Features 86 7.1.2 Choosing How to Compare Features 87 7.1.3 Calculating Same-Source and Different-Source Comparison Scores 88 7.1.4 Generating Likelihood Ratios 90 7.2 Assessing the Performance of an Expert or a Comparison System 90 7.2.1 Discrimination 91 7.2.2 Calibration 91 7.2.3 Misleading Evidence 92 7.2.4 Discrimination versus Calibration 93 7.2.5 Improving Calibration 93 7.3 System Performance Characteristics 95 7.3.1 Tippett Plots 95 7.3.2 Measuring Discrimination and Calibration Separately 96 7.4 Case Assessment and Interpretation (CAI) 98 7.4.1 Defining the Customer Requirement 98 7.4.2 Assessing How Forensic Science Can Help 99 7.4.3 Agreeing on a Case Examination Strategy 99 7.4.4 Examination, Interpretation, and Communication 99 7.4.5 Case Example, Murder or Suicide? 100 7.5 Context Bias 102 7.5.1 Base Rate Information 102 7.5.2 Case Information 103 7.5.3 Reference Material 103 7.5.4 Questioned Material 103 7.6 Summary 104 8. Assigning Likelihood Ratios 107 8.2 Glass Refractive Index 111 8.3 Colour Comparison 113 8.3.1 Colour Feature Selection or Construction 113 8.3.2 Colour Comparison Algorithm 114 8.3.3 Colour Feature and Score Distribution for Collection 114 8.4 Fingerprints 116 8.4.1 Feature Selection or Construction 117 8.4.2 Comparison Algorithm, and Within- and Between-Source Scores 119 8.5 Signatures 121 8.6 Psychological Evidence 125 8.6.1 The Probative Value of Psychological Evidence 125 8.7 Summary 127 9. Errors of Thinking 129 9.1 A Brace of Lawyers’ Fallacies 129 9.1.1 The Prosecutor’s Fallacy 129 9.1.2 The Defence Attorney’s Fallacy 133 9.1.3 Balance 134 9.2 Double-Counting Evidence? 134 9.3 The Accuracy and Reliability of Scientific Evidence 135 9.3.1 Honest Reporting 136 9.3.2 Quality Control 136 9.3.3 Laboratory Error Rate 137 9.4 Case Studies 138 9.4.1 The mad Earl of Ferrers 138 9.4.2 The Blood on the Belt 139 9.4.3 Broken Glass 141 9.5 Summary 144 10. Frequentist Statistics and Database Matching 147 10.1 The Frequentist Statistical Approach 148 10.1.1 Problems of Significance Testing 148 10.1.2 What Is a Confidence Interval? 150 10.2 Databases 152 10.2.1 Using This Evidence 153 10.2.2 Traps with Databases 153 10.3 The Right Questions and the Wrong Questions 154 10.3.1 When the Wrong Questions Give the Right Answers 155 10.4 Summary 158 11. Implications for the Legal System 161 11.1 What Is Expert Evidence? 161 11.1.1 Is Expert Evidence Just Opinion Evidence? 162 11.1.2 Is ‘Expert Opinion’ Different from ‘Lay Opinion’? 163 11.1.3 Expert Evidence as a Subject in Itself 163 11.2 Who Is an Expert? 164 11.2.1 An Organised Body of Knowledge? 165 11.2.2 Forensic Scientists as Expert Witnesses 166 11.3 Insanity and the Ultimate Issue Rule 166 11.3.1 Is Forensic Science Different from Other Sciences? 168 11.4 Novel Forms of Scientific Evidence 168 11.4.1 Additional Requirements for Forensic Scientific Evidence? 168 11.4.2 The End of the Frye Test – Daubert 170 11.4.3 Testing of the Theory or Technique 171 11.4.4 Publication and Peer Review 172 11.4.5 Actual or Potential Error Rates 172 11.4.6 Wide Acceptance 173 11.4.7 Conclusions on Daubert 174 11.5 Knowledge of Context 174 11.5.1 The Importance of Context 174 11.5.2 Defence Disclosure 175 11.6 Court-Appointed Experts 176 11.7 Summary 177 12. Conclusion 179 12.1 Forensic Science as a Science 180 12.2 Conclusions 181 12.3 The Fundamental Questions 181 Appendix 183 A.1 Probability, Odds, Bayes’ Rule and the Weight of Evidence 183 A.1.1 Probability 183 A.1.2 Odds 184 A.1.3 Symbols 185 A.2 Laws of Probability 186 A.3 The Weight of Evidence 190 Index 193

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Book SynopsisExamines the intersection of quantum information and chemical physics The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics. This volume of the series explores the latest research findings, applications, and new research paths from the quantum information science community. It examines topics in quantum computation and quantum information that are related to or intersect with key topics in chemical physics. The reviews address both what chemistry can contribute to quantum information and what quantum information can contribute to the study of chemical systems, surveying both theoretical and experimental quantum information research wTable of ContentsCONTRIBUTORS TO VOLUME 154 v FOREWORD ix PREFACE TO THE SERIES xiii INTRODUCTION TO QUANTUM INFORMATION AND COMPUTATION FOR CHEMISTRY 1 By Sabre Kais BACK TO THE FUTURE: A ROADMAP FOR QUANTUM SIMULATION FROM VINTAGE QUANTUM CHEMISTRY 39 By Peter J. Love INTRODUCTION TO QUANTUM ALGORITHMS FOR PHYSICS AND CHEMISTRY 67 By Man-Hong Yung, James D. Whitfield, Sergio Boixo, David G. Tempel, and Alan Aspuru-Guzik QUANTUM COMPUTING APPROACH TO NONRELATIVISTIC AND RELATIVISTIC MOLECULAR ENERGY CALCULATIONS 107 By Libor Veis and Jiri Pittner DENSITY FUNCTIONAL THEORY AND QUANTUM COMPUTATION 137 By Frank Gaitan and Franco Nori QUANTUM ALGORITHMS FOR CONTINUOUS PROBLEMS AND THEIR APPLICATIONS 151 By A. Papageorgiou and J. F. Traub ANALYTIC TIME EVOLUTION, RANDOM PHASE APPROXIMATION, AND GREEN FUNCTIONS FOR MATRIX PRODUCT STATES 179 By Jesse M. Kinder, Claire C. Ralph, and Garnet Kin-Lic Chan FEW-QUBIT MAGNETIC RESONANCE QUANTUM INFORMATION PROCESSORS: SIMULATING CHEMISTRY AND PHYSICS 193 By Ben Criger, Daniel Park, and Jonathan Baugh PHOTONIC TOOLBOX FOR QUANTUM SIMULATION 229 By Xiao-Song Ma, Borivoje Daki´c, and Philip Walther PROGRESS IN COMPENSATING PULSE SEQUENCES FOR QUANTUM COMPUTATION 241 By J. True Merrill and Kenneth R. Brown REVIEW OF DECOHERENCE-FREE SUBSPACES, NOISELESS SUBSYSTEMS, AND DYNAMICAL DECOUPLING 295 By Daniel A. Lidar FUNCTIONAL SUBSYSTEMS AND STRONG CORRELATION IN PHOTOSYNTHETIC LIGHT HARVESTING 355 By David A. Mazziotti and Nolan Skochdopole VIBRATIONAL ENERGY TRANSFER THROUGH MOLECULAR CHAINS: AN APPROACH TOWARD SCALABLE INFORMATION PROCESSING 371 By C. Gollub, P. von den Hoff, M. Kowalewski, U. Troppmann, and R. de Vivie-Riedle ULTRACOLD MOLECULES: THEIR FORMATION AND APPLICATION TO QUANTUM COMPUTING 403 By Robin Cote DYNAMICS OF ENTANGLEMENT IN ONE- AND TWO-DIMENSIONAL SPIN SYSTEMS 449 By Gehad Sadiek, Qing Xu, and Sabre Kais FROM TOPOLOGICAL QUANTUM FIELD THEORY TO TOPOLOGICAL MATERIALS 509 By Paul Watts, Graham Kells, and Jiri Vala TENSOR NETWORKS FOR ENTANGLEMENT EVOLUTION 567 By Sebastian Meznaric and Jacob Biamonte AUTHOR INDEX 581 SUBJECT INDEX 615

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Book SynopsisThe most comprehensive book available on the subject,Introduction to General, Organic, and Biochemistry, 11th Editioncontinues its tradition of fostering the development of problem-solving skills, featuring numerous examples and coverage of current applications. Skillfully anticipating areas of difficulty and pacing the material accordingly, this readablework provides clear and logical explanations of chemical concepts as well as the right mix of general chemistry, organic chemistry, and biochemistry. An emphasis on real-world topics lets readers clearly see how the chemistry will apply to their career.Table of Contents1 An Introduction to Chemistry 1 1.1 The Nature of Chemistry 2 1.2 A Scientific Approach to Problem Solving 3 1.3 The Particulate Nature of Matter 5 1.4 Classifying Matter 7 Review 9 Review Questions 10 Paired Exercises, Additional Exercises 11 Answers to Practice Exercises 12 2 Standards for Measurement 13 2.1 Scientific Notation 14 2.2 Measurement and Uncertainty 15 2.3 Significant Figures 16 2.4 Significant Figures in Calculations 18 2.5 The Metric System 21 2.6 Dimensional Analysis: A Problem-Solving Method 27 2.7 Measurement of Temperature 30 Chemistry in action Setting Standards 32 2.8 Density 34 Review 37 Review Questions 38 Paired Exercises 39 Additional Exercises 41 Challenge Exercises, Answers to Practice Exercises 43 3 Elements and Compounds 44 3.1 Elements 45 3.2 Introduction to the Periodic Table 49 3.3 Compounds and Formulas 52 Review 57 Review Questions 58 Paired Exercises 59 Additional Exercises 60 Challenge Exercises, Answers to Practice Exercises 61 4 Properties of Matter 62 4.1 Properties of Substances 63 4.2 Physical and Chemical Changes 65 4.3 Learning to Solve Problems 68 4.4 Energy 68 4.5 Heat: Quantitative Measurement 70 4.6 Energy in the Real World 72 Review 74 Review Questions 75 Paired Exercises 76 Additional Exercises 77 Challenge Exercises, Answers to Practice Exercises 78 Putting It Together Chapters 1–4 review 79 5 Early Atomic Theory and Structure 82 5.1 Dalton’s Model of the Atom 83 5.2 Electric Charge 84 5.3 Subatomic Parts of the Atom 85 5.4 The Nuclear Atom 87 5.5 Isotopes of the Elements 89 5.6 Atomic Mass 92 Review 93 Review Questions 94 Paired Exercises 95 Additional Exercises 96 Challenge Exercise, Answers to Practice Exercises 97 6 Nomenclature of Inorganic Compounds 98 6.1 Common and Systematic Names 99 6.2 Elements and Ions 100 6.3 Writing Formulas from Names of Ionic Compounds 103 6.4 Naming Binary Compounds 105 6.5 Naming Compounds Containing Polyatomic Ions 109 6.6 Acids 111 Review 114 Review Questions 115 Paired Exercises 116 Additional Exercises 117 Challenge Exercise, Answers to Practice Exercises 118 Putting It Together Chapters 5–6 review 119 7 Quantitative Composition of Compounds 121 7.1 The Mole 122 7.2 Molar Mass of Compounds 126 7.3 Percent Composition of Compounds 129 7.4 Calculating Empirical Formulas 133 7.5 Calculating the Molecular Formula from the Empirical Formula 135 Review 138 Review Questions, Paired Exercises 139 Additional Exercises 141 Challenge Exercises, Answers to Practice Exercises 142 8 Chemical Equations 143 8.1 The Chemical Equation 144 8.2 Writing and Balancing Chemical Equations 145 8.3 Types of Chemical Equations 150 8.4 Heat in Chemical Reactions 156 8.5 Global Warming: The Greenhouse Effect 159 Review 161 Review Questions, Paired Exercises 163 Additional Exercises 165 Challenge Exercise, Answers to Practice Exercises 166 9 Calculations from Chemical Equations 167 9.1 Introduction to Stoichiometry 168 9.2 Mole–Mole Calculations 170 9.3 Mole–Mass Calculations 173 9.4 Mass–Mass Calculations 174 9.5 Limiting Reactant and Yield Calculations 176 Review 182 Review Questions, Paired Exercises 183 Additional Exercises 185 Challenge Exercises, Answers to Practice Exercises 187 Putting It Together Chapters 7–9 review 188 10 Modern Atomic Theory and the Periodic Table 191 10.1 Electromagnetic Radiation 192 10.2 The Bohr Atom 193 10.3 Energy Levels of Electrons 195 10.4 Atomic Structures of the First 18 Elements 198 10.5 Electron Structures and the Periodic Table 201 Review 206 Review Questions 207 Paired Exercises 208 Additional Exercises 210 Challenge Exercises, Answers to Practice Exercises 211 11 Chemical Bonds: The Formation of Compounds from Atoms 212 11.1 Periodic Trends in Atomic Properties 213 11.2 Lewis Structures of Atoms 216 11.3 The Ionic Bond: Transfer of Electrons from One Atom to Another 217 11.4 Predicting Formulas of Ionic Compounds 222 11.5 The Covalent Bond: Sharing Electrons 224 11.6 Electronegativity 226 11.7 Lewis Structures of Compounds 229 11.8 Complex Lewis Structures 232 11.9 Compounds Containing Polyatomic Ions 234 11.10 Molecular Shape 235 Review 239 Review Questions 240 Paired Exercises 241 Additional Exercises 243 Challenge Exercises 244 Answers to Practice Exercises 245 Putting It Together Chapters 10–11 review 246 12 The Gaseous State of Matter 248 12.1 Properties of Gases 249 12.2 Boyle’s Law 252 12.3 Charles’ Law 256 12.4 Avogadro’s Law 259 12.5 Combined Gas Laws 260 12.6 Ideal Gas Law 264 12.7 Dalton’s Law of Partial Pressures 267 12.8 Density of Gases 270 12.9 Gas Stoichiometry 270 Review 274 Review Questions 276 Paired Exercises 277 Additional Exercises 279 Challenge Exercises, Answers to Practice Exercises 281 13 Liquids 282 13.1 States of Matter: A Review 283 13.2 Properties of Liquids 283 13.3 Boiling Point and Melting Point 286 13.4 Changes of State 288 13.5 Intermolecular Forces 290 13.6 Hydrates 295 13.7 Water, a Unique Liquid 297 Review 300 Review Questions 301 Paired Exercises 302 Additional Exercises 303 Challenge Exercises, Answers to Practice Exercises 304 14 Solutions 305 14.1 General Properties of Solutions 306 14.2 Solubility 307 14.3 Rate of Dissolving Solids 311 14.4 Concentration of Solutions 312 14.5 Colligative Properties of Solutions 320 14.6 Osmosis and Osmotic Pressure 325 Review 326 Review Questions 328 Paired Exercises 329 Additional Exercises 332 Challenge Exercises, Answers to Practice Exercises 333 Putting It Together Chapters 12–14 review 334 15 Acids, Bases, and Salts 337 15.1 Acids and Bases 338 15.2 Reactions of Acids and Bases 342 15.3 Salts 343 15.4 Electrolytes and Nonelectrolytes 344 15.5 Introduction to pH 349 15.6 Neutralization 352 15.7 Writing Net Ionic Equations 354 15.8 Acid Rain 356 Review 357 Review Questions, Paired Exercises 359 Additional Exercises 361 Challenge Exercises, Answers to Practice Exercises 362 16 Chemical Equilibrium 363 16.1 Rates of Reaction 364 16.2 Chemical Equilibrium 365 16.3 Le Châtelier’s Principle 366 16.4 Equilibrium Constants 373 16.5 Ion Product Constant for Water 374 16.6 Ionization Constants 376 16.7 Solubility Product Constant 378 16.8 Buffer Solutions: The Control of pH 381 Review 383 Review Questions 384 Paired Exercises 385 Additional Exercises 387 Challenge Exercises, Answers to Practice Exercises 389 17 Oxidation–Reduction 390 17.1 Oxidation Number 391 17.2 Balancing Oxidation–Reduction Equations 395 17.3 Balancing Ionic Redox Equations 398 17.4 Activity Series of Metals 401 17.5 Electrolytic and Voltaic Cells 403 Review 407 Review Questions 409 Paired Exercises 410 Additional Exercises 412 Challenge Exercises, Answers to Practice Exercises 413 Putting It Together Chapters 15–17 review 414 18 Nuclear Chemistry 417 18.1 Discovery of Radioactivity 418 18.2 Alpha Particles, Beta Particles, and Gamma Rays 421 18.3 Radioactive Disintegration Series 424 18.4 Measurement of Radioactivity 426 18.5 Nuclear Energy 427 18.6 Mass–Energy Relationship in Nuclear Reactions 433 18.7 Biological Effects of Radiation 434 Review 436 Review Questions 437 Paired Exercises 438 Additional Exercises 439 Challenge Exercises, Answers to Practice Exercises 440 Putting It Together Chapter 18 review 441 19 Organic Chemistry: Saturated Hydrocarbons 443 19.1 Organic Chemistry: History and Scope 444 19.2 The Carbon Atom: Bonding, Shape, and Hybridization 445 19.3 Classifying Organic Compounds 447 19.4 Hydrocarbons 449 19.5 Saturated Hydrocarbons: Alkanes 450 19.6 Structural Formulas 451 19.7 Isomerism 453 19.8 Naming Organic Compounds 456 19.9 Introduction to the Reactions of Carbon 461 19.10 Reactions of Alkanes 463 19.11 Cycloalkanes 468 19.12 Gasoline: A Major Petroleum Product 471 Review 473 Review Questions, Paired Exercises 475 Additional Exercises 478 Challenge Exercise, Answers to Practice Exercises 479 20 Unsaturated and Aromatic Hydrocarbons 481 20.1 Bonding in Unsaturated Hydrocarbons 482 20.2 Nomenclature of Alkenes 484 20.3 Geometric Isomerism in Alkenes 487 20.4 Cycloalkenes 492 20.5 Preparation and Properties of Alkenes 493 20.6 Nomenclature and Properties of Alkynes 499 20.7 Aromatic Hydrocarbons: Structure of Benzene 501 20.8 Naming Aromatic Compounds 503 20.9 Polycyclic Aromatic Compounds 508 20.10 Sources and Properties of Aromatic Hydrocarbons 510 Review 513 Review Questions 514 Paired Exercises 515 Additional Exercises, Challenge Exercises 518 Answers to Practice Exercises 519 21 Polymers: Macromolecules 520 21.1 Macromolecules 521 21.2 Synthetic Polymers 521 21.3 Polymer Types 522 21.4 Addition Polymerization 523 21.5 Recycling Plastics 525 21.6 Butadiene Polymers 527 21.7 Geometric Isomerism in Polymers 529 Review 530 Review Questions, Paired Exercises 531 Additional Exercises, Challenge Exercise, Answers to Practice Exercises 532 Putting It Together Chapters 19–21 review 533 22 Alcohols, Ethers, Phenols, and Thiols 537 22.1 Structure and Classification of Alcohols 538 22.2 Naming Alcohols 540 22.3 Physical Properties of Alcohols 542 22.4 Chemical Properties of Alcohols 544 22.5 Common Alcohols 551 22.6 Phenols 554 22.7 Properties and Preparation of Phenols 557 22.8 Ethers 558 22.9 Properties and Preparation of Ethers 561 22.10 Thiols 563 Review 564 Review Questions, Paired Exercises 566 Additional Exercises, Challenge Exercises 570 Answers to Practice Exercises 571 23 Aldehydes and Ketones 572 23.1 Structures of Aldehydes and Ketones 573 23.2 Naming Aldehydes and Ketones 573 23.3 Bonding and Physical Properties 577 23.4 Chemical Properties of Aldehydes and Ketones 580 23.5 Common Aldehydes and Ketones 588 23.6 Condensation Polymers 590 Review 591 Review Questions 592 Paired Exercises 593 Additional Exercises 595 Challenge Exercise 596 Answers to Practice Exercises 597 Putting It Together Chapters 22–23 review 598 24 Carboxylic Acids and Esters 603 24.1 Carboxylic Acids: Nomenclature and Sources of Aliphatic Carboxylic Acids 604 24.2 Physical Properties of Carboxylic Acids 607 24.3 Classification of Carboxylic Acids 609 24.4 Preparation and Chemical Properties of Carboxylic Acids 613 24.5 Nomenclature of Esters 618 24.6 Occurrence and Physical Properties of Esters 621 24.7 Polyesters: Condensation Polymers 621 24.8 Chemical Properties of Esters 622 24.9 Glycerol Esters 624 24.10 Soaps and Synthetic Detergents 627 24.11 Esters and Anhydrides of Phosphoric Acid 631 Review 632 Review Questions, Paired Exercises 635 Additional Exercises 638 Challenge Exercises 639 Answers to Practice Exercises 640 25 Amides and Amines: Organic Nitrogen Compounds 641 25.1 Amides: Nomenclature and Physical Properties 642 25.2 Chemical Properties of Amides 646 25.3 Polyamides: Condensation Polymers 647 25.4 Urea 648 25.5 Amines: Nomenclature and Physical Properties 648 25.6 Preparation of Amines 653 25.7 Chemical Properties of Amines 654 25.8 Sources and Uses of Selected Amines 657 Review 660 Review Questions 661 Paired Exercises 662 Additional Exercises 664 Challenge Exercise, Answers to Practice Exercises 665 Putting It Together Chapters 24–25 review 666 26 Stereoisomerism 671 26.1 Review of Isomerism 672 26.2 Plane-Polarized Light and Optical Activity 672 26.3 Fischer Projection Formulas 675 26.4 Enantiomers 677 26.5 Racemic Mixtures 682 26.6 Diastereomers and Meso Compounds 684 Review 687 Review Questions, Paired Exercises 688 Additional Exercises 691 Challenge Exercise, Answers to Practice Exercises 692 27 Carbohydrates 694 27.1 Carbohydrates: A First Class of Biochemicals 695 27.2 Classification of Carbohydrates 696 27.3 Importance of Carbohydrates for Life 698 27.4 Common Monosaccharides 699 27.5 Structure of Glucose and Other Aldoses 700 27.6 Cyclic Structures of Common Hexoses 704 27.7 Hemiacetals and Acetals 708 27.8 Pentoses 709 27.9 Structures and Properties of Disaccharides 710 27.10 Sweeteners and Diet 713 27.11 Redox Reactions of Monosaccharides 715 27.12 Polysaccharides 719 Review 724 Review Questions, Paired Exercises 727 Additional Exercises, Challenge Exercises 729 Answers to Practice Exercises 730 28 Lipids 731 28.1 Lipid Characteristics and Classification 732 28.2 Simple Lipids 733 28.3 Fats in Metabolism 738 28.4 Compound Lipids 739 28.5 Steroids 743 28.6 Hydrophobic Lipids and Biology 744 Review 750 Review Questions 751 Paired Exercises 752 Additional Exercises, Challenge Exercise, Answers to Practice Exercises 753 Putting It Together Chapters 26–28 review 754 29 Amino Acids, Polypeptides, and Proteins 759 29.1 The Structure–Function Connection 760 29.2 The Nature of Amino Acids 760 29.3 Formation of Polypeptides 766 29.4 Protein Structure 770 29.5 Protein Functions 773 29.6 Some Examples of Proteins and Their Structures 775 29.7 Loss of Protein Structure 783 29.8 Tests for Proteins and Amino Acids 784 29.9 Determination of the Primary Structure of Polypeptides 787 Review 789 Review Questions, Paired Exercises 792 Additional Exercises 794 Challenge Exercise, Answers to Practice Exercises 795 30 Enzymes 796 30.1 Molecular Accelerators 797 30.2 Rates of Chemical Reactions 798 30.3 Enzyme Kinetics 801 30.4 Industrial-Strength Enzymes 803 30.5 Enzyme Active Site 805 30.6 Temperature and pH Effects on Enzyme Catalysis 808 30.7 Enzyme Regulation 809 Review 811 Review Questions 812 Paired Exercises 813 Additional Exercises, Challenge Exercise, Answers to Practice Exercises 814 31 Nucleic Acids and Heredity 815 31.1 Molecules of Heredity—Bases and Nucleosides 816 31.2 Nucleotides: Phosphate Esters 819 31.3 High-Energy Nucleotides 820 31.4 Polynucleotides; Nucleic Acids 822 31.5 Structure of DNA 823 31.6 DNA Replication 827 31.7 RNA: Genetic Transcription 833 31.8 The Genetic Code—Genes and Medicine 836 31.9 Biosynthesis of Proteins 839 31.10 Changing the Genome: Mutations and Genetic Engineering 840 Review 844 Review Questions 846 Paired Exercises 847 Additional Exercises, Challenge Exercise, Answers to Practice Exercises 848 Putting It Together Chapters 29–31 review 850 32 Nutrition 854 32.1 Nutrients and Diet 855 32.2 Energy in the Diet 857 32.3 Macronutrients 858 32.4 Vitamins, Vital Micronutrients 861 32.5 Minerals 863 32.6 Water 864 32.7 Nutrition Content Labeling 864 32.8 Food Additives 866 32.9 A Balanced Diet 868 32.10 Human Digestion 870 Review 873 Review Questions, Paired Exercises 875 Additional Exercises 876 Challenge Exercise, Answers to Practice Exercises 877 33 Bioenergetics 878 33.1 Metabolism and Cell Structure 879 33.2 Biological Oxidation–Reduction: An Important Energy Source 880 33.3 Molecular Oxygen and Metabolism 884 33.4 High-Energy Phosphate Bonds 885 33.5 Phosphorylation: Energy Transfer 886 33.6 ATP Use and Muscle Contraction 889 33.7 Photosynthesis 892 Review 893 Review Questions 894 Paired Exercises 895 Additional Exercises, Challenge Exercises, Answers to Practice Exercises 896 34 Carbohydrate Metabolism 897 34.1 Metabolic Pathways, Carbohydrates, and Cooperation 898 34.2 Anaerobic Sequence 903 34.3 Citric Acid Cycle (Aerobic Sequence) 907 34.4 Gluconeogenesis 910 34.5 Overview of Complex Metabolic Pathways 910 34.6 Hormones 912 34.7 Blood Glucose and Hormones 913 Review 915 Review Questions, Paired Exercises 917 Additional Exercises 918 Challenge Exercise, Answers to Practice Exercises 919 35 Metabolism of Lipids and Proteins 920 35.1 Metabolic Energy Sources: Organs Working Together for the Common Good 921 35.2 Fatty Acid Oxidation (Beta Oxidation) 922 35.3 Fat Storage and Biosynthesis (Lipogenesis) 926 35.4 Ketone Bodies 928 35.5 Metabolic Nitrogen Fixation 929 35.6 Amino Acids and Metabolic Nitrogen Balance 931 35.7 Amino Acids and Nitrogen Transfer 932 35.8 Nitrogen Excretion and the Urea Cycle 934 35.9 Acetyl-CoA, Central Molecule in Metabolism 936 Review 938 Review Questions, Paired Exercises 940 Additional Exercises, Challenge Exercise 941 Answers to Practice Exercises 942 Putting It Together Chapters 32–35 review 943 Appendices I. Mathematical Review A-1 II. Using a Scientific Calculator A-10 III. Units of Measurement A-14 IV. Vapor Pressure of Water at Various Temperatures A-15 V. Solubility Table A-16 VI. Answers to Selected Exercises A-17 VII. Answers to Putting It Together Review Exercises A-48 Glossary G-1 Index I-1

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Book SynopsisVolume 79 in the venerable Organic Reactions series contains two chapters. The first addresses cross-coupling reactions of organotrifluoroborate salts, useful in the development of natural products, materials, and pharmacologically active substances.Table of Contents1. CROSS-COUPLING REACTIONS OF ORGANOTRIFLUOROBORATE SALTS Gary A. Molander and Ludivine Jean-Gerard 1 2. ASYMMETRIC TRANSFORMATIONS BY DEPROTONATION USING CHIRAL LITHIUM AMIDES Nigel S. Simpkins and Michael D. Weller 317 CUMULATIVE CHAPTER TITLES BY VOLUME 637 AUTHOR INDEX, VOLUMES 1–79 653 CHAPTER AND TOPIC INDEX, VOLUMES 1–79 659

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Book SynopsisUnderstanding, identifying and influencing the biological systems are the primary objectives of chemical biology. From this perspective, metal complexes have always been of great assistance to chemical biologists, for example, in structural identification and purification of essential biomolecules, for visualizing cellular organelles or to inhibit specific enzymes. This inorganic side of chemical biology, which continues to receive considerable attention, is referred to as inorganic chemical biology. Inorganic Chemical Biology: Principles, Techniques and Applications provides a comprehensive overview of the current and emerging role of metal complexes in chemical biology. Throughout all of the chapters there is a strong emphasis on fundamental theoretical chemistry and experiments that have been carried out in living cells or organisms. Outlooks for the future applications of metal complexes in chemical biology are Table of ContentsAbout the Editor xiii List of Contributors xv Preface xix Acknowledgements xxi 1. New Applications of Immobilized Metal Ion Affinity Chromatography in Chemical Biology 1 Rachel Codd, Jiesi Gu, Najwa Ejje and Tulip Lifa 1.1 Introduction 1 1.2 Principles and Traditional Use 2 1.3 A Brief History 4 1.4 New Application 1: Non-protein Based Low Molecular Weight Compounds 5 1.4.1 Siderophores 6 1.4.2 Anticancer Agent: Trichostatin A 10 1.4.3 Anticancer Agent: Bleomycin 12 1.4.4 Anti-infective Agents 13 1.4.5 Other Agents 14 1.4.6 Selecting a Viable Target 15 1.5 New Application 2: Multi-dimensional Immobilized Metal Ion Affinity Chromatography 17 1.6 New Application 3: Metabolomics 20 1.7 New Application 4: Coordinate-bond Dependent Solid-phase Organic Synthesis 20 1.8 Green Chemistry Technology 21 1.9 Conclusion 23 Acknowledgments 24 References 24 2. Metal Complexes as Tools for Structural Biology 37 Michael D. Lee, Bim Graham and James D. Swarbrick 2.1 Structural Biological Studies and the Major Techniques Employed 37 2.2 What do Metal Complexes have to Offer the Field of Structural Biology? 38 2.3 Metal Complexes for Phasing in X-ray Crystallography 39 2.4 Metal Complexes for Derivation of Structural Restraints via Paramagnetic NMR Spectroscopy 41 2.4.1 Paramagnetic Relaxation Enhancement (PRE) 42 2.4.2 Residual Dipolar Coupling (RDC) 43 2.4.3 Pseudo-Contact Shifts (PCS) 43 2.4.4 Strategies for Introducing Lanthanide Ions into Bio-Macromolecules 44 2.5 Metal Complexes as Spin Labels for Distance Measurements via EPR Spectroscopy 53 2.6 Metal Complexes as Donors for Distance Measurements via Luminescence Resonance Energy Transfer (LRET) 54 2.7 Concluding Statements and Future Outlook 56 References 56 3. AAS, XRF, and MS Methods in Chemical Biology of Metal Complexes 63 Ingo Ott, Christophe Biot and Christian Hartinger 3.1 Introduction 63 3.2 Atomic Absorption Spectroscopy (AAS) 64 3.2.1 Fundamentals and Basic Principles of AAS 64 3.2.2 Instrumental and Technical Aspects of AAS 65 3.2.3 Method Development and Aspects of Practical Application 67 3.2.4 Selected Application Examples 69 3.3 Total Reflection X-Ray Fluorescence Spectroscopy (TXRF) 72 3.3.1 Fundamentals and Basic Principles of TXRF 72 3.3.2 Instrumental/Methodical Aspects of TXRF and Applications 73 3.4 Subcellular X-ray Fluorescence Imaging of a Ruthenium Analogue of the Malaria Drug Candidate Ferroquine Using Synchrotron Radiation 74 3.4.1 Application of X-ray Fluorescence in Drug Development Using Ferroquine as an Example 75 3.5 Mass Spectrometric Methods in Inorganic Chemical Biology 80 3.5.1 Mass Spectrometry and Inorganic Chemical Biology: Selected Applications 83 3.6 Conclusions 90 Acknowledgements 90 References 90 4. Metal Complexes for Cell and Organism Imaging 99 Kenneth Yin Zhang and Kenneth Kam-Wing Lo 4.1 Introduction 99 4.2 Photophysical Properties 100 4.2.1 Fluorescence and Phosphorescence 100 4.2.2 Two-photon Absorption 101 4.2.3 Upconversion Luminescence 102 4.3 Detection of Luminescent Metal Complexes in an Intracellular Environment 104 4.3.1 Confocal Laser-scanning Microscopy 104 4.3.2 Fluorescence Lifetime Imaging Microscopy 105 4.3.3 Flow Cytometry 106 4.4 Cell and Organism Imaging 107 4.4.1 Factors Affecting Cellular Uptake 107 4.4.2 Organelle Imaging 116 4.4.3 Two-photon and Upconversion Emission Imaging for Cells and Organisms 133 4.4.4 Intracellular Sensing and Labeling 136 4.5 Conclusion 143 Acknowledgements 143 References 143 5. Cellular Imaging with Metal Carbonyl Complexes 149 Luca Quaroni and Fabio Zobi 5.1 Introduction 149 5.2 Vibrational Spectroscopy of Metal Carbonyl Complexes 151 5.3 Microscopy and Imaging of Cellular Systems 154 5.3.1 Techniques of Vibrational Microscopy 155 5.4 Infrared Microscopy 155 5.4.1 Concentration Measurements with IR Spectroscopy and Spectromicroscopy 157 5.4.2 Water Absorption 158 5.4.3 Metal Carbonyls as IR Probes for Cellular Imaging 158 5.4.4 In Vivo Uptake and Reactivity of Metal Carbonyl Complexes 162 5.5 Raman Microscopy 167 5.5.1 Concentration Measurements with Raman Spectroscopy and Spectromicroscopy 169 5.5.2 Metal Carbonyls as Raman Probes for Cellular Imaging 169 5.6 Near-field Techniques 171 5.6.1 Concentration Measurements with Near-field Techniques 172 5.6.2 High-resolution Measurement of Intracellular Metal–Carbonyl Accumulation by Photothermal Induced Resonance 173 5.7 Comparison of Techniques 175 5.8 Conclusions and Outlook 176 Acknowledgements 177 References 178 6. Probing DNA Using Metal Complexes 183 Lionel Marcélis, Willem Vanderlinden and Andrée Kirsch-De Mesmaeker 6.1 General Introduction 183 6.2 Photophysics of Ru(II) Complexes 184 6.2.1 The First Ru(II) Complex Studied in the Literature: [Ru(bpy)3]2+ 184 6.2.2 Homoleptic Complexes 186 6.2.3 Heteroleptic Complexes 186 6.2.4 Photoinduced Electron Transfer (PET) and Energy Transfer Processes 188 6.3 State-of-the-art on the Interactions of Mononuclear Ru(II) Complexes with Simple Double-stranded DNA 190 6.3.1 Studies on Simple Double-stranded DNAs 191 6.3.2 Influence of DNA on the Emission Properties 193 6.4 Structural Diversity of the Genetic Material 194 6.4.1 Mechanical Properties of DNA 195 6.4.2 DNA Topology 195 6.4.3 SMF Study with [Ru(phen)2(PHEHAT)]2+ and [Ru(TAP)2(PHEHAT)]2+ 198 6.5 Unusual Interaction of Dinuclear Ru(II) Complexes with Different DNA Types 200 6.5.1 Reversible Interaction of [{(Ru(phen)2}2HAT]4+ with Denatured DNA 201 6.5.2 Targeting G-quadruplexes with Photoreactive [{Ru(TAP)2}2TPAC]4+ 204 6.5.3 Threading Intercalation 205 6.6 Conclusions 207 Acknowledgement 208 References 208 7. Visualization of Proteins and Cells Using Dithiol-reactive Metal Complexes 215 Danielle Park, Ivan Ho Shon, Minh Hua, Vivien M. Chen and Philip J. Hogg 7.1 The Chemistry of As(III) and Sb(III) 215 7.2 Cysteine Dithiols in Protein Function 217 7.3 Visualization of Dithiols in Isolated Proteins with As(III) 218 7.4 Visualization of Dithiols on the Mammalian Cell Surface with As(III) 218 7.5 Visualization of Dithiols in Intracellular Proteins with As(III) 219 7.6 Visualization of Tetracysteine-tagged Recombinant Proteins in Cells with As(III) 219 7.7 Visualization of Cell Death in the Mouse with Optically Labelled As(III) 220 7.7.1 Cell Death in Health and Disease 220 7.7.2 Cell Death Imaging Agents 222 7.7.3 Visualization of Cell Death in Mouse Tumours, Brain and Thrombi with Optically Labelled As(III) 223 7.8 Visualization of Cell Death in Mouse Tumours with Radio-labelled As(III) 225 7.9 Summary and Perspectives 227 References 227 8. Detection of Metal Ions, Anions and Small Molecules Using Metal Complexes 233 Qin Wang and Katherine J. Franz 8.1 How Do We See What’s in a Cell? 233 8.1.1 Why Metal Complexes as Sensors? 234 8.1.2 Design Strategies for Sensors Built with Metal Complexes 234 8.1.3 General Criteria of Metal-based Sensors for Bioimaging 236 8.2 Metal Complexes for Detection of Metal Ions 236 8.2.1 Tethered Sensors for Detecting Metal Ions 237 8.2.2 Displacement Sensors for Detecting Metal Ions 240 8.2.3 MRI Contrast Agents for Detecting Metal Ions 240 8.2.4 Chemodosimeters for Metal Ions 249 8.3 Metal Complexes for Detection of Anions and Neutral Molecules 252 8.3.1 Tethered Approach: Metal Complex as Recognition Unit 255 8.3.2 Displacement Approach: Metal Complex as Quencher 258 8.3.3 Dosimeter Approach 262 8.4 Conclusions 268 Acknowledgements 268 Abbreviations 268 References 269 9. Photo-release of Metal Ions in Living Cells 275 Celina Gwizdala and Shawn C. Burdette 9.1 Introduction to Photochemical Tools Including Photocaged Complexes 275 9.2 Calcium Biochemistry and Photocaged Complexes 278 9.2.1 Strategies for Designing Photocaged Complexes for Ca2+ 278 9.2.2 Biological Applications of Photocaged Ca2+ Complexes 282 9.3 Zinc Biochemistry and Photocaged Complexes 284 9.3.1 Biochemical Targets for Photocaged Zn2+ Complexes 284 9.3.2 Strategies for Designing Photocaged Complexes for Zn2+ 286 9.4 Photocaged Complexes for Other Metal Ions 291 9.4.1 Photocaged Complexes for Copper 291 9.4.2 Photocaged Complexes for Iron 295 9.4.3 Photocaged Complexes for Other Metal Ions 297 9.5 Conclusions 298 Acknowledgment 298 References 298 10. Release of Bioactive Molecules Using Metal Complexes 309 Peter V. Simpson and Ulrich Schatzschneider 10.1 Introduction 309 10.2 Small-molecule Messengers 310 10.2.1 Biological Generation and Delivery of CO, NO, and H2S 310 10.2.2 Metal–Nitrosyl Complexes for the Cellular Delivery of Nitric Oxide 311 10.2.3 CO-releasing Molecules (CORMs) 314 10.3 “Photouncaging” of Neurotransmitters from Metal Complexes 321 10.3.1 “Caged” Compounds 321 10.3.2 “Uncaging” of Bioactive Molecules 322 10.4 Hypoxia Activated Cobalt Complexes 324 10.4.1 Bioreductive Activation of Cobalt Complexes 324 10.4.2 Hypoxia-activated Cobalt Prodrugs of DNA Alkylators 326 10.4.3 Hypoxia-activated Cobalt Prodrugs of MMP Inhibitors 329 10.5 Summary 333 Acknowledgments 333 References 323 11. Metal Complexes as Enzyme Inhibitors and Catalysts in Living Cells 341 Julien Furrer, Gregory S. Smith and Bruno Therrien 11.1 Introduction 341 11.2 Metal-based Inhibitors: From Serendipity to Rational Design 342 11.2.1 Mimicking the Structure of Known Enzyme Binders 342 11.2.2 Coordinating Known Enzymatic Inhibitors to Metal Complexes 343 11.2.3 Exchanging Ligands to Inhibit Enzymes 344 11.2.4 Controlling Conformation by Metal Coordination 344 11.2.5 Competing with Known Metallo-Enzymatic Processes 345 11.3 The Next Generation: Polynuclear Metal Complexes as Enzyme Inhibitors 346 11.3.1 Polyoxometalates: Broad Spectrum Enzymatic Inhibitory Effects 347 11.3.2 Polynuclear G-quadruplex DNA Stabilizers: Potential Inhibitors of Telomerase 349 11.3.3 Polynuclear Polypyridyl Ruthenium Complexes: DNA Topoisomerase II Inhibitors 352 11.4 Metal Complexes as Catalysts in Living Cells 355 11.4.1 Catalysis of NAD+/NADH 355 11.4.2 Oxidation of the Thiols Cysteine and Glutathione 357 11.4.3 Cytotoxicity Controlled by Oxidation 361 11.5 Catalytic Conversion and Removal of Functional Groups 361 11.6 Catalytically Controlled Carbon–Carbon Bond Formation 362 11.7 Conclusion 364 References 364 12. Other Applications of Metal Complexes in Chemical Biology 373 Tanmaya Joshi, Malay Patra and Gilles Gasser 12.1 Introduction 373 12.2 Surface Immobilization of Proteins and Enzymes 373 12.3 Metal Complexes as Artificial Nucleases 378 12.3.1 Mono- and Multinuclear Cu(II) and Zn(II) Complexes 380 12.3.2 Lanthanide Complexes 388 12.4 Cellular Uptake Enhancement Using Metal Complexes 390 12.5 Conclusions 394 Acknowledgments 394 References 394 Index 403

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Book SynopsisA contemporary compilation of recent achievements in organometallic chemistry The prestigious International Conference on Organometallic Chemistry (ICOMC) was launched in 1963, providing a forum for researchers from around the world to share their findings and explore new paths to advance our knowledge and application of organometallic chemistry. The 25th ICOMC, held in Lisbon in 2012, gathered more than 1,200 participants from 54 countries. This volume celebrates the 25th Silver Edition and the 50th Gold Year of the ICOMC. Featuring contributions from invited 25th ICOMC speakers, Advances in Organometallic Chemistry and Catalysis highlights recent achievements and new and emerging areas of research in the field. Its seven sections cover: Activation and Functionalization of Carbon Single Bonds and Small Molecules Organometallic Synthesis and Catalysis Organometallic Polymerization Catalysis Organometallic Polymers aTrade Review“The book is written in good scientific English and should be easily understood by a graduate-level scientist who has some familiarity with the topics.” (Applied Organometallic Chemistry, 1 May 2015) Table of ContentsPREFACE xi CONTRIBUTORS xv PART I ACTIVATION AND FUNCTIONALIZATION OF CARBON SINGLE BONDS AND OF SMALL MOLECULES 1 1 Organometallic Complexes as Catalysts in Oxidation of C—H Compounds 3 Georgiy B. Shul’pin 2 Toward Functionalization of Alkanes Under Environmentally Benign Conditions 15 Armando J. L. Pombeiro 3 Self-assembled Multicopper Complexes and Coordination Polymers for Oxidation and Hydrocarboxylation of Alkanes 27 Alexander M. Kirillov, Marina V. Kirillova, and Armando J. L. Pombeiro 4 Activation of C—O and C—F Bonds by Pincer-iridium Complexes 39 Jason Hackenberg, Karsten Krogh-Jespersen, and Alan S. Goldman 5 Functionalization of sp2 and sp3 Carbon Centers Catalysed by Polyoxometalates and Metalloporphyrins 59 M´ario M. Q. Sim˜oes, Isabel C. M. S. Santos, Maria Gra¸ca P. M. S. Neves, Ana M. V. Cavaleiro, and Jos´e A. S. Cavaleiro 6 Quasi-borinium Cation Based on Cobalt Bis(dicarbollide): Its Lewis Acidity and C—H and C—X Bond Activation 73 V. I. Bregadze, I. B. Sivaev, I. D. Kosenko, I. A. Lobanova, Z. A. Starikova, and I. A. Godovikov 7 Transition-metal-promoted Functionalization of Carboranes 81 Zaozao Qiu and Zuowei Xie 8 Weak Interactions and M—H Bond Activation 97 Elena Shubina, Natalia Belkova, Oleg Filippov, and Lina Epstein PART II ORGANOMETALLIC SYNTHESIS AND CATALYSIS 111 9 Complexes with Protic N-Heterocyclic Carbene (NR,NH-NHC) Ligands 113 F. Ekkehardt Hahn 10 Cyclopentadienyl-functionalized N-Heterocyclic Carbene Complexes of Iron and Nickel: Catalysts for Reductions 133 Beatriz Royo 11 Palladium-(acyclic diaminocarbene) Species as Alternative to Palladium-(nitrogen heterocyclic carbenes) in Cross-coupling Catalysis 145 Vadim P. Boyarskiy, Konstantin V. Luzyanin, and Vadim Yu. Kukushkin 12 Synthesis of Metallocenes Via Metathesis in Metal Coordination Spheres 157 Antoni Pietrzykowski and W©©odzimierz Buchowicz 13 Metal-mediated [2 + 3] Dipolar Cycloaddition to Substrates with CN Triple Bond: Recent Advances 171 Konstantin V. Luzyanin and Maxim L. Kznetsov 14 Coordination Chemistry of Oxazoline/Thiazoline-based P,N Ligands 185 Shuanming Zhang, Roberto Pattacini, and Pierre Braunstein 15 “Click” Copper Catalyzed Azide-alkyne Cycloaddition (CuAAC) in Aqueous Medium 199 Joaqu´©¥n Garc´©¥a-A´lvarez and Jose´ Gimeno 16 Organogold Catalysis: Homogeneous Gold-catalyzed Transformations for a Golden Jubilee 207 Fabien Gagosz 17 Vanadium(IV) Complexes Derived from Aromatic o-Hydroxyaldehydes and Tyrosine Derivatives: Catalytic Evaluation in Sulfoxidations 227 Jo˜ao Costa Pessoa, Isabel Correia, and Pedro Ad˜ao 18 Microwave-assisted Catalytic Oxidation of Alcohols to Carbonyl Compounds 233 Yauhen Yu. Karabach, Maximilian N. Kopylovich, Kamran T. Mahmudov, and Armando J. L. Pombeiro 19 Oxidation of Glycerol with Hydrogen Peroxide Catalyzed by Metal Complexes 247 Dalmo Mandelli, Wagner A. Carvalho, Lidia S. Shul’pina, Alexander M. Kirillov, Marina V. Kirillova, Armando J. L. Pombeiro, and Georgiy B. Shul’pin 20 Involvement of an Acetato Ligand in the Reductive Elimination Step of the Rhodium-catalyzed Methanol Carbonylation 259 Duc Hanh Nguyen, Nicolas Lassauque, Thomas Davin, Laurent Maron, Carole Le Berre, Philippe Serp, and Philippe Kalck 21 Half-sandwich Rhodium(III), Iridium(III), and Ruthenium(II) Complexes with Ancillary Pyrazole-based Ligands 269 Claudio Pettinari, Riccardo Pettinari, Corrado Di Nicola, and Fabio Marchetti 22 Carbon-scorpionate Complexes in Oxidation Catalysis 285 Lu´©¥sa M. D. R. S. Martins and Armando J. L. Pombeiro 23 Toward Chemoselective Bioconjugative Desulfitative Catalysis 295 Lanny S. Liebeskind and Ethel C. Garnier-Amblard 24 Sulfoxide Redox Chemistry with Molybdenum Catalysts 305 Maria Jos´e Calhorda and Luis F. Veiros 25 A New Family of Zirconium Complexes Anchored by Dianionic Cyclam-based Ligands: Syntheses, Structures, and Catalytic Applications 315 Ana M. Martins, Rui F. Munh´a, Luis G. Alves, and Shanmuga Bharathi 26 Metal-organo Multicatalysis: An Emerging Concept 325 Alexandre F. Trindade, Jo˜ao N. Rosa, F´abio M. F. Santos, and Pedro M. P. Gois PART III ORGANOMETALLIC POLYMERIZATION CATALYSIS 343 27 Coordinative Chain Transfer Polymerisations and Copolymerisations by Means of Rare Earths Organometallic Catalysts for the Synthesis of Tailor-made Polymers 345 Marc Visseaux, Thomas Chenal, and Philippe Zinck 28 Charge-neutral and Cationic Complexes of Large Alkaline Earths for Ring-opening Polymerization and Fine Chemicals Catalysis 359 Jean-Fran¸cois Carpentier, Bo Liu, and Yann Sarazin PART IV ORGANOMETALLIC POLYMERS AND MATERIALS 379 29 Organometallic Polymers 381 Manuel Serrano-Ruiz, Franco Scalambra, and Antonio Romerosa 30 From Serendipity to Porosity: Synthesis and Reactivity of Coordination Polymers Based on Copper Trinuclear Triangular Motifs 407 Luciano Pandolfo 31 Organometallic Nanoparticles 421 Patricia Lara, Karine Philippot, Lise-Marie Lacroix, S´ebastien Lachaize, Nikos Liakakos, Katerina Soulantica, and Bruno Chaudret 32 Organometallic Compounds in the Synthesis of New Materials: Old Ligands, New Tricks 437 Piotr Sobota and ¨©ukasz John 33 The Role of Organometallic Complexes in the Synthesis of Shaped Carbon Materials 445 Neil J. Coville and Edward N. Nxumalo 34 Metal Catalysis in Fullerene Chemistry 459 Salvatore Filippone, Enrique E. Maroto, A´ngel Mart´©¥n-Domenech, and Nazario Mart´©¥n 35 Organometallic Complexes of Sumanene 473 Toru Amaya and Toshikazu Hirao 36 Advances in Luminescent Tetracoordinate Organoboron Compounds 485 D. Suresh and Pedro T. Gomes 37 Mechanochemistry: A Tool in the Synthesis of Catalysts, Metallodrugs, and Metallopharmaceuticals 493 Vˆania Andr´e, Clara S. B. Gomes, and M. Teresa Duarte PART V ORGANOMETALLIC CHEMISTRY AND SUSTAINABLE ENERGY 501 38 Organometallic Complexes for Dye-sensitized Solar Cells (DSSC) 503 Delele W. Ayele, Wei-Nein Su, John Rick, Hung-Ming Chen, Chun-Jern Pan, Nibret G. Akalework, and Bing-Joe Hwang 39 Synthetic Photosynthesis for the Conversion of Large Volumes of Carbon Dioxide into Energy-Rich Molecules: Saving Fossil Fuels by Recycling Carbon 513 Michele Aresta and Angela Dibenedetto 40 Ionic Liquids for Hydrogen Storage: Opportunities for Organometallic Chemistry 529 Martin H. G. Prechtl and Sebastian Sahler PART VI BIOORGANOMETALLIC CHEMISTRY 543 41 Metal Carbonyls for CO-based Therapies: Challenges and Successes 545 Carlos C. Rom˜ao and Helena L. A. Vieira 42 The Ferrocifen Family as Potent and Selective Antitumor Compounds: Mechanisms of Action 563 G´erard Jaouen and Siden Top 43 On the Track to Cancer Therapy: Paving New Ways With Ruthenium Organometallics 581 Tˆania S. Morais and M. Helena Garcia 44 Organometallic Chemistry of Rhenium and Technetium Fueled by Biomedical Applications 589 Ant´onio Paulo, Goreti Ribeiro Morais, and Isabel Santos 45 Metal-based Indolobenzazepines and Indoloquinolines: From Moderate cdk Inhibitors to Potential Antitumor Drugs 605 Michael F. Primik, Lukas K. Filak, and Vladimir B. Arion 46 Metal-based Chelates and Nanosystems as MRI Contrast Agents 619 Sara Figueiredo and Carlos F. G. C. Geraldes PART VII ORGANOMETALLIC ELECTROCHEMISTRY 631 47 Electrochemistry and Supramolecular Interactions of “Ferrocifen” Anticancer Drugs with Cyclodextrins and Lipid Bilayers: An Electrochemical Overview 633 Olivier Buriez, Eric Labb´e, and Christian Amatore 48 Electrochemistry of Fischer Aminocarbene Complexes: Effects of Structure on Redox Properties, Electron Distribution, and Reaction Mechanisms 653 Ji¢§r´©¥ Ludv´©¥k and Irena Hoskovcov´a 49 Electron Transfer-induced Coordination Changes in Organometallic Complexes with Non-innocent Hemilabile Ligands 667 Wolfgang Kaim, Martina Bubrin, and Ralph H¨ubner 50 Redox Potential–Structure Relationships and Parameterization in Characterization and Identification of Organometallic Compounds 677 M. F´atima C. Guedes da Silva and Armando J. L. Pombeiro 51 Endohedral Metallofullerenes Today: More and More Versatile Ships in Multiform Bottles—Electrochemistry of X-Ray Characterized Monometallofullerenes 691 Fabrizia Fabrizi de Biani and Piero Zanello POSTSCRIPT: A SHORT HISTORY OF THE ICOMC CONFERENCES 703 Ekkehardt Hahn INDEX 707

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Book SynopsisA thorough exploration of diversity and social justice within the field of social work Multicultural Social Work Practice: A Competency-Based Approach to Diversity and Social Justice, 2nd Edition has been aligned with the Council on Social Work Education''s 2015 Educational Policy and Standards and incorporates the National Association of Social Workers Standards of Cultural Competence. New chapters focus on theoretical perspectives of critical race theory, microaggressions and changing societal attitudes, and evidence-based practice on research-supported approaches for understanding the influence of cultural differences on the social work practice. The second edition includes an expanded discussion of religion and spirituality and addresses emerging issues affecting diverse populations, such as women in the military. Additionally, Implications for Multicultural Social Work Practice'' at the end of each chapter assist you in applying the informTable of ContentsAbout the Authors xix Part I: Principles and Assumptions of Multicultural Social Work Practice 1 Chapter 1 Cultural Diversity and Implications for Multicultural Social Work Practice 3 Chapter Learning Objectives 3 Overview 4 Voices of Diversity and Marginalization 4 African American Male 4 Gay American 4 Female Worker 5 Person with a Disability 5 Person in Poverty 6 Individual from an Undocumented Immigrant Family 6 Diversification of the United States and Implications for Social Work 10 The Multiple Dimensions of Human Identity 14 Individual Level 16 Group Level 17 Universal Level 18 Individual and Universal Biases in Social Work 18 Multicultural Challenges in Social Work Practice 20 Implications for Multicultural Social Work Practice 22 Summary 23 Chapter 2 Theoretical Foundations for Multicultural Social Work Practice 29 Chapter Learning Objectives 29 Overview 30 Theoretical Perspectives for Competent Multicultural Social Work Practice 30 Ecological Systems Perspective 31 Strengths Perspective 33 Social Justice Perspective 35 Critical Perspective 37 Antiracism as a Social Work Agenda 39 Intersectionality Perspective 43 Implications for Multicultural Social Work Practice 53 Summary 54 Chapter 3 Becoming Culturally Competent in Social Work Practice 59 Chapter Learning Objectives 59 Overview 60 Defining Cultural Competence in Social Work Practice 60 Four Components of Cultural Competence 62 Competency 1: Becoming Aware of One’s Own Values, Biases, and Assumptions about Human Behavior 62 Competency 2: Understanding the Worldviews of Culturally Diverse Clients 63 Competency 3: Developing Appropriate Intervention Strategies and Techniques 64 Competency 4: Understanding Organizational and Institutional Forces That Enhance or Diminish Cultural Competence 66 Working Definition of Cultural Competence 67 Multidimensional Model of Cultural Competence in Social Work 69 Dimension 1: Group-Specific Worldviews 70 Dimension 2: Components of Cultural Competence 71 Dimension 3: Foci of Cultural Competence 77 What Is Multicultural Social Work Practice? 79 Implications for Multicultural Social Work Practice 81 Summary 82 Part II: Systemic Oppression and Social Justice 87 Chapter 4 Understanding the Sociopolitical Implications of Oppression and Power in Social Work Practice 89 Chapter Learning Objectives 89 Overview 90 A Clash of Expectations 90 Effects of Historical and Current Oppression 95 Ethnocentric Monoculturalism 96 Belief in Superiority 96 Belief in the Inferiority of Others 97 Power to Impose Standards 97 Manifestation in Institutions 98 The Invisible Veil 98 Historical Manifestations of Ethnocentric Monoculturalism 99 Impact of Ethnocentric Monoculturalism in Helping Relationships 102 Credibility, Expertness, and Trustworthiness in Multicultural Social Work Practice 105 Credibility of the Social Worker 105 Implications for Multicultural Social Work Practice 110 Summary 111 Chapter 5 Microaggressions in Social Work Practice 117 Chapter Learning Objectives 117 Overview 118 What Did He Really Mean? 118 Microaggression as a Form of Oppression 121 Microaggressions and the Clash of Sociodemographic Realities 122 Microaggressions and the Invisibility of Unintentional Expressions of Bias 131 Microaggressions and the Perceived Minimal Harm 133 The Catch-22 of Responding to Microaggressions 133 Categories of Microaggressions 133 Social Work Practice and Microaggression 136 Microinsults and Direct Social Work Practice 137 Microinvalidations and Direct Social Work Practice 140 Implications for Multicultural Social Work Practice 144 Summary 145 Part III: Racial/Cultural Identity Development 149 Chapter 6 Racial/Cultural Minority Identity Development 151 Chapter Learning Objectives 151 Overview 152 Who Am I? 152 Racial/Cultural Identity Development Models 154 Black Identity Development Models 156 Other Racial/Ethnic Identity Development Models 157 Feminist Identity Theory 158 Working Racial/Cultural Identity Development Model 158 Conformity Stage 159 Who Am I—White or Black? 160 Dissonance Stage 165 Resistance and Immersion Stage 166 Introspection Stage 168 Integrative Awareness Stage 170 Implications for Multicultural Social Work Practice 172 Summary 173 Chapter 7 White Racial Identity Development 179 Chapter Learning Objectives 179 Overview 180 “What Does It Mean to Be White?” 180 Forty-Two-Year-Old White Businessman 180 Twenty-Six-Year-Old White Female College Student 181 Sixty-Five-Year-Old White Male Construction Worker (Retired) 181 Thirty-Four-Year-Old White Female Stockbroker 182 Twenty-Nine-Year-Old Latina Administrative Assistant 182 Thirty-Nine-Year-Old Black Male Salesman 183 Twenty-One-Year-Old Chinese American Male College Student (Majoring in Ethnic Studies) 183 The Invisible Whiteness of Being 184 Understanding the Dynamics of Whiteness 185 Models of White Racial Identity Development 187 The Hardiman White Racial Identity Development Model 188 The Helms White Racial Identity Model 191 The Process of White Racial Identity Development: A Descriptive Model 196 Conformity Stage 196 Dissonance Stage 197 Resistance and Immersion Stage 199 Introspection Stage 200 Integrative Awareness Stage 201 Implications for Multicultural Social Work Practice 202 Summary 203 Part IV: Practice Dimensions of Multicultural Social Work 207 Chapter 8 Barriers to Effective Multicultural Clinical Practice 209 Chapter Learning Objectives 209 Overview 210 Cultural Barriers: A Case Example 210 Generic Characteristics of Counseling and Therapy 214 Sources of Conflict and Misinterpretation in Clinical Practice 218 Culture-Bound Values 218 Class-Bound Values 226 Language Barriers 232 Generalizations and Stereotypes: Some Cautions 233 Implications for Multicultural Social Work Practice 234 Summary 235 Chapter 9 Cultural Styles in Multicultural Intervention Strategies 241 Chapter Learning Objectives 241 Overview 242 “Speaking from My ‘Cultural Space’”: A Case Example 242 Communication Styles 244 Nonverbal Communication 246 Proxemics 246 Kinesics 247 Paralanguage 250 High- versus Low-Context Communication 252 Sociopolitical Facets of Nonverbal Communication 254 Nonverbals as Reflections of Bias 255 Nonverbals as Triggers of Biases and Fears 258 Differential Skills in Multicultural Social Work Practice 261 Implications for Multicultural Social Work Practice 264 Summary 265 Chapter 10 Multicultural Family Social Work Interventions 269 Chapter Learning Objectives 269 Overview 270 Family Life, Mental Health, and Culture: A Case Study 270 Family Systems Approaches and Assumptions 276 Issues in Working with Racial/Ethnic Minority Families 279 Racial/Ethnic Minority Reality 279 Conflicting Value Systems 280 Biculturalism and Acculturation 280 Ethnic Differences in Minority Status 281 Ethnicity and Language 283 Ethnicity and Social Class 284 Multicultural Family Social Work: A Conceptual Model 285 People-Nature Relationship Dimension 286 Time Dimension 288 Relational Dimension 290 Activity Dimension 291 Nature of People Dimension 293 Implications for Multicultural Social Work Practice 294 Summary 296 Chapter 11 Religion, Spirituality, and Indigenous Methods of Healing 301 Chapter Learning Objectives 301 Overview 302 Religion, Spirituality, and Social Work Education 302 Religious Affiliation and Ethnic Identity 306 Asian Americans and Pacific Islanders and Religious Identity 307 African American Religious Identity 307 Latino/Hispanic Religious Identity and Affiliation 308 Native American Religious Practices 309 Muslim Americans and Religious Affiliation 309 Spiritual Assessments in Social Work Practice 310 Indigenous Spirituality and Healing 311 Spirit Attacks: The Case of Vang Xiong 312 The Legitimacy of Culture-Bound Syndromes: Nightmare Deaths and the Hmong Sudden Death Phenomenon 314 Causation and Spirit Possession 318 Shaman as Therapist: Commonalities 320 Principles of Indigenous Healing 321 Holistic Outlook, Interconnectedness, and Harmony 324 Belief in Metaphysical Levels of Existence 325 Spirituality in Life and the Cosmos 327 Implications for Multicultural Social Work Practice 330 Summary 333 Chapter 12 Multicultural Organizational Change: Antiracist Practice and Social Justice 341 Chapter Learning Objectives 341 Overview 342 Where Do Social Workers Do Social Work? 342 Monocultural versus Multicultural Organizational Perspectives in Social Work 345 Lesson 1: A failure to develop a balanced perspective between person focus and systems focus can result in false attribution of the problem 348 Lesson 2: A failure to develop a balanced perspective between person focus and system focus can result in an ineffective and inaccurate treatment plan that is potentially harmful to the client 349 Lesson 3: When the “client” is an organization or a larger system and not an individual, a major paradigm shift is needed to attain a true understanding of the problem and identify the solution 349 Lesson 4: Organizations are microcosms of the wider society from which they originate. As a result, they are likely to be reflections of the monocultural values and practices of the larger culture 350 Lesson 5: Organizations are powerful entities that inevitably resist change and possess within their arsenal many ways to force compliance in individuals 350 Lesson 6: When multicultural organizational development is required, alternative helping roles that emphasize systems intervention must be part of the role repertoire of the social worker 351 Lesson 7: Although remediation will always be needed, prevention is better 351 Models of Multicultural Organizational Development 352 Culturally Competent Social Service Agencies 355 Antiracist Practice and Social Justice 359 Principle 1: Having Intimate and Close Contact with Others 360 Principle 2: Cooperating Rather Than Competing 361 Principle 3: Sharing Mutual Goals 362 Principle 4: Exchanging Accurate Information 363 Principle 5: Sharing an Equal Relationship 364 Principle 6: Supporting Racial Equity by Leaders and Groups in Authority 366 Principle 7: Feeling Connected and Experiencing a Strong Sense of Belonging 367 Implications for Multicultural Social Work Practice 368 Summary 369 Chapter 13 Evidence-Based Multicultural Social Work Practice 373 Chapter Learning Objectives 373 Overview 374 From “Doing Good” to “Doing Well” 374 What Is Evidence-Based Practice? 375 Evidence-Based Practice with Clients of Color 376 Evidence-Based Practice and Empirically Supported Treatments 378 Integration of EBP and EST to Enhance Cultural Sensitivity 379 Empirically Supported Relationships 385 The Working Alliance 386 Emotional or Interpersonal Bond 388 Empathy 389 Positive Regard, Respect, Warmth, and Genuineness 392 Self-Disclosure 393 Management of Countertransference 393 Goal Consensus 394 Implications for Multicultural Social Work Practice 395 Summary 396 Part V: Culturally Competent Social Work Practice with Diverse Populations 403 Chapter 14 Profiles of Diverse Populations 405 Chapter Learning Objectives 405 Overview 406 Culturally Competent Social Work Practice with African Americans 407 Important Dimensions 407 Culturally Competent Social Work Practice with Asian Americans and Pacific Islanders 412 Important Dimensions 413 Culturally Competent Social Work Practice with Native Americans/First Nations Peoples and Alaska Natives 420 Important Dimensions 422 Culturally Competent Social Work Practice with Latinos/Hispanics 430 Important Dimensions 432 Culturally Competent Social Work Practice with Immigrants and Refugees 440 Important Dimensions 443 Culturally Competent Social Work Practice with Biracial/Multiracial Persons 449 Important Dimensions 450 Culturally Competent Social Work Practice with Women 460 Important Dimensions 462 Culturally Competent Social Work Practice with LGBT Individuals 469 Important Dimensions 470 Culturally Competent Social Work Practice with Older Adults 475 Important Dimensions 476 Culturally Competent Social Work Practice with Persons with Disabilities 485 Important Dimensions 486 Summary 491 Author Index 503 Subject Index 515

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Book SynopsisProvides an overview of the different pathways to produce Synthetic Natural Gas Covers technological, and economic aspects of this Synthetic Natural GasDetails the most popular technologies and state-of-the-art of SNG technologies while also covering recent and future research trendsCovers the main process steps during conversion of coal and dry biomass to SNG: gasification, gas cleaning, methanation and gas upgradingDescribes a number of novel processes for the production of SNG with their specific combination of process steps as well as the boundary conditionsCovers important technical aspects of Power-to-Gas processesTable of ContentsList of Contributors xi 1 Introductory Remarks 1Tilman J. Schildhauer 1.1 Why Produce Synthetic Natural Gas? 1 1.2 Overview 3 2 Coal and Biomass Gasification for SNG Production 5Stefan Heyne, Martin Seemann, and Tilman J. Schildhauer 2.1 Introduction – Basic Requirements for Gasification in the Framework of SNG Production 5 2.2 Thermodynamics of Gasification 6 2.2.1 Gasification Reactions 7 2.2.2 Overall Gasification Process – Equilibrium Based Considerations 7 2.2.3 Gasification – A Multi]step Process Deviating from Equilibrium 11 2.2.4 Heat Management of the Gasification Process 13 2.2.5 Implication of Thermodynamic Considerations for Technology Choice 18 2.3 Gasification Technologies 18 2.3.1 Entrained Flow 19 2.3.2 Fixed Bed 20 2.3.3 Direct Fluidized Bed 22 2.3.4 Indirect Fluidized Bed Gasification 27 2.3.5 Hydrogasification and Catalytic Gasification 34 References 37 3 Gas Cleaning 41Urs Rhyner 3.1 Introduction 41 3.2 Impurities 42 3.2.1 Particulate Matter 42 3.2.2 Tars 43 3.2.3 Sulfur Compounds 43 3.2.4 Halide Compounds 44 3.2.5 Alkali Compounds 44 3.2.6 Nitrogen Compounds 44 3.2.7 Other Impurities 44 3.3 Cold, Warm and Hot Gas Cleaning 45 3.3.1 Example of B]IGFC Gas Cleaning Process Chains 45 3.4 Gas Cleaning Technologies 47 3.4.1 Particulate Matter 47 3.4.2 Tars 52 3.4.3 Sulfur Compounds 57 3.4.4 Hydrodesulfurization 59 3.4.5 Chlorine (Halides) 60 3.4.6 Alkali 61 3.4.7 Nitrogen]containing Compounds 61 3.4.8 Other Impurities 62 3.5 Reactive Hot Gas Filter 62 References 65 4 Methanation for Synthetic Natural Gas Production – Chemical Reaction Engineering Aspects 77Tilman J. Schildhauer 4.1 Methanation – The Synthesis Step in the Production of Synthetic Natural Gas 77 4.1.1 Feed Gas Mixtures for Methanation Reactors 79 4.1.2 Thermodynamic Equilibrium 82 4.1.3 Methanation Catalysts: Kinetics and Reaction Mechanisms 88 4.1.4 Catalyst Deactivation 97 4.2 Methanation Reactor Types 107 4.2.1 Adiabatic Fixed Bed Reactors 109 4.2.2 Cooled Reactors 117 4.2.3 Comparison of Methanation Reactor Concepts 129 4.3 Modeling and Simulation of Methanation Reactors 132 4.3.1 How to Measure (Intrinsic) Kinetics? 133 4.3.2 Modeling of Fixed Bed Reactors 136 4.3.3 Modeling of Isothermal Fluidized Bed Reactors 139 4.4 Conclusions and Open Research Questions 146 4.5 Symbol List 148 References 149 5 SNG Upgrading 161Renato Baciocchi, Giulia Costa, and Lidia Lombardi 5.1 Introduction 161 5.2 Separation Processes for SNG Upgrading 163 5.2.1 Bulk CO2/CH4 Separation 163 5.2.2 Removal of other Compounds and Impurities 169 5.3 Techno]Economical Comparison of Selected Separation Options 174 References 176 6 SNG from Wood – The GoBiGas Project 181Jörgen Held 6.1 Biomethane in Sweden 181 6.2 Conditions and Background for the GoBiGas Project in Gothenburg 184 6.3 Technical Description 185 6.4 Technical Issues and Lessons Learned 188 6.5 Status 188 6.6 Efficiency 188 6.7 Economics 188 6.8 Outlook 189 Acknowledgements 189 References 189 7 The Power to Gas Process: Storage of Renewable Energy in the Natural Gas Grid via Fixed Bed Methanation of CO2/H2 191Michael Specht, Jochen Brellochs, Volkmar Frick, Bernd Stürmer, and Ulrich Zuberbühler 7.1 Motivation 191 7.1.1 History “Renewable Fuel Paths at ZSW” 191 7.1.2 Goal “Energiewende” 192 7.1.3 Goal “Power Based, Carbon Based Fuels” 192 7.1.4 Goal “P2G®” 192 7.1.5 Goal “Methanation” 193 7.2 The Power to Fuel Concept: Co]utilization of (Biogenic) Carbon and Hydrogen 193 7.3 P2G® Technology 196 7.3.1 Methanation Characteristics for CO2 Based Syngas 197 7.3.2 P2G® Plant Layout of 25 kWel, 250 kWel, and 6000 kWel Plants 202 7.4 Experimental Results 206 7.4.1 Methanation Catalysts: Screening, Cycle Resistance, Contamination by Sulfur Components 206 7.4.2 Results with the 25 kWel P2G® Plant 209 7.4.3 Results with the 250 kWel P2G® Plant 210 7.4.4 Results with the 250 kWel P2G® Plant in Combination with Membrane Gas Upgrade 213 7.5 P2G® Process Efficiency 214 7.6 Conclusion and Outlook 217 Acknowledgements 219 References 219 8 Fluidized Bed Methanation for SNG Production – Process Development at the Paul]Scherrer Institut 221Tilman J. Schildhauer and Serge M.A. Biollaz 8.1 Introduction to Process Development 221 8.2 Methane from Wood – Process Development at PSI 223 References 229 9 MILENA Indirect Gasification, OLGA Tar Removal, and ECN Process for Methanation 231Luc P.L.M. Rabou, Bram Van der Drift, Eric H.A.J. Van Dijk, Christiaan M. Van der Meijden, and Berend J. Vreugdenhil 9.1 Introduction 231 9.2 Main Process Steps 233 9.2.1 MILENA Indirect Gasification 233 9.2.2 OLGA Tar Removal 236 9.2.3 HDS and Deep S Removal 237 9.2.4 Reformer 238 9.2.5 CO2 Removal 239 9.2.6 Methanation and Upgrading 239 9.3 Process Efficiency and Economy 240 9.4 Results and Status 241 9.4.1 MILENA 241 9.4.2 OLGA 242 9.4.3 HDS, Reformer, and Methanation 243 9.5 Outlook 245 9.5.1 Pressure 245 9.5.2 Co]production 245 9.5.3 Bio Carbon Capture and Storage 246 9.5.4 Power to Gas 246 Acknowledgements 246 References 247 10 Hydrothermal Production of SNG from Wet Biomass 249Frédéric Vogel 10.1 Introduction 249 10.2 Historical Development 252 10.3 Physical and Chemical Bases 253 10.3.1 Catalysis 254 10.3.2 Phase Behavior and Salt Separation 259 10.3.3 Liquefaction of the Solid Biomass, Tar, and Coke Formation 263 10.4 PSI’s Catalytic SNG Process 266 10.4.1 Process Description and Layout 266 10.4.2 Mass Balance 268 10.4.3 Energy Balance 269 10.4.4 Status of Process Development at PSI 269 10.4.5 Comparison to other SNG Processes 271 10.5 Open Questions and Outlook 273 References 274 11 Agnion’s Small Scale SNG Concept 279Thomas Kienberger and Christian Zuber References 291 12 Integrated Desulfurization and Methanation Concepts for SNG Production 293Christian F.J. König, Maarten Nachtegaal, and Tilman J. Schildhauer 12.1 Introduction 293 12.2 Concepts for Integrated Desulfurization and Methanation 295 12.2.1 Sulfur]Resistant Methanation 295 12.2.2 Regeneration of Methanation Catalysts 297 12.2.3 Discussion of the Concepts 300 12.3 Required Future Research 301 12.3.1 Sulfur Resistant Methanation 301 12.3.2 Periodic Regeneration 302 References 303 Index 307

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Book SynopsisThis encyclopedia uniquely concentrates on biocolloids and biointerfaces rather than the broader field of colloid and interface science.Table of ContentsList of Contributors xxi Preface xxvii 1 Studies On Biocompatible Surface-Active Silica Aerogel and Polyurethane−Siloxane Cross-Linked Structures for Various Surfaces 1K. Seeni Meera, R. Murali Sankar, S. N. Jaisankar, and Asit Baran Mandal 2 Interaction of Anesthetics with Globular Proteins 17Makoto Nishimoto, Michio Yamanaka, and Hitoshi Matsuki 3 Lipid Monolayer and Interaction with Anesthetics 36Yasushi Yamamoto and Keijiro Taga 4 Atomic Force Microscopy for Measuring Interaction Forces in Biological Materials and Cells 59Naoyuki Ishida, Yasuyuki Kusaka, Tomonori Fukasawa, and Hiroyuki Shinto 5 Bacterial Interactions 68Masanori Toyofuku, Yosuke Tashiro, Tomohiro Inaba, and Nobuhiko Nomura 6 2D and 3D Biocompatible Polymers for Biomedical Devices 82Masaru Tanaka 7 Biofilm 94Hisao Morisaki 8 Use of Microorganisms for Complex ORE Beneficiation: Bioflotation as an Example 108Akira Otsuki 9 Biofouling 118Kazuho Nakamura 10 Bioinspired Microemulsions and Their Strategic Pharmacological Perspectives 122Soumik Bardhan, Kaushik Kundu, Gulmi Chakraborty, Bidyut K. Paul, Satya P. Moulik, and Swapan K. Saha 11 Development of Nonfouling Biomaterials 145Ruey-Yug Tsay and Toyoko Imae 12 Surface Characterization of Silver and Fe3O4 Nanoparticles Incorporated into Collagen-based Scaffolds as Biomaterials for Tissue Regeneration: State-of-the-Art and Future Perspectives 161Abhishek Mandal, N. Chandrasekaran, Amitava Mukherjee, and Thothapalli P. Sastry 13 Biomimetic Polymer Aggregates: Self-Assembly Induced by Chemical Reactions 181Eri Yoshida 14 Molecular Interaction in Biomimetics and Biosystems: Chirality and Confinement at Nanodimension 195Nilashis Nandi and Saheb Dutta 15 Softinterface on Biosensing 211Yukichi Horiguchi and Yukio Nagasaki 16 Bioseparation Using Thermoresponsive Polymers 220Kenichi Nagase and Teruo Okano 17 Biosurfactants 231Etsuo Kokufuta 18 Structure and Regulation of the Blood–Brain Barrier 244Yung-Chih Kuo, Chin-Lung Lee, and Jyh-Ping Hsu 19 Boron Tracedrugs as Theranostic Agents for Neutron Dynamic Therapy 255Hitoshi Hori and Hiroshi Terada 20 Carbohydrates as Biocolloids in Nanoscience 260Zaheer Khan, Shokit Hussain, Ommer Bashir, and Shaeel Ahmed Al-Thabaiti 21 High-Strength Poly(Vinyl Alcohol) Hydrogels for Artificial Cartilage 269Atsushi Suzuki and Teruo Murakami 22 Superior Tribological Behaviors of Articular Cartilage and Artificial Hydrogel Cartilage 278Teruo Murakami and Atsushi Suzuki 23 Self-Assembled Cell-Mimicking Vesicles Composed of Amphiphilic Molecules: Structure and Applications 292Swati De and Ranju Prasad Mandal 24 Integrin-Dependent Cell Regulation and its Clinical Application 313Takuya Iyoda, Takuya Matsunaga, and Fumio Fukai 25 Depth Profile of Kr+-Irradiated Chitosan 325Kazunaka Endo 26 Electronic Structure of Chitosan 331Kazunaka Endo 27 Aligned Fibrillar Collagen Matrices 340Ralf Zimmermann, Jens Friedrichs, Babette Lanfer, Uwe Freudenberg, and Carsten Werner 28 Colloidal Crystallization 355Tsuneo Okubo 29 Dielectric Properties of Biological Macromolecules and Biomolecule–Water Interfaces 380Brandon Campbell, Lin Li, and Emil Alexov 30 NMR of Drug Delivery Coupled with Lipid Membrane Dynamics 391Emiko Okamura 31 Stimulus-Responsive Intelligent Drug Delivery System Based on Hydroxyapatite-Related Materials 403Makoto Otsuka 32 Drying Structure 412Tsuneo Okubo 33 Electrophoretic Mobility of Colloidal Particles 430Hiroyuki Ohshima 34 Electrostatic Interaction Between Colloidal Particles 439Hiroyuki Ohshima 35 Physicochemical Properties and Clinical Applications Of Surfactant-Free Emulsions Prepared with Electrolytic Reduction IonWater (ERI) 451Ken-ichi Shimokawa and Fumiyoshi Ishii 36 Steady-State Coupling in Enzyme Membrane 459Kazuo Nomura 37 Evaluation of Zeta-Potential of Individual Exosomes Secreted from Biological Cells Using a Microcapillary Electrophoresis Chip 469Takanori Akagi and Takanori Ichiki 38 Flocculation Dynamics on the Basis of Collision-Limited Analysis 474Yasuhisa Adachi 39 Anisotropic Gel Formation Induced by Dialysis 487Toshiaki Dobashi and Takao Yamamoto 40 Gels 498Etsuo Kokufuta 41 Gel Crystals 514Tsuneo Okubo 42 Oleic Acid-Based Surfactants as Cost-Effective Gemini Surfactants 529Kenichi Sakai and Masahiko Abe 43 Synthesis and Properties of Heterocyclic Cationic Gemini Surfactants 539Avinash Bhadani, Sukhprit Singh, Hideki Sakai, and Masahiko Abe 44 Functional Hydrogel Microspheres 554Daisuke Suzuki, Takuma Kureha, and Koji Horigome 45 Hydrophilic–Lipophilic Balance (HLB): Classical Indexation and Novel Indexation of Surfactant 570Yuji Yamashita and Kazutami Sakamoto Index 000 List of Contributors xix Preface xxv 46 Insulin Fibrillation and Role of Peptides and Small Molecules in its Inhibition Process 575Victor Banerjee and K.P. Das 47 Interfacial Water Between Charge-Neutralized Polymer and Liquid Water 592Hiromi Kitano and Makoto Gemmei-Ide 48 Langmuir Monolayer Interaction of Perfluorooctylated Long-Chain Alcohols With Biomembrane Constituents 597Hiromichi Nakahara and Osamu Shibata 49 Affinity Latex 609Haruma Kawaguchi 50 Latex Diagnosis 614Haruma Kawaguchi 51 Light Scattering and Electrophoretic Light Scattering of Biopolymers 619Etsuo Kokufuta 52 Impact of Line Tension on Colloidal Systems 628Hiroki Matsubara, Takanori Takiue, and Makoto Aratono 53 Liquid Structures and Properties of Lipids 642Makio Iwahashi 54 Birefringence in Lipid Bilayer Membranes 661Kiyoshi Mishima 55 Surface States of Lipid Monolayers Containing Gangliosides 674Shoko Yokoyama 56 Liponanocapsule: A Nanocapsule Built From a Liposomal Template 684Yuuka Fukui and Keiji Fujimoto 57 Physical Phenomena of Magnetic Suspensions for Application to Bioengineering 690Akira Satoh 58 Ion-Sensing Membrane Electrodes in Study of Surfactant–Biopolymer Interaction 704Sudeshna M. Chatterjea, Koustubh Panda, and Satya P. Moulik 59 Membrane Potential as a Function of Dielectric Constant 721Akihiko Tanioka and Hidetoshi Matsumoto 60 Biophysical Studies of a Micellar Protein α-Crystallin by Fluorescence Methods 737Aritra Chowdhury, Rajat Banerjee, and K.P. Das 61 Modeling Muscle Contraction Mechanism in Accordance with Sliding-Filament Theory 753Toshio Mitsui and Hiroyuki Ohshima 62 Nanocarriers of Functional Materials From Amino Acid Surfactants 771Geetha Baskar, S. Angayarkanny, and Asit Baran Mandal 63 Syntheses of Metallic Nanocolloids and the Quenching Abilities of Reactive Oxygen Species 784Yukihide Shiraishi and Naoki Toshima 64 Silver and Gold Nanocomposites: Amino Acid Sidechain Effect on Morphology 790Zoya Zaheer and Rafiuddin 65 Nanogel, an Internally Networked Poly(Amino Acid) Nanoparticle for pH-Responsive Delivery 799Jong-Duk Kim and Chan Woo Park 66 Strategies of Metal Nanoparticles for Nanobiology 812Daisuke Matsukuma and Hidenori Otsuka 67 On-Chip Electrophoresis for Evaluating Zeta-Potential of Nanoliposomes 821Takanori Akagi and Takanori Ichiki 68 Phase Separation in Phospholipid Bilayers Induced by Cholesterol 825Nobutake Tamai, Masaki Goto, and Hitoshi Matsuki 69 Phase Separation Phenomena in Drug Systems 841Andleeb Z. Naqvi and Kabir-ud-Din 70 Bilayer Imaging of Phosphatidylcholines by High-Pressure Fluorometry 860Masaki Goto, Nobutake Tamai, and Hitoshi Matsuki 71 Physiological and Molecular Aspects of Mechanisms Involved in Plant Response to Salt Stress 870Xiaoli Tang, Xingmin Mu, Hongbo Shao, Hongyan Wang, and Marian Brestic 72 Interfacial Phenomena of Pulmonary Surfactant Preparations 885Hiromichi Nakahara, Sannamu Lee, and Osamu Shibata 73 Using Thin Liquid Film for Study of Pulmonary Surfactants 905Dotchi Exerowa, Roumen Todorov, and Dimo Platikanov 74 Probing Receptor–Ligand Interactions on a Single Molecule Level Using Optical Tweezers 915Tim Stangner, Carolin Wagner, Christof Gutsche, Konstanze Stangner, David Singer, Stefano Angioletti-Uberti, and Friedrich Kremer 75 AC Electrokinetics of Concentrated Suspensions of Soft and Hairy Nanoparticles: Model and Experiments 933Silvia Ahualli, Angel V. Delgado, Félix Carrique, and María Luisa Jimenez 76 Electrophoretic Behavior of pH-Regulated Soft Biocolloids 946Li-Hsien Yeh and Jyh-Ping Hsu 77 Electrophoretic Mobility of Soft Particles 961Kimiko Makino and Hiroyuki Ohshima 78 Potential Distribution Around a Hard Particle and a Soft Particle 970Hiroyuki Ohshima 79 Soil Interfacial Electrical Phenomena 979Munehide Ishiguro 80 Pharmaceutical Solid–Water Interface Phenomena Measured by Near-Infrared Spectroscopy 994Yusuke Hattori and Makoto Otsuka 81 Colloid Stability of Biocolloidal Dispersions 1004Tharwat Tadros 82 Stability Ratio and Early-Stage Aggregation Kinetics of Colloidal Dispersions 1014Hiroyuki Ohshima 83 Catanionic Surfactants: Novel Surrogates of Phospholipids 1120Kausik Manna and Amiya Kumar Panda 84 Phase Behavior of Natural-Sourced Surfactant Systems 1144Kenji Aramaki 85 Surfactants and Biosurfactants 1151Youichi Takata 86 Effect of Additives on Self-Association and Clouding Phenomena of Various Surface-Active Drugs 1156Md. Sayem Alam and Asit Baran Mandal 87 Thermodynamic Analysis of Partial Molar Volume in Biocolloidal Systems 1171Michio Yamanaka, Hideyuki Maekawa, Tamaki Yasui, and Hitoshi Matsuki 88 Van Der Waals Interaction Between Colloidal Particles 1187Hiroyuki Ohshima 89 Wormlike Micelles with Nonionic Surfactants 1195Rekha Goswami Shrestha, Kenji Aramaki, Hideki Sakai, and Masahiko Abe Index

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Book SynopsisOffering an overview of principles and techniques, this book covers all major categories of self-assembled polymers properties, processes, and design. Each chapter focuses on morphology, applications, and advanced concepts to illustrate the advantages of polymer self-assembly across industrial and academic research. Provides an organized, comprehensive overview of polymer self-assembly, its fundamentals, principles, and applicationsIncludes chapters on block copolymers, amphiphilic polymers, supramolecular polymers, rotaxenes, polymer gels, dendrimers, and small molecules in polymer matrices Focuses on novel applications, block copolymer assembly to nanotechnology, photonics and metamaterials, molecular machines and artificial muscle, gels that can be applied to polymer science, materials science, and nanotechnologyExamines state-of-the-art concepts, like lithographic patterning and foldaxaneDiscusses challenges and future outlook of a popular and emeTable of ContentsPreface xi 1 Introduction 1 1.1 Polymer Tacticity 1 1.2 Big versus Small 5 1.3 Entanglement 5 1.4 Excluded Volume 8 1.5 Free Volume 10 1.6 Self‐Assembly 10 1.7 Polymer Self‐Assembly 12 References 13 2 Molecular Forces 17 2.1 Van der Waals Interaction 17 2.2 Hydrogen Bond 21 2.3 C─H…π Interaction 27 2.4 Halogen Bond 29 2.5 Other Hydrogen Bonds 30 2.6 Coulombic Interaction 31 References 33 3 Features of Self‐Assembly 37 3.1 Self‐Sorting—Small Molecules 37 3.2 Polymer Self‐Sorting 43 3.3 Concentration‐Dependent Association 48 3.4 Polymer–Guest Molecule Recognition 49 3.5 Sergeant–Soldier Phenomenon 55 3.6 Majority Rules 61 3.7 Chain Folding 65 3.8 Foldamers 79 3.9 Single Chain Polymer Crystals and Nanoparticles 91 References 99 Further Reading 104 4 Supramolecular Macromolecules and Polymers 105 4.1 Supramolecular Macromolecules 105 4.2 Supramolecular Polymers 110 4.3 Modular Supramolecules 123 4.4 Solvent Influence 127 4.5 Comb Polymers 140 References 149 Further Reading 152 5 Block Copolymers 153 5.1 Theoretical Aspects 153 5.2 Diblock Copolymers 158 5.3 Organic/Inorganic Diblocks 165 5.4 Blends of Diblock Copolymers 170 5.5 Diblock/Homopolymer Blends 172 5.6 BCP/Small‐Molecular Supramolecular Association 175 5.7 Triblock Copolymers 177 5.8 Some Applications of Gyroid Morphology 190 5.9 Graphoepitaxy 201 5.10 Porous Structures 211 5.11 Crystalline Block Copolymers 223 5.12 Nanotechnology 223 References 225 Further Reading 230 6 Rotaxanes and Polyrotaxanes 231 6.1 Definitions and Early Work 231 6.2 Cyclodextrins for Inclusion 237 6.3 Selective Threading 244 6.4 Micelles of Double‐Hydrophilic Block Copolymers via Rotaxane Formation 249 6.5 Homopolymer Micelles 252 6.6 Linear and Cyclic PDMS 253 6.7 Abrasion Resistance 254 6.8 Beyond Linear Polymers and α‐, β‐, and γ‐CDs 256 6.9 Insulated Molecular Wires 258 6.10 Molecular Switches and Machines 260 6.11 Supramolecular Oligomeric and Polymeric Rotaxanes 268 6.12 Rotaxane and Polyrotaxane‐Based Muscles 270 References 277 Further Reading 280 7 Polymer Gels 281 7.1 One‐Dimensional Growth 281 7.2 Definitions and Classifications 283 7.3 Gels with Noncrystallizable Polymers 285 7.4 Gels with Crystallizable Polymers 295 7.5 Add a Sergeant to the Soldiers to Cause Gelation 300 7.6 π‐Interaction‐Mediated Gelation 308 7.7 Polymer Compatibilized Small Molecule/Polymer Gels 316 7.8 Monomer Self‐Assembly and Polymer Gels 318 7.9 Poor Man’s Rheology 321 References 324 8 Small‐Molecule Self‐Assembly in Polymer Matrices 329 8.1 Phase Separation in Charge Transport Polymer Layers 329 8.2 Glass Transition and Diffusion of Small Molecules 331 8.3 Subsurface Self‐Assembly of Small Molecules in Polymer Matrices 333 8.4 Solvent Effect on Self‐Assembly of Small Molecules in Polymer Matrices 338 8.5 Polymer‐Compatibilized Small‐Molecule Assembly in Polymer Matrices 343 8.6 Polymerization‐Induced Phase Separation and Reaction‐Induced Phase Separation 344 8.7 PIPS for LC Displays 345 8.8 PIPS with Supramolecular Assembly 347 8.9 PIPS for Porous Structures 347 8.10 Surfactant/Polymer Assembly 350 References 356 Index 359

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Book SynopsisFour decades of landmark discoveries in heterogeneous catalysis Presenting an historical record of four decades of landmark research, this book draws together an important collection of heterogeneous catalysis papers published by Professor Eli Ruckenstein and his colleagues. One of the most prolific leaders in the field of heterogeneous catalysis today, Dr. Ruckenstein has pioneered methods in catalysis, surface chemistry, and materials science that are now used to develop new chemicals, energy sources, and materials. Heterogeneous Catalysis offers new insights into the underlying mechanisms and chemistry of heterogeneous catalysis. Moreover, the book will help readers develop new applications for both basic research and industry. Coverage includes: Catalysts in various reactions including methane CO2 reforming, methane partial oxidation, and catalytic combustion Applications of materials such as zeolites, meTable of Contents1 Catalytic conversion of methane to synthesis gas by CO2 reforming 1 2 Catalytic conversion of methane to synthesis gas by partial oxidation 79 3 Catalytic combustion of clean as well as nitrogen bound fuels over transitional metal oxides 139 4 Zeolites and their applications as catalysts and/or catalyst supports 223 5 Synthesis of mesoporous V-Mg-O oxides and their applications as catalysts 365 6 Synthesis of polymer supported catalysts and polymer-coated silica supports and their applications in catalysis 404 7 Metal sintering during heating in various atmospheres 473 8 Heterogeneous catalysis – a theoretical approach 667

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Book SynopsisThis book responds to the growing interest in conjugated polymer-dopant interaction across disciplines. The first book dedicated to the subject, it offers an A to Z overview, detailing doping interaction, dopant types, doping techniques, influence of dopant on applications, and more.Table of ContentsAcknowledgement xi Preface xiii 1 Introduction to Doping in Conjugated Polymer 1 1.1 Introduction 1 1.2 Molecular Orbital Structure of Conjugated Polymer 4 1.3 Possibility of Electronic Conduction in Conjugated Polymer 7 1.4 Necessity of Doping in Conjugated Polymer 9 1.5 Concept of Doping in Conjugated Polymer 12 1.6 Doping as Probable Solution 17 2 Classification of Dopants for the Conjugated Polymer 19 2.1 Introduction 19 2.2 Classification of Dopant According to Electron Transfer 20 2.3 Classification of Dopant According to Chemical Nature 31 2.4 Classification of Dopant According to Doping Mechanism 40 3 Doping Techniques for the Conjugated Polymer 47 3.1 Introduction 47 3.2 Electrochemical Doping 48 3.3 Chemical Doping 51 3.4 In-situ doping 56 3.5 Radiation-Induced Doping or Photo Doping 59 3.6 Charge Injection Doping 61 4 Role of Dopant on the Conduction of Conjugated Polymer 63 4.1 Introduction 4.2 Charge Defects within Doped Conjugated Polymer 66 4.3 Charge Transport within the Doped Conjugated Polymer 4.3 4.4 Migration of Dopant Counter Ions 74 5 Influence of Properties of Conjugated Polymer on Doping 81 5.1 Introduction 81 5.2 Conducting Property 82 5.3 Spectroscopic Property 84 5.4 Electrochemical Property 89 5.5 Thermal Property 92 5.6 Structural Property 94 6 Some Special Classes of Dopants for Conjugated Polymer 97 6.1 Introduction 97 6.2 Iodine and Other Halogens 98 6.3 Halide Doping 103 6.4 Protonic Acid Doping 106 6.5 Covalent Doping 110 7 Influence of Dopant on the Applications of Conjugated Polymer 113 7.1 Introduction 113 7.2 Sensors 114 7.3 Actuators 118 7.4 Field Effect Transistor 120 7.5 Rechargeable Batteries 122 7.6 Electrochromic Devices 123 7.7 Optoelectronic Devices 126 7.8 Others Applications 127 8 Recent and Future Trends of Doping in Conjugated Polymer 131 8.1 Introduction 131 8.2 Doping of Nanostructured Conjugated Polymer 133 8.3 Doping in Conjugated Polymer Nanocomposite 137 8.4 Future Trends 142 References 145 Index 000

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Book SynopsisPresents the theory of NMR enhanced with Mathematica notebooks Provides short, focused chapters with brief explanations of well-defined topics with an emphasis on a mathematical description Presents essential results from quantum mechanics concisely and for easy use in predicting and simulating the results of NMR experiments Includes Mathematica notebooks that implement the theory in the form of text, graphics, sound, and calculations Based on class tested methods developed by the author over his 25 year teaching career. These notebooks show exactly how the theory works and provide useful calculation templates for NMR researchers Table of ContentsPreface viii Chapter 1 Introduction 1 Chapter 2 Using Mathematicac; Homework Philosophy 3 Chapter 3 The NMR Spectrometer 4 Chapter 4 The NMR Experiment 7 Chapter 5 Classical Magnets and Precession 11 Chapter 6 The Bloch Equation in the Laboratory Reference Frame 16 Chapter 7 The Bloch Equation in the Rotating Frame 19 Chapter 8 The Vector Model 23 Chapter 9 Fourier Transform of the NMR Signal 29 Chapter 10 Essentials of Quantum Mechanics 31 Chapter 11 The Time]Dependent Schrodinger Equation, Matrix Representation of Nuclear Spin Angular Momentum Operators 35 Chapter 12 The Density Operator 39 Chapter 13 The Liouville–von Neumann Equation 41 Chapter 14 The Density Operator at Thermal Equilibrium 42 Chapter 15 Hamiltonians of NMR: Isotropic Liquid]State Hamiltonians 45 Chapter 16 The Direct Product Matrix Representation of Coupling Hamiltonians HJ and HD 50 Chapter 17 Solving the Liouville–Von Neumann Equation for the Time Dependence of the Density Matrix 54 Chapter 18 The Observable NMR Signal 59 Chapter 19 Commutation Relations of Spin Angular Momentum Operators 61 Chapter 20 The Product Operator Formalism 65 Chapter 21 NMR Pulse Sequences and Phase Cycling 68 Chapter 22 Analysis of Liquid]State NMR Pulse Sequences with the Product Operator Formalism 72 Chapter 23 Analysis of the Inept Pulse Sequence with Program Shortspin and Program Poma 78 Chapter 24 The Radio Frequency Hamiltonian 82 Chapter 25 Comparison of 1D and 2D NMR 86 Chapter 26 Analysis of the HSQC, HMQC, and DQF]COSY 2D NMR Experiments 89 Chapter 27 Selection of Coherence Order Pathways with Phase Cycling 96 Chapter 28 Selection of Coherence Order Pathways with Pulsed Magnetic Field Gradients 104 Chapter 29 Hamiltonians of NMR: Anisotropic Solid]State Internal Hamiltonians in Rigid Solids 111 Chapter 30 Rotations of Real Space Axis Systems—Cartesian Method 120 Chapter 31 Wigner Rotations of Irreducible Spherical Tensors 123 Chapter 32 Solid]State NMR Real Space Spherical Tensors 129 Chapter 33 Time]Independent Perturbation Theory 134 Chapter 34 Average Hamiltonian Theory 141 Chapter 35 The Powder Average 144 Chapter 36 Overview of Molecular Motion and NMR 147 Chapter 37 Slow, Intermediate, And Fast Exchange In Liquid]State Nmr Spectra 150 Chapter 38 Exchange in Solid]State NMR Spectra 154 Chapter 39 N MR Relaxation: What is NMR Relaxation and what Causes it? 163 Chapter 40 Practical Considerations for the Calculation of NMR Relaxation Rates 168 Chapter 41 The Master Equation for NMR Relaxation—Single Spin Species I 170 Chapter 42 Heteronuclear Dipolar and J Relaxation 183 Chapter 43 Calculation of Autocorrelation Functions, Spectral Densities, and NMR Relaxation Times for Jump Motions in Solids 189 Chapter 44 Calculation of Autocorrelation Functions and Spectral Densities for Isotropic Rotational Diffusion 198 Chapter 45 Conclusion 202 Bibliography 203 INDEX 000

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Book SynopsisTable of ContentsPreface xix About the Authors xxi Acknowledgements xxiii About the Companion Website xxv 1 Introduction to Urban Stormwater and Green Stormwater Infrastructure 1 1.1 Population and Urban Infrastructure 1 1.2 Impacts of Urbanization 2 1.3 The US Regulatory Environment 7 1.4 Urban Stormwater Management 12 1.4.1 Flood Control 12 1.4.2 Peak Flow Control 13 1.4.3 Watershed Approach to Peak Flow 14 1.4.4 Water-Quality Control 14 1.5 Climate Change and Stationarity 15 1.6 Green Stormwater Infrastructure 15 1.7 Stormwater Control Measures 17 1.8 Stormwater Infrastructure and Equity 17 References 18 Problems 19 2 Precipitation: The Stormwater Driver 21 2.1 Introduction 21 2.2 The Urban Hydrologic Cycle 21 2.3 Precipitation 23 2.4 Precipitation Depths 24 2.5 Rainfall Patterns 26 2.6 Inter-event Interval 27 2.7 Extreme Event Precipitation 27 2.8 Introducing the Rainfall–Runoff Relationship 29 2.9 Precipitation and Water Quality 30 2.10 Climate Change 31 References 31 Problems 31 3 Water Quality 33 3.1 Introduction 33 3.2 Designated Water Uses 33 3.3 Water-Quality Parameters and Measures 34 3.4 Temperature 34 3.5 pH 35 3.6 Dissolved Oxygen 35 3.7 Turbidity and Particulate Matter 37 3.8 Biodegradable Organic Matter or “Oxygen Demand” 40 3.9 Nitrogen 41 3.9.1 Nitrate 41 3.9.2 Nitrite 42 3.9.3 Ammonium 42 3.9.4 Organic Nitrogen 43 3.9.5 Nitrogen Measurements 43 3.10 Phosphorus 44 3.11 Heavy Metals 46 3.12 Hydrocarbons and Other Organic Pollutants 46 3.12.1 Hydrocarbons 46 3.12.2 Pesticides and Other Organic Chemicals 47 3.13 Pathogens 48 3.14 Dissolved Solids and Conductivity 49 3.15 Trash 50 References 50 Problems 50 4 Ecosystem Services 53 4.1 What Are Ecosystem Services? 53 4.2 Ecosystem Services and Stormwater Management 56 4.3 Stormwater Wetlands and Ecosystem Services 56 4.4 Regulation Services 56 4.4.1 Water Treatment 56 4.4.2 Hydrologic Regulation 56 4.4.3 Climate Regulation 57 4.4.4 Air Quality Regulation 57 4.5 Habitat Services 58 4.6 Production Services 59 4.7 Information Services 60 4.8 Designing SCMs for Ecosystem Services 61 References 61 Problems 63 5 Stormwater Quality 65 5.1 Introduction 65 5.2 Event Mean Concentrations 66 5.3 Urban Runoff Pollutant Concentrations 68 5.3.1 Particulate Matter and Particle Size Distributions 70 5.3.2 Nitrogen and Nitrogen Speciation 71 5.3.3 Phosphorus and Phosphorus Speciation 72 5.3.4 Heavy Metals Concentrations and Speciation 73 5.3.5 PAH and PCBs 74 5.4 Urban Stormwater Pollutant Sources 74 5.5 Pollutant Buildup and Wash Off 76 5.5.1 Pollutographs 76 5.5.2 First Flush 76 5.6 Annual Pollutant Loads 83 5.7 Sampling and Measurements 84 5.8 A Note about Stormwater Quality 84 References 84 Problems 87 6 Watershed Hydrology 89 6.1 Introduction 89 6.2 Precipitation 90 6.2.1 Design Storms 91 6.2.2 Continuous Simulation 97 6.3 Watershed Hydrology 98 6.3.1 Drainage Area Delineation 98 6.3.2 Interception and Depression Storage 99 6.3.3 The Simple Method 100 6.3.4 NRCS Curve Number Method 101 6.3.5 NRCS “Time of Concentration” 106 6.3.6 NRCS Unit Hydrograph 108 6.3.7 Creating the Storm Hydrograph 112 6.4 Peak Flow Methods 113 6.4.1 The Rational Method 113 6.4.2 The NRCS Unit Hydrograph Method 115 6.5 Watershed and SCM Hydraulics 115 6.5.1 Open Channel Flow 115 6.5.2 Orifices 117 6.5.3 Weirs 118 References 120 Problems 121 7 SCM Hydrologic Unit Processes 127 7.1 Introduction 127 7.2 SCM Soil Physics and Infiltration 128 7.2.1 Soil Texture 129 7.2.2 Soil–Water Interactions 130 7.2.3 Soil Hydraulic Properties 134 7.2.4 Green and Ampt Model 137 7.2.5 Karst Areas 140 7.3 Evapotranspiration 141 7.4 Soil Moisture Accounting 147 7.5 Storage Indication Routing 148 7.6 Computer-Based Stormwater Models 148 References 149 Problems 150 8 Unit Processes for Stormwater Quality Mitigation 153 8.1 Introduction 153 8.2 Reactions, Reactors, and Reactor Engineering 154 8.3 Removal of Particulate Matter 158 8.3.1 Sedimentation 158 8.3.2 Filtration 161 8.4 Removal of Dissolved Pollutants: Adsorption 163 8.4.1 Adsorption Equilibrium Models 164 8.4.2 Batch Adsorption 165 8.4.3 Adsorption Column Dynamics 168 8.4.4 Adsorption of Hydrophobic Organic Compounds 169 8.4.5 Adsorption of Heavy Metals 170 8.4.6 Adsorption of Phosphorus 170 8.4.7 Adsorption of Ammonium 171 8.5 Leaching Processes 171 8.6 Microbiological Processes 171 8.6.1 Microbial/Pathogen Survival 172 8.6.2 Organic Matter Degradation 172 8.6.3 Nitrification 173 8.6.4 Denitrification 174 8.7 Phytobiological Processes 175 8.8 Heat Transfer 176 References 177 Problems 178 9 Stormwater Performance Measures and Metrics 183 9.1 Introduction 183 9.2 Reference Conditions and Defining Thresholds 184 9.3 Volume Control 184 9.3.1 Runoff Depth 184 9.3.2 Curve Number Reduction 185 9.4 Peak Flow, Flow, and Geomorphology 186 9.5 Pollutant Percent Removal 189 9.6 Chesapeake Bay Retrofit Curves 190 9.7 Target Effluent Concentrations 190 9.8 Annual Mass Load 192 9.9 Probability and Exceedance 193 9.10 Pollutant Durations 195 References 198 Problems 199 10 Preventing Runoff and Stormwater Pollution 201 10.1 Introduction 201 10.2 Site Design and Low Impact Development 201 10.3 Compacted Urban Surfaces 203 10.3.1 Avoiding Compaction and Promoting Infiltration 204 10.3.2 Soil Restoration 204 10.3.3 De-paving 205 10.3.4 Removing Abandoned Housing 205 10.4 Street Trees 206 10.5 Disconnecting Impervious Surfaces 207 10.5.1 Defining Disconnected Impervious Surface 208 10.5.2 Calculating the Benefit of Disconnecting Imperviousness 208 10.5.3 Design 210 10.5.4 Water-Quality Benefits 212 10.5.5 Performance Results 212 10.6 Pollution Prevention 213 10.6.1 Street Sweeping 213 10.6.2 Product Prohibition 216 10.7 Education 217 References 217 Problems 218 11 Green Infrastructure Stormwater Control 221 11.1 Introduction 221 11.2 Fundamentals of Stormwater Control Measures 221 11.3 Designing to Climate and the Watershed 222 11.4 Types of Stormwater Control Measures 223 11.5 Nonvegetated Stormwater Control Measures 224 11.5.1 Infiltration Basins and Rock Beds 224 11.5.2 Permeable Pavements 224 11.5.3 Cisterns and Rain Barrels 225 11.5.4 Sand Filters 225 11.6 Vegetated Stormwater Control Measures 225 11.6.1 Vegetation Challenges 227 11.6.2 Green Roofs 229 11.6.3 Bioretention 230 11.6.4 Vegetated Swales and Filter Strips 230 11.6.5 Stormwater Wetlands 230 11.7 Selecting the SCM Site 230 11.8 Stormwater Treatment Media 231 11.8.1 Rock, Gravel, and Coarse Sand 232 11.8.2 Silts and Clays 232 11.8.3 Organic Media 232 11.9 Volumetric Storage 233 11.10 Drains and Underdrains 234 11.11 “Irreducible Concentrations” 235 References 237 Problems 238 12 Inlets, Bypasses, Pretreatment, and Proprietary Devices 239 12.1 Introduction 239 12.2 Inlets 239 12.3 Stormwater Bypass 240 12.4 Catch Basin and Inlet Filters 241 12.5 Pretreatment 242 12.6 Forebays 242 12.6.1 Forebay Design 243 12.6.2 Forebay Maintenance 245 12.7 Proprietary Devices 246 12.8 Accumulated Trash and Sediment 248 References 249 Problems 249 13 Green Roofs 251 13.1 Introduction 251 13.2 Climate and Green Roofs 251 13.3 Types of Roofs 252 13.3.1 Green Roofs 252 13.3.2 Blue Roofs 253 13.4 Extensive Green Roof Components 256 13.5 Hydrologic Design Strategies 259 13.5.1 Rainfall Capture 259 13.5.2 Evapotranspiration 262 13.6 Water Quality Design 264 13.6.1 Phosphorus 265 13.6.2 Nitrogen 266 13.6.3 Metals 266 13.7 Inspection and Maintenance 266 13.8 Other Green Roof Benefits 266 References 267 Problems 268 14 Rainwater Harvesting 271 14.1 Introduction 271 14.2 Potential as a Water Resource 272 14.3 Harvested Roof Water Quality 273 14.4 Rain Barrels 274 14.5 Rainwater Harvesting Regulations 275 14.5.1 Non-stormwater Regulations 276 14.5.2 Stormwater Regulations 276 14.6 Designing Rainwater Harvesting Systems 277 14.6.1 General Characteristics and Purpose 277 13.6.2 Rainwater Storage Sizing Techniques 278 14.6.3 Design 279 14.7 Designing for Enhanced Stormwater Performance 282 14.7.1 Passive Release Mechanism 282 14.7.2 Active Release Mechanism 284 14.7.3 Alternative Approaches for Irrigation-based Systems 285 14.7.4 Designing an Infiltration or Filtration Area 286 14.8 Treatment for High-quality Use 288 14.9 Inspection and Maintenance 289 References 289 Problems 290 15 Permeable Pavement 293 15.1 Introduction 293 15.2 Types of Permeable Pavements 295 15.3 Permeable Pavement Installation 298 15.4 Designing for Infiltration and Percolation 298 15.4.1 Surface Infiltration 299 15.4.2 Run-on Ratio 299 15.4.3 Depth/Volume of Storage Layer 301 15.4.4 Underdrain Need 301 15.4.5 Underdrain Configuration 301 15.4.6 In Situ Soils 302 15.5 Permeable Pavement Hydrologic Design Strategies 302 15.6 Permeable Pavement Hydrology 305 15.6.1 Hydrographs 305 15.6.2 Curve Numbers and Storage 306 15.6.3 Evaporation 307 15.7 Water Quality Design 307 15.7.1 Particulate Matter 308 15.7.2 Metals 308 15.7.3 Nutrients 308 15.7.4 Hydrocarbons 309 15.7.5 pH 309 15.7.6 Thermal Pollution (Temperature) 310 15.7.7 Pollutant Loads 310 15.7.8 Long-term Pollutant Fate 311 15.8 Maintenance 312 15.9 Design Summary 312 15.10 Permeable Pavement Cost Factors 312 15.11 Permeable Friction Course 314 References 315 Problems 317 16 Infiltration Trenches and Infiltration Basins 319 16.1 Introduction 319 16.2 Types of Basins 319 16.3 Mechanisms of Treatment 321 16.4 Infiltration 323 16.5 Surface Infiltration Basins 323 16.6 Infiltration Trench and Subsurface Infiltration Basin Design 326 16.7 Infiltration Trench and Basin Performance 327 16.8 Inspection and Maintenance 328 References 329 Problems 329 17 Sand Filters 331 17.1 Introduction 331 17.2 Basic Sand Filter Operation 331 17.3 Sand Filter Options and Configurations 331 17.4 Sand Filter Design 333 17.5 Water Quality Performance 335 17.5.1 Particulate Matter Removal 335 17.5.2 Dissolved Pollutant Removal 336 17.6 Sand Filter Headloss 336 17.7 Solids Accumulation and Clogging 337 17.8 Sorptive and Reactive Media 339 17.9 Geotextile Filters 339 17.10 Inspection and Maintenance 340 References 340 Problems 341 18 Bioretention 343 18.1 Introduction 343 18.2 Bioretention Classifications 344 18.3 Bioretention Components 345 18.4 Siting and Configuration 346 18.5 Bioretention Flow Entrances, Inlets, and Forebays 348 18.6 Storage Bowl 350 18.7 Bioretention Design: Static Storage and Hydrologic Performance 351 18.8 Dynamic Storage 353 18.9 The Media 354 18.9.1 Rain Gardens 354 18.9.2 Standard Media 354 18.9.3 Surface Mulch Layer 354 18.10 Evapotranspiration 355 18.11 The Media and Particulate Matter Removal 356 18.12 The Media and Heavy Metals Removal 358 18.13 The Media and Organic Pollutants Removal 359 18.14 The Media and Phosphorus Removal 360 18.14.1 Phosphorus Removal in Bioretention 361 18.14.2 Quantifying Phosphorus Removal 362 18.14.3 Media Enhancements for Phosphorus Removal 363 18.15 The Media and Nitrogen Removal 366 18.15.1 Nitrogen Processing in Standard Bioretention Systems 366 18.15.2 Enhanced Nitrogen Removal 368 18.15.3 Biological Nitrogen Transformations 368 18.16 The Media and Bacteria Removal 370 18.17 Vegetation 370 18.18 The Underdrain and Subsurface Storage 373 18.19 Internal Water Storage and Nitrogen Removal 376 18.20 Bioretention Pollutant Load Reductions 377 18.21 Bioretention Exfiltration and Groundwater 380 18.22 Inspection and Maintenance 380 References 381 Problems 386 19 Swales, Filter Strips, and Level Spreaders 393 19.1 Introduction 393 19.2 Characteristics 393 19.2.1 Swales 393 19.2.2 Filter Strips and Level Spreaders 393 19.3 Swale Design 394 19.3.1 Configurations 396 19.3.2 Hydraulic Design 396 19.4 Filter Strip Design 399 19.4.1 Configurations 399 19.4.2 Flow Conveyance 399 19.5 Filter Strips Conveying to Swales 400 19.6 Water Quality Considerations 402 19.6.1 Designing for Pollutant Capture: Length of Swale 402 19.6.2 Designing for Particulate Matter Removal 402 19.6.3 Designing for Particulate Matter Removal with Particle-size Distribution Available 405 19.6.4 Designing for Metals Removal 406 19.6.5 Filtration through Swales and Filter Strips 408 19.6.6 Check Dams 409 19.7 Swale Performance 410 19.7.1 Hydrologic Considerations 410 19.7.2 Water Quality Considerations 412 19.8 Construction, Inspection, and Maintenance 414 19.9 Summary 414 References 415 Problems 416 20 Stormwater Wetlands 421 20.1 Introduction 421 20.2 Sizing Stormwater Wetlands 422 20.3 Stormwater Wetland Features and Design 423 20.3.1 Zone I—Deep Pools 424 20.3.2 Zone II—Deep to Shallow Water Transition Zone (Transition Zone) 426 20.3.3 Zone III—Shallow Water Zone 426 20.3.4 Zone IV—Temporary Inundation Zone 427 20.3.5 Zone V—Upper Bank 428 20.4 Wetland Vegetation 428 20.5 Wetland Soils and Vegetation Growth Media 430 20.6 Wetland Outlet Configuration 431 20.7 Wetland Construction 437 20.8 Wetland Variations 437 20.8.1 Wetland Design for Cold Water Species (Salmonids) 437 20.8.2 Off-line Stormwater Wetlands 437 20.8.3 Wetlands with High Flow Bypass 438 20.9 Water Quality Improvements in Stormwater Wetlands 439 20.10 Other Stormwater Wetland Designs 442 20.10.1 Submerged Gravel Wetlands 442 20.10.2 Ponds Transitioning to Wetlands 443 20.10.3 Floating Wetlands 444 20.11 Inspection and Maintenance 447 References 447 Problems 449 21 Putting It All Together 451 21.1 Introduction 451 21.2 SCM Hydrologic Performance Summary 451 21.3 SCM Water Quality Performance Summary 453 21.3.1 Green Roofs and Water Harvesting 453 21.3.2 Permeable Pavements 453 21.3.3 Infiltration Basins 454 21.3.4 Sand Filters 454 21.3.5 Bioretention 454 21.3.6 Vegetated Swales 455 21.3.7 Stormwater Wetlands 455 21.4 Treatment Trains 455 21.5 SCM Treatment Train Examples 456 21.5.1 Treatment Trains within Individual SCMs 456 21.5.2 Incorporating Treatment Trains in Traditional SCMs 457 21.5.3 SCMs in Series 457 21.6 Quantifying Performance in SCM Treatment Trains 462 21.7 Real Time Controls 463 21.8 Designing for Climate Change 464 21.9 Greener Infrastructure: What Does the Future Hold? 466 References 467 Problems 469 Appendix A 471 Index 473

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Book SynopsisThe increasing demand for healthy foods has resulted in the food industry developing functional foods with health-promoting and/or disease preventing properties. However, many of these products bring new challenges. While drugs are taken for their efficacy, functional foods need to have tastes that are acceptable to consumers. Bitterness associated with the functional foods is one of the major challenges encountered by food industry today and will remain so in years to come. This important book offers a thorough understanding of bitterness, the food ingredients that cause it and its accurate measurement. The authors provide a thorough review of bitterness that includes an understanding of the genetics of bitterness perception and the molecular basis for individual differences in bitterness perception. This is followed by a detailed review of the chemical structure of bitter compounds in foods where bitterness may be considered to be a positive or negative attribute. To betterTable of ContentsList of Contributors xiii Preface xv SECTION I THE BIOLOGY OF BITTERNESS PERCEPTION 1 1 Biochemistry of Human Bitter Taste Receptors 3Jasbir Upadhyaya, Nisha Singh, Raj Bhullar, and Prashen Chelikani 1.1 Introduction 3 1.2 Bitter taste receptors: T2Rs 3 1.3 T2R signal transduction 5 1.4 Bitter taste perception and T2R polymorphisms 6 1.5 Ligand binding and activation mechanisms of T2Rs 8 1.6 Nutrigenomics of taste 10 1.7 Bitter taste blockers 12 1.8 Expression of T2Rs in extraoral tissues 12 1.9 Conclusion 13 Acknowledgement 14 References 14 2 Physiological Aspects of Bitterness 21Maik Behrens and Wolfgang Meyerhof 2.1 Introduction 21 2.2 Anatomy 21 2.3 Taste signal transduction 23 2.4 Gustatory bitter taste receptor gene expression 24 2.5 Extragustatory bitter taste receptors 28 2.6 Outlook 31 Acknowledgements 31 References 31 3 Bitterness Perception in Humans: An Evolutionary Perspective 37Hui Yang and Peng Shi 3.1 Bitter taste receptors - A group of G protein-coupled receptor (GPCR) members 38 3.2 Tas2R gene family - A highly diverse family in vertebrates 38 3.2.1 Bitter taste receptors - a group of G protein-coupled receptor (GPCR) members 38 3.3 The evolution of Tas2R gene family in vertebrates 40 3.4 Diverse selective forces drove the evolution of Tas2R genes in primates 41 3.5 Genetical basis of tasteblindness – human PTC perception as an example 43 3.6 PTC tasteblindness in humans and chimpanzees - shared phenotype resulted from unshared genotypes 44 3.7 Closing remarks 45 Acknowledgement 46 References 46 SECTION II THE CHEMISTRY OF BITTERNESS 49 4 Fruits and Vegetables 51Ernst Hoehn and Daniel Baumgartner 4.1 Introduction 51 4.2 Fruits 56 4.2.1 Flavonoids, flavonols and limonoid aglycones in grapefruit, orange and lemons 56 4.2.2 Cyanogenic glycoside in apricot, almonds and other species 58 4.3 Vegetables 60 4.3.1 Brussels sprouts, cabbage, cauliflower, turnips/Swedes and collards and kale: glucosinolates/isothiocyanates and phenolics 60 4.3.2 Carrots: 6-Methoxymellein, polyacetylenes and phenolic acids 63 4.3.3 Potatoes, tomatoes and other solanum species: glycoalkaloids 66 4.4 Future progress 68 References 68 5 Bitterness in Beverages 81Ayyappan A. Aachary and N. A. Michael Eskin 5.1 Introduction 81 5.2 Bitterness in tea 81 5.3 Bitterness in coffee 83 5.4 Bitterness in cocoa/hot chocolate 86 5.5 Bitterness in beer 87 5.6 Bitterness in wine 90 5.7 Bitterness in cider 92 References 94 6 Structural Characteristics of Food Protein-Derived Bitter Peptides 103Rotimi E. Aluko 6.1 Introduction 103 6.2 Bitter peptides preparation and taste evaluation 107 6.3 Role of amino acid composition and position arrangement in determining peptide bitterness intensity 108 6.3.1 Relationship between peptide hydrophobicity and bitterness intensity 108 6.3.2 Influence of peptide chain length and N- or C-terminal amino acid residue 109 6.3.3 Amino acid type and position on peptide chain 111 6.3.4 Influence of amino acid isomeric configuration 117 6.4 Peptide Debittering Methods 117 6.4.1 Peptide complexation 117 6.4.2 Hydrophobic column adsorption 120 6.4.3 Enzyme treatment 121 6.5 Conclusions 123 Acknowledgement 123 References 123 SECTION III ANALYTICAL TECHNIQUES FOR SEPARATING AND CHARACTERIZING BITTER COMPOUNDS 129 7 Sensory Evaluation Techniques for Detecting and Quantifying Bitterness in Food and Beverages 131Donna Ryland, Erin Goldberg, and Michel Aliani 7.1 Screening methods 131 7.2 Test methods 132 7.3 Techniques to maximize bitterness perception 137 7.4 Use of standards 138 7.5 Conclusion 139 References 153 8 Analysis of Bitterness Compounds by Mass Spectrometry 159Geraldine Dowling 8.1 Introduction 159 8.2 Overview of LC-MS 163 8.2.1 Electrospray ionisation 163 8.2.2 Solvents 164 8.2.3 Additives 164 8.2.4 pH 165 8.2.5 Adduct formation 166 8.2.6 Ion-Pairing and ion exchange 166 8.3 Data acquisition in LC-MS 167 8.3.1 Targeted compound screening 167 8.3.2 Non-targeted compound (retrospective) screening 167 8.3.3 Ion annotation 169 8.3.4 Mass-based identification 169 8.3.5 Spectral interpretation 170 8.3.6 Spectral matching 170 8.3.7 Compound identification 171 8.4 LC-MS application of bitterness compounds 172 8.4.1 Bitter compound quantitation by triple quadrupole and selected ion monitoring 172 8.4.2 Quantitation of bitter compounds by LC-IT-MS and LC-HRMS 175 8.5 Challenges and future perspectives 178 8.6 Optimisation of mass spectra parameters 179 8.7 Recording of MSn profile 179 8.8 Challenges in the collection of HRMS data 183 8.9 Conclusions 185 References 186 9 Evaluation of Bitterness by the Electronic Tongue: Correlation between Sensory Tests and Instrumental Methods 193Michel Aliani, Ala’a Eideh, Fatemeh Ramezani Kapourchali, Rehab Alharbi, and Ronak Fahmi 9.1 Introduction 193 9.2 The electronic tongue 193 9.2.1 Sensor arrays 194 9.2.2 Data processing 195 9.3 The electronic tongue and food production 195 9.4 Electronic tongue and bitterness 197 9.5 Evaluating bitterness in food products using electronic tongues 198 9.6 Conclusion 202 References 202 SECTION IV METHODS FOR REMOVING BITTERNESS IN FUNCTIONAL FOODS AND NUTRACEUTICALS 207 10 Methods for Removing Bitterness in Functional Foods and Nutraceuticals 209Erin Goldberg, Jennifer Grant, Michel Aliani, and Michael Eskin 10.1 Introduction 209 10.2 Reducing and removing bitter components 210 10.2.1 Physical methods 210 10.2.1.1 Temperature treatment 210 10.2.1.2 Ion exchange and adsorbent resins 222 10.2.1.3 Extraction with sub-critical water 222 10.2.2 Chemical methods 222 10.2.2.1 Fermentation 222 10.2.2.2 Aging and polymerization of phenols 223 10.2.2.3 Alkalization 223 10.2.3 Masking techniques 224 10.2.3.1 Flavorings 224 10.2.3.2 Amino acids 226 10.2.3.3 Aroma additions 226 10.2.3.4 Gluconate and acetate 228 10.2.3.5 Lipids: phospholipids and fatty acids 228 10.2.3.6 Zinc, lactate, and acetate 228 10.2.4 Bitter blockers 229 10.3 Conclusion 231 References 232 Index 237

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Book SynopsisPolymers are an important part in everyday life; products made from polymers range from sophisticated articles, such as biomaterials, to aerospace materials. One of the reasons for the great popularity exhibited by polymers is their ease of processing. Polymer properties can be tailored to meet specific needs by varying the atomic composition of the repeat structure, by varying molecular weight and by the incorporation (via covalent and non-covalent interactions) of an enormous range of compounds to impart specific activities. In food science, the use of polymeric materials is widely explored, from both an engineering and a nutraceutical point of view. Regarding the engineering application, researchers have discovered the most suitable materials for intelligent packaging which preserves the food quality and prolongs the shelf-life of the products. Furthermore, in agriculture, specific functionalized polymers are used to increase the efficiency of treatments and reduce the envTable of ContentsPreface xi1 Polymers and Food Packaging: A Short Overview 1Umile Gianfranco Spizzirri, Giuseppe Cirillo and Francesca Iemma1.1 Introduction 1References 62 Polymers for Food Shelf-Life Extension 9M. G. Volpe, M. Di Stasio, M. Paolucci and S. Moccia2.1 Shelf-Life Concept 92.2 Shelf-Life Definitions 112.3 Measuring Shelf Life 212.4 Extending Shelf Life by Means of Food Packaging 292.5 The Role of Packaging 322.6 Innovative Polymers for Food Packaging Applications 362.7 Future Trends in Food Packaging 60References 613 Transfer Phenomena in Food/Packaging System 67Elmira Arab-Tehrany and Laura Sanchez Gonzalez3.1 Introduction 673.2 Food-Packaging Interaction 693.3 Mass Transport Processes 703.4 Effects of Different Parameters on Partition Coefficient 753.5 Model Migrants 763.6 Instrumental Analyses 773.7 Conclusion 83References 844 Production, Chemistry and Properties of Biopolymers in Food Science 95Hima Puthussery, Rishika Prasad, Katarzyna Gorazda and Ipsita Roy4.1 Introduction 954.2 Material Properties of Bioplastics Relevant to Food Packaging 984.3 Materials 1014.4 Future Prospects 121References 1225 Modification Strategies of Proteins for Food Packaging Applications 127Agustin González, Miriam Cristina Strumia and Cecilia Inés Alvarez Igarzabal5.1 Biopolymers as Packaging Materials 1285.2 Protein-Based Materials for Packaging 1315.3 SPI as a Base Material for Packaging 1365.4 Conclusion 140References 1406 Films Based on Starches 147Olivia Lopez, Maria Alejandra Garcia and Noemi Zaritzky6.1 Introduction: General Aspects of Films Based on Native and Modified Starches 1486.2 Characterization of Biodegradable Films Obtained by Casting from Different Native Starches and Acetylated Corn Starch 1516.3 Development of Active Starch Films Containing an Antimicrobial Agent (Potassium Sorbate) 1826.4 Advances in Starch Films Production Using Non-Casting Methods: Thermocompression and Blown Extrusion 1846.5 Future Trends 196References 1977 Polysaccharides as Valuable Materials in Food Packaging 211Alberto Jiménez, María José Fabra, Pau Talens and Amparo Chiralt7.1 Introduction 2127.2 Polysaccharides Used in Biodegradable Food Packaging 2137.3 Formation and Main Characteristics of Polysaccharide-Based Films 2187.4 Physicochemical Properties of Polysaccharide-Based Materials 2217.5 Functionalization of Polysaccharide Materials 2307.6 Applications of Polysaccharide-Based Materials in Food Packaging 237References 2418 Food Packaging for High Pressure Processing 253Pablo Juliano, Tobias Richter and Roman Buckow8.1 High Pressure Processing of Foods 2548.2 Commercial HPP Applications and Packaging Formats 2568.3 Modified Atmosphere Packaging (MAP) for HPP 2598.4 Active Packaging Materials for HPP 2688.5 Challenges Encountered after HPP 2698.6 Laminate Selection for HPP at Low Temperature 2708.7 Laminate Selection for HPP at High Temperature 2738.8 Final Remarks 2769 Inorganic-Organic Hybrid Polymers for Food Packaging 281Sreejarani Kesavan Pillai and Suprakas Sinha Ray9.1 Introduction 2829.2 Classification and Terminology of Inorganic-Organic Hybrids 2849.3 General Preparation Strategies for Organic-Inorganic Hybrid Polymers 2879.4 Characteristics of Polymer-Based Food Packaging Materials 2929.5 Hybrid Polymers in Packaging Applications 2989.6 Current Status and Future Prospects 308References 31010 Antimicrobial Active Polymers in Food Packaging 323María José Galotto, Abel Guarda and Carolina López de Discastillo 32310.1 Introduction to Food Packaging 32310.2 Antimicrobial Agents 32710.3 Antimicrobial Construction and Release System 34110.4 Conclusions 34511 Recycling of Food Packaging Materials 355Marek Kozlowski11.1 Introduction 35511.2 European Policy on Packaging Waste and Raw Materials 35711.3 Packaging 36111.4 Recovery Systems 36711.5 Bioplastics 39011.6 Polymer Nanocomposites 39311.7 Polymer Blends 396References 39712 Food Applications of Active and Intelligent Packaging: Legal Issues and Safety Concerns 401Donatella Restuccia, Francesco Puoci, Ortensia I. Parisi and Nevio Picci12.1 Introduction 40212.2 AP and IP: Main Characteristics and Applications 40412.3 Legal Issues 41412.4 Dossier Submission and EFSA Safety Assessment 42012.5 Conclusions 425References 426Index 431

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Book SynopsisPolymers are an important part in everyday life; products made from polymers range from sophisticated articles, such as biomaterials, to aerospace materials. One of the reasons for the great popularity exhibited by polymers is their ease of processing. Polymer properties can be tailored to meet specific needs by varying the atomic composition of the repeat structure, by varying molecular weight and by the incorporation (via covalent and non-covalent interactions) of an enormous range of compounds to impart specific activities. In food science, the use of polymeric materials is widely explored, from both an engineering and a nutraceutical point of view. Regarding the engineering application, researchers have discovered the most suitable materials for intelligent packaging which preserves the food quality and prolongs the shelf-life of the products. Furthermore, in agriculture, specific functionalized polymers are used to increase the efficiency of treatments and reduce the envTable of ContentsPreface xiii1 Functional Polymers for Food Processing 1Giuseppe Cirillo, Umile Gianfranco Spizzirri and Francesca Iemma1.1 Introduction 11.2 Food Preparation 21.3 Food Processing: Rheology 51.4 Functional Foods and Nutraceuticals 5References 62 Polyacrylamide Addition to Soils: Impacts on Soil Structure and Stability 9Guy J. Levy and David N. Warrington2.1 Introduction 92.2 Polyacrylamide (PAM) Properties and Interactions with Soil 102.3 Polymer Effects on Aggregate Stability 142.4 PAM Effects on Soil Saturated Hydraulic Conductivity 162.5 PAM Effects on Infiltration, Runoff and Erosion 192.6 Concluding Comments 25References 263 Functional Polymeric Membrane in Agriculture 33Yuichi Mori3.1 Introduction 333.2 Principle of Imec 343.3 Imec System 373.4 Plant Cultivation by Imec System 393.5 Comparison between Imec and Hydroponics 403.6 Current Domestic State of Imec Growth 423.7 Imec Vegetables besides Tomato 433.8 Imec Changes Barren Land to Farming Land 433.9 Current State of Overseas Growth of Imec 45References 454 Enzymes Used in Animal Feed: Leading Technologies and Forthcoming Developments 47Daniel Menezes-Blackburn and Ralf Greiner4.1 Introduction: General Outline and Value Drivers 484.2 Feed Digestive Enzymes 494.3 Actual and Potential Feed Enzyme Market 594.4 Advances in Feed Enzyme Technology 604.5 Conclusions and Future Perspectives 63Acknowledgments 63References 635 Interaction of Biomolecules with Synthetic Polymers during Food Processing 75K. Narsaiah5.1 Introduction 755.2 Basic Biomolecules in Food and Their Interactions with Synthetic Polymers 765.3 Membranes for Food Processing 785.4 Chromatography for Food Processing 915.5 Analogy of Ultrafiltration and Size Exclusion Chromatography 925.6 Future Perspectives of Membranes and Chromatography 93References 946 Rheological Properties of Non-starch Polysaccharides in Food Science 99Anna Ptaszek, Pawel Ptaszek and Marcin Lukasiewicz6.1 Non-starch Hydrocolloids 996.2 Rheological Properties of Non-starch Hydrocolloid Systems 108References 1297 Polysaccharides as Bioactive Components of Functional Food 133Patricia Peso-Echarri, Carlos Alberto González-Bermúdez, Gaspar Ros-Berruezo, Carmen Martinez-Graciá and Carmen Frontela-Saseta7.1 Introduction 1347.2 Functional Foods 1357.3 Polysaccharides from Seaweed 1377.4 Functional Activity of Polysaccharides 1417.5 Conclusions 150References 1508 Milk Proteins: Functionality and Use in Food Industry 159Seval Andiç and Gökhan Boran8.1 Introduction 1598.2 Milk Proteins 1618.3 Milk Protein Products 1638.4 Functional Properties of Milk Proteins 1668.5 Conclusions 174References 1759 Bioactive Peptides from Meat Proteins as Functional Food Components 181Jianping Wu, Forough Jahandideh, Wenlin Yu and Kaustav Majumder9.1 Introduction 1819.2 Generation of Bioactive Peptides in Meat 1839.3 Meat-Derived Bioactive Proteins and Peptides 1849.4 Conclusion 196References 19710 Antioxidant Polymers: Engineered Materials as Food Preservatives and Functional Foods 209Manuela Curcio and Nevio Picci10.1 Introduction 20910.2 Antioxidant Polymers as Food Additives 21110.3 Antioxidant Polymers as Dietary Supplements and Functional Foods 21510.4 Conclusion 223References 22311 Biopolymers for Administration and Gastrointestinal Delivery of Functional Food Ingredients and Probiotic Bacteria 231Kasipathy Kailasapathy11.1 Introduction 23111.2 Characteristics of the Gastrointestinal Tract 23311.3 Bioencapsulation Techniques for Administration and Gastrointestinal Delivery 23711.4 Polymeric Materials for Microencapsulation 24711.5 Biopolymers in the Encapsulation of Nonmicrobial Functional Food Ingredients 25011.6 Biopolymers in the Encapsulation of Functional Microbes (Probiotics) for Administration and Gastrointestinal Delivery 25511.7 Conclusion and Future Trends 258References 25912 Cyclodextrin as a Food Additive in Food Processing 267Katia Martina and Giancarlo Cravotto12.1 Introduction 26812.2 Inclusion Complex Formation 27012.3 Covalent Polymer Networks Containing Cyclodextrins 27112.4 Regulatory Issues for CDs as Food Additives and Use in Food Processing 27112.5 Applications of CD in Food 27212.6 Cholesterol Sequestration 27312.7 Taste Modifiers 27412.8 Product Stability and Food Preservatives - Improving Shelf Life 27712.9 Nutraceutical Carriers - Functional Foods 27712.10 Packaging 27812.11 Conclusion 281References 28213 Enzymes and Inhibitors in Food and Health 289Nana Akyaa Ackaah-Gyasi, Priyanki Patel, Julie Ducharme, Hui Yin Fan and Benjamin K. Simpson13.1 Introduction 29013.2 Traditional Methods of Producing Enzymes 29413.3 Biotechnological Methods for Producing Enzyme 29913.4 Enzymes in Food Processing 30913.5 Endogenous Enzyme Inhibitors from Food Materials 31313.6 Concluding Remarks 320References 321Index 329

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Book SynopsisAs naturally occurring and abundant sources of non-fossil carbon, lignin and lignans offer exciting possibilities as a source of commercially valuable products, moving away from petrochemical-based feedstocks in favour of renewable raw materials. Lignin can be used directly in fields such as agriculture, livestock, soil rehabilitation, bioremediation and the polymer industry, or it can be chemically modified for the fabrication of specialty and high-value chemicals such as resins, adhesives, fuels and greases. Lignin and Lignans as Renewable Raw Materials presents a multidisciplinary overview of the state-of-the-art and future prospects of lignin and lignans. The book discusses the origin, structure, function and applications of both types of compounds, describing the main resources and values of these products as carbon raw materials. Topics covered include: Structure and physicochemical propertiesLignin detection methodsBiosynthesis of ligninTable of ContentsSeries PrefacePreface xiiiAcronyms xviiList of Symbols xxiPart One Introduction 11 Background and overview 31.1 Introduction 31.2 Lignin: economical aspects and sustainability 41.3 Structure of the book 5References 8Part Two What is lignin? 92 Structure and physicochemical properties 112.1 Introduction 112.2 Monolignols, the basis of a complex architecture 122.3 Chemical classification of lignins 152.4 Lignin linkages 192.5 Structural models of native lignin 222.6 Lignin-carbohydrate complex 372.7 Physical and chemical properties of lignins 44References 483 Detection and determination 533.1 Introduction 533.2 The detection of lignin (colour-forming reactions) 533.3 Determination of lignin 593.4 Direct methods for the determination of lignin 613.5 Indirect methods for the determination of lignin 653.6 Comparison of the different determination methods 72References 754 Biosynthesis of lignin 814.1 Introduction 814.2 The biological function of lignins 824.3 The shikimic acid pathway 824.4 The phenylpropanoid pathway 854.5 The biosynthesis of lignin precursors (the monolignol specific pathway) 864.6 The dehydrogenation of the precursors 924.7 Peroxidases and laccases 924.8 The radical polymerisation 954.9 The lignin-cabohydrate connectivity 1094.10 Location of lignins (cell walls lignification) 1114.11 Lignins from hybrids 1124.12 Differences between Angiosperm and Gymnosperm lignins 115References 119Part Three Sources and Characterization of Lignin 1275 Isolation of lignins 1295.1 Introduction 1295.2 Methods for lignin isolation from wood and grass for laboratory purposes 1305.3 Commercial lignins 143References 1546 Functional and spectroscopic characterization of lignins 1616.1 Introduction 1616.2 Elemental analysis and empirical formula 1616.3 Determination of molecular weight 1636.4 Functional group analyses 1676.5 Frequencies of functional groups and linkage types in lignins 1766.6 Characterization by spectroscopic methods 1826.7 Raman spectroscopy 186References 1957 Chemical characterization and modification of lignins 2077.1 Introduction 2077.2 Characterization by chemical degradation methods 2077.3 Other chemical transformations of lignins 2387.4 Other chemical modifications of lignins 2477.5 Thermolysis (pyrolysis) 2497.6 Biochemical transformations of lignins 250References 252Part Four Lignins Applications 2678 Applications of modified and unmodified lignins 2698.1 Introduction 2698.2 Lignin as fuel 2728.3 Lignin as a binder 2738.4 Lignin as chelant agent 2758.5 Lignin in biosciences and medicine 2768.6 Lignin in agriculture 2788.7 Polymers with unmodified lignin 2798.8 Other applications of unmodified lignins 2888.9 New polymeric materials derived from modified lignins and related biomass derivatives 2948.10 Polymers derived from chemicals obtainable from lignin decomposition 3048.11 Other applications of modified lignins 305References 3089 High-value chemical products 3139.1 Introduction 3139.2 Gasification: syngas from lignin 3159.3 Thermolysis of lignin 3169.4 Hydrodeoxygenation (hydrogenolysis) 3179.5 Hydrothermal hydrolysis 3199.6 Chemical depolymerisation 3219.7 Oxidative transformation of lignin 3249.8 High-value chemicals from lignin 328References 335Part Five Lignans 33910 Structure and chemical properties of lignans 34110.1 Introduction 34110.2 Structure and classification of lignans 34110.3 Nomenclature of lignans 34610.4 Lignan occurrence in plants 34910.5 Methods of isolation of lignans from plants 35410.6 Structure determination of lignans 35610.7 The chemical synthesis of lignans 357References 38711 Biological properties of lignans 40111.1 Introduction 40111.2 Biosynthesis of lignans 40211.3 Metabolism of lignans 41311.4 Plant physiology and plant defence 41811.5 Podophyllotoxin 42211.6 Biological activity of different lignan structures 435References 466Part Six Outcome and Challenges 49112 Summary, conclusions, and perspectives on lignin chemistry 49312.1 Sources of lignin 49312.2 On the structure of lignin 49412.3 Biosynthesis and biological function 49512.4 Applications of lignin 49512.5 Lignans 49712.6 Perspectives 498References 499General index 500Author index 501

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Book SynopsisProviding an explanation of the fundamentals, methods, and applications of chemometrics, this title acts as a practical guide to multivariate data analysis techniques. It explains the methods used in Chemometrics and teaches the reader to perform all relevant calculations. It presents the basic chemometric methods as worksheet functions in Excel.Trade Review“The book is for sure very interesting and very well written, and it covers all the major topics of chemometrics.” (Journal of Chemometrics, 14 July 2015) Table of ContentsPreface xvii PART I INTRODUCTION 1 1 What is Chemometrics? 3 1.1 Subject of Chemometrics, 3 1.2 Historical Digression, 5 2 What the Book Is About? 8 2.1 Useful Hints, 8 2.2 Book Syllabus, 9 2.3 Notations, 10 3 Installation of Chemometrics Add-In 11 3.1 Installation, 11 3.2 General Information, 14 4 Further Reading on Chemometrics 15 4.1 Books, 15 4.1.1 The Basics, 15 4.1.2 Chemometrics, 16 4.1.3 Supplements, 16 4.2 The Internet, 17 4.2.1 Tutorials, 17 4.3 Journals, 17 4.3.1 Chemometrics, 17 4.3.2 Analytical, 18 4.3.3 Mathematical, 18 4.4 Software, 18 4.4.1 Specialized Packages, 18 4.4.2 General Statistic Packages, 19 4.4.3 Free Ware, 19 PART II THE BASICS 21 5 Matrices and Vectors 23 5.1 The Basics, 23 5.1.1 Matrix, 23 5.1.2 Simple Matrix Operations, 24 5.1.3 Matrices Multiplication, 25 5.1.4 Square Matrix, 26 5.1.5 Trace and Determinant, 27 5.1.6 Vectors, 28 5.1.7 Simple Vector Operations, 29 5.1.8 Vector Products, 29 5.1.9 Vector Norm, 30 5.1.10 Angle Between Vectors, 30 5.1.11 Vector Representation of a Matrix, 30 5.1.12 Linearly Dependent Vectors, 31 5.1.13 Matrix Rank, 31 5.1.14 Inverse Matrix, 31 5.1.15 Pseudoinverse, 32 5.1.16 Matrix–Vector Product, 33 5.2 Advanced Information, 33 5.2.1 Systems of Linear Equations, 33 5.2.2 Bilinear and Quadratic Forms, 34 5.2.3 Positive Definite Matrix, 34 5.2.4 Cholesky Decomposition, 34 5.2.5 Polar Decomposition, 34 5.2.6 Eigenvalues and Eigenvectors, 35 5.2.7 Eigenvalues, 35 5.2.8 Eigenvectors, 35 5.2.9 Equivalence and Similarity, 36 5.2.10 Diagonalization, 37 5.2.11 Singular Value Decomposition (SVD), 37 5.2.12 Vector Space, 38 5.2.13 Space Basis, 39 5.2.14 Geometric Interpretation, 39 5.2.15 Nonuniqueness of Basis, 39 5.2.16 Subspace, 40 5.2.17 Projection, 40 6 Statistics 42 6.1 The Basics, 42 6.1.1 Probability, 42 6.1.2 Random Value, 43 6.1.3 Distribution Function, 43 6.1.4 Mathematical Expectation, 44 6.1.5 Variance and Standard Deviation, 44 6.1.6 Moments, 44 6.1.7 Quantiles, 45 6.1.8 Multivariate Distributions, 45 6.1.9 Covariance and Correlation, 45 6.1.10 Function, 46 6.1.11 Standardization, 46 6.2 Main Distributions, 46 6.2.1 Binomial Distribution, 46 6.2.2 Uniform Distribution, 47 6.2.3 Normal Distribution, 48 6.2.4 Chi-Squared Distribution, 50 6.2.5 Student’s Distribution, 52 6.2.6 F-Distribution, 53 6.2.7 Multivariate Normal Distribution, 54 6.2.8 Pseudorandom Numbers, 55 6.3 Parameter Estimation, 56 6.3.1 Sample, 56 6.3.2 Outliers and Extremes, 56 6.3.3 Statistical Population, 56 6.3.4 Statistics, 57 6.3.5 Sample Mean and Variance, 57 6.3.6 Sample Covariance and Correlation, 58 6.3.7 Order Statistics, 59 6.3.8 Empirical Distribution and Histogram, 60 6.3.9 Method of Moments, 61 6.3.10 The Maximum Likelihood Method, 62 6.4 Properties of the Estimators, 62 6.4.1 Consistency, 62 6.4.2 Bias, 63 6.4.3 Effectiveness, 63 6.4.4 Robustness, 63 6.4.5 Normal Sample, 64 6.5 Confidence Estimation, 64 6.5.1 Confidence Region, 64 6.5.2 Confidence Interval, 65 6.5.3 Example of a Confidence Interval, 65 6.5.4 Confidence Intervals for the Normal Distribution, 65 6.6 Hypothesis Testing, 66 6.6.1 Hypothesis, 66 6.6.2 Hypothesis Testing, 66 6.6.3 Type I and Type II Errors, 67 6.6.4 Example, 67 6.6.5 Pearson’s Chi-Squared Test, 67 6.6.6 F-Test, 69 6.7 Regression, 70 6.7.1 Simple Regression, 70 6.7.2 The Least Squares Method, 71 6.7.3 Multiple Regression, 72 Conclusion, 73 7 Matrix Calculations in Excel 74 7.1 Basic Information, 74 7.1.1 Region and Language, 74 7.1.2 Workbook, Worksheet, and Cell, 76 7.1.3 Addressing, 77 7.1.4 Range, 78 7.1.5 Simple Calculations, 78 7.1.6 Functions, 78 7.1.7 Important Functions, 81 7.1.8 Errors in Formulas, 85 7.1.9 Formula Dragging, 86 7.1.10 Create a Chart, 87 7.2 Matrix Operations, 88 7.2.1 Array Formulas, 88 7.2.2 Creating and Editing an Array Formula, 90 7.2.3 Simplest Matrix Operations, 91 7.2.4 Access to the Part of a Matrix, 91 7.2.5 Unary Operations, 93 7.2.6 Binary Operations, 95 7.2.7 Regression, 95 7.2.8 Critical Bug in Excel 2003, 99 7.2.9 Virtual Array, 99 7.3 Extension of Excel Possibilities, 100 7.3.1 VBA Programming, 100 7.3.2 Example, 101 7.3.3 Macro Example, 103 7.3.4 User-Defined Function Example, 104 7.3.5 Add-Ins, 105 7.3.6 Add-In Installation, 106 Conclusion, 107 8 Projection Methods in Excel 108 8.1 Projection Methods, 108 8.1.1 Concept and Notation, 108 8.1.2 PCA, 109 8.1.3 PLS, 110 8.1.4 Data Preprocessing, 111 8.1.5 Didactic Example, 112 8.2 Application of Chemometrics Add-In, 113 8.2.1 Installation, 113 8.2.2 General, 113 8.3 PCA, 114 8.3.1 ScoresPCA, 114 8.3.2 LoadingsPCA, 114 8.4 PLS, 116 8.4.1 ScoresPLS, 116 8.4.2 UScoresPLS, 117 8.4.3 LoadingsPLS, 118 8.4.4 WLoadingsPLS, 119 8.4.5 QLoadingsPLS, 120 8.5 PLS2, 121 8.5.1 ScoresPLS2, 121 8.5.2 UScoresPLS2, 122 8.5.3 LoadingsPLS2, 124 8.5.4 WLoadingsPLS2, 125 8.5.5 QLoadingsPLS2, 126 8.6 Additional Functions, 127 8.6.1 MIdent, 127 8.6.2 MIdentD2, 127 8.6.3 MCutRows, 129 8.6.4 MTrace, 129 Conclusion, 130 PART IIICHEMOMETRICS 131 9 Principal Component Analysis (PCA) 133 9.1 The Basics, 133 9.1.1 Data, 133 9.1.2 Intuitive Approach, 134 9.1.3 Dimensionality Reduction, 136 9.2 Principal Component Analysis, 136 9.2.1 Formal Specifications, 136 9.2.2 Algorithm, 137 9.2.3 PCA and SVD, 137 9.2.4 Scores, 138 9.2.5 Loadings, 139 9.2.6 Data of Special Kind, 140 9.2.7 Errors, 140 9.2.8 Validation, 143 9.2.9 Decomposition “Quality”, 143 9.2.10 Number of Principal Components, 144 9.2.11 The Ambiguity of PCA, 145 9.2.12 Data Preprocessing, 146 9.2.13 Leverage and Deviation, 146 9.3 People and Countries, 146 9.3.1 Example, 146 9.3.2 Data, 147 9.3.3 Data Exploration, 147 9.3.4 Data Pretreatment, 148 9.3.5 Scores and Loadings Calculation, 149 9.3.6 Scores Plots, 151 9.3.7 Loadings Plot, 152 9.3.8 Analysis of Residuals, 153 Conclusion, 153 10 Calibration 156 10.1 The Basics, 156 10.1.1 Problem Statement, 156 10.1.2 Linear and Nonlinear Calibration, 157 10.1.3 Calibration and Validation, 158 10.1.4 Calibration “Quality”, 160 10.1.5 Uncertainty, Precision, and Accuracy, 162 10.1.6 Underfitting and Overfitting, 163 10.1.7 Multicollinearity, 164 10.1.8 Data Preprocessing, 166 10.2 Simulated Data, 166 10.2.1 The Principle of Linearity, 166 10.2.2 “Pure” Spectra, 166 10.2.3 “Standard” Samples, 166 10.2.4 X Data Creation, 167 10.2.5 Data Centering, 168 10.2.6 Data Overview, 168 10.3 Classic Calibration, 169 10.3.1 Univariate (Single Channel) Calibration, 169 10.3.2 The Vierordt Method, 172 10.3.3 Indirect Calibration, 174 10.4 Inverse Calibration, 176 10.4.1 Multiple Linear Calibration, 177 10.4.2 Stepwise Calibration, 178 10.5 Latent Variables Calibration, 180 10.5.1 Projection Methods, 180 10.5.2 Latent Variables Regression, 184 10.5.3 Implementation of Latent Variable Calibration, 185 10.5.4 Principal Component Regression (PCR), 186 10.5.5 Projection on the Latent Structures-1 (PLS1), 188 10.5.6 Projection on the Latent Structures-2 (PLS2), 191 10.6 Methods Comparison, 193 Conclusion, 197 11 Classification 198 11.1 The Basics, 198 11.1.1 Problem Statement, 198 11.1.2 Types of Classes, 199 11.1.3 Hypothesis Testing, 199 11.1.4 Errors in Classification, 200 11.1.5 One-Class Classification, 200 11.1.6 Training and Validation, 201 11.1.7 Supervised and Unsupervised Training, 201 11.1.8 The Curse of Dimensionality, 201 11.1.9 Data Preprocessing, 201 11.2 Data, 202 11.2.1 Example, 202 11.2.2 Data Subsets, 203 11.2.3 Workbook Iris.xls, 204 11.2.4 Principal Component Analysis, 205 11.3 Supervised Classification, 205 11.3.1 Linear Discriminant Analysis (LDA), 205 11.3.2 Quadratic Discriminant Analysis (QDA), 210 11.3.3 PLS Discriminant Analysis (PLSDA), 214 11.3.4 SIMCA, 217 11.3.5 k-Nearest Neighbors (kNN), 223 11.4 Unsupervised Classification, 225 11.4.1 PCA Again (Revisited), 225 11.4.2 Clustering by K-Means, 225 Conclusion, 229 12 Multivariate Curve Resolution 230 12.1 The Basics, 230 12.1.1 Problem Statement, 230 12.1.2 Solution Ambiguity, 232 12.1.3 Solvability Conditions, 234 12.1.4 Two Types of Data, 235 12.1.5 Known Spectrum or Profile, 236 12.1.6 Principal Component Analysis (PCA), 236 12.1.7 PCA and MCR, 237 12.2 Simulated Data, 237 12.2.1 Example, 237 12.2.2 Data, 238 12.2.3 PCA, 238 12.2.4 The HELP Plot, 240 12.3 Factor Analysis, 241 12.3.1 Procrustes Analysis, 241 12.3.2 Evolving Factor Analysis (EFA), 244 12.3.3 Windows Factor Analysis (WFA), 246 12.4 Iterative Methods, 249 12.4.1 Iterative Target Transform Factor Analysis (ITTFA), 249 12.4.2 Alternating Least Squares (ALS), 250 Conclusion, 252 PART IV SUPPLEMENTS 255 13 Extension Of Chemometrics Add-In 257 13.1 Using Virtual Arrays, 257 13.1.1 Simulated Data, 257 13.1.2 Virtual Array, 259 13.1.3 Data Preprocessing, 259 13.1.4 Decomposition, 260 13.1.5 Residuals Calculation, 260 13.1.6 Eigenvalues Calculation, 262 13.1.7 Orthogonal Distances Calculation, 263 13.1.8 Leverages Calculation, 264 13.2 Using VBA Programming, 265 13.2.1 VBA Advantages, 265 13.2.2 Virtualization of Real Arrays, 265 13.2.3 Data Preprocessing, 266 13.2.4 Residuals Calculation, 267 13.2.5 Eigenvalues Calculation, 268 13.2.6 Orthogonal Distances Calculation, 269 13.2.7 Leverages Calculation, 270 Conclusion, 271 14 Kinetic Modeling of Spectral Data 272 14.1 The “Grey” Modeling Method, 272 14.1.1 Problem Statement, 272 14.1.2 Example, 274 14.1.3 Data, 274 14.1.4 Soft Method of Alternating Least Squares (Soft-ALS), 275 14.1.5 Hard Method of Alternating Least Squares (Hard-ALS), 277 14.1.6 Using Solver Add-In, 279 Conclusions, 282 15 MATLAB®: Beginner’s Guide 283 15.1 The Basics, 283 15.1.1 Workspace, 283 15.1.2 Basic Calculations, 285 15.1.3 Echo, 285 15.1.4 Workspace Saving: MAT-Files, 286 15.1.5 Diary, 286 15.1.6 Help, 287 15.2 Matrices, 287 15.2.1 Scalars, Vectors, and Matrices, 287 15.2.2 Accessing Matrix Elements, 289 15.2.3 Basic Matrix Operations, 289 15.2.4 Special Matrices, 290 15.2.5 Matrix Calculations, 292 15.3 Integrating Excel and MATLAB®, 294 15.3.1 Configuring Excel, 294 15.3.2 Data Exchange, 294 15.4 Programming, 295 15.4.1 M-Files, 295 15.4.2 Script File, 296 15.4.3 Function File, 297 15.4.4 Plotting, 298 15.4.5 Plot Printing, 300 15.5 Sample Programs, 301 15.5.1 Centering and Scaling, 301 15.5.2 SVD/PCA, 301 15.5.3 PCA/NIPALS, 302 15.5.4 PLS1, 303 15.5.5 PLS2, 304 Conclusion, 306 Afterword. The Fourth Paradigm 307 Index 311

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Book Synopsis This book discusses the connectivity between major chemicals, showing how a chemical is made along with why and some of the business considerations. The book helps smooth a student's transition to industry and assists current professionals who need to understand the larger picture of industrial chemistry principles and practices. The book: Addresses a wide scope of content, emphasizing the business and polymer / pharmaceutical / agricultural aspects of industrial chemistry Covers patenting, experimental design, and systematic optimization of experiments Written by an author with extensive industrial experience but who is now a university professor, making him uniquely positioned to present this material Has problems at the end of chapters and a separate solution manual available for adopting professors Puts chemical industry topics in context and ties together many of the principles chemistry majors learn acrossTrade Review“Useful for students in chemistry or chemical engineering as well as entry-level industrial employees.” (Choice, 1 February 2015) Table of Contents1. Introduction 1 References 3 2. Inorganic Chemicals 5 2.1 Sulfuric acid 5 2.2 Phosphoric acid 7 2.3 Lime 9 2.4 Soda Ash 10 2.5 Titanium Dioxide 10 2.6 Sodium Chloride and Chloralkali 11 Questions 14 References 15 3. Gases 17 3.1 Syn Gas 17 3.2 Nitrogen and Oxygen 24 3.3 Ammonia 26 Questions 31 References 32 4. Patents 35 Questions 43 References 46 5. Petrochemicals 47 5.1 Crude Oil 47 5.2 Coal, Natural Gas and Shale Oil 52 5.3 Ethylene 53 5.4 Propylene 57 5.5 BTX 59 Questions 60 References 61 6. Business Considerations 63 6.1 Introduction 63 6.2 Six Sigma 64 6.3 Stage-Gate™ 66 6.4 Organization 68 6.5 Gantt Charts 70 6.6 Cost Estimates 71 6.7 Scale-up Considerations 75 Questions 82 References 83 7. Polymer Basics 85 Questions 104 References 106 8. Some Industrially Important Polymers 109 8.1 Polyethylene 109 8.2 Polypropylene 112 8.3 Polyvinyl Chloride 113 8.4 Other Olefin Polymers 116 8.5 Polyester 117 8.6 Polycarbonate 121 8.7 Nylon 122 8.8 Polyimide 125 8.9 Fluoropolymers 126 8.10 Polyphenylene Sulfide 128 8.11 Acetal Resin 129 8.12 Thermosets 130 Questions 136 References 139 9. Blends and Additives 141 9.1 Blends 141 9.2 Antioxidants 143 9.3 UV Stabilizers 147 9.4 Antistatic Agents 148 9.5 Peroxides 149 9.6 Lubricants 151 9.7 Flame Retardants 151 9.8 Heat Stabilizers 155 9.9 Plasticizers 156 9.10 Others 157 Questions 159 References 161 10. Pharmaceuticals 163 10.1 The Drug Development Process 163 10.2 Regulation 165 10.3 Synthetic Considerations 169 10.4 Chirality 172 Questions 179 References 181 11. Pharmaceuticals–Some Important Drugs 183 11.1 Introduction 183 11.2 Cholesterol Drugs 184 11.3 Hypertension 187 11.4 Proton Pump Inhibitors 193 11.5 Diabetes 195 11.6 Antidepressants 198 References 201 12. Agricultural Chemicals 203 12.1 Overview 203 12.2 Fertilizer 204 12.3 Insecticides 205 12.4 Herbicides 211 12.5 Fungicides 217 References 219 13. Design of Experiments and Statistical Process Control 223 13.1 Introduction 223 13.2 Design of Experiments 229 13.3 Statistical Process Control 232 Questions 237 Reference 237 14. Safety and Environmental Considerations 239 14.1 Safety and Responsible Care 239 14.2 Environmental Compliance 243 14.3 Green Chemistry 245 Questions 249 References 250 Index 251

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Book SynopsisProvides the foundation and tools that are essential for an enterprise to bring Operational Excellence into their organizational culture; gain maximum results, benefits and value Strategies for and implementing details for enterprises at all levels of maturity from those with programs in place to those looking to improve safety, health, environment performance as well as the efficiency and effectiveness of their operations Includes topics from concept to sustainability satisfying knowledge requirements of all levels in the organization Defines program objectives; develops improvement strategies; identifies and prioritizes improvement opportunities; implements improvement plans; monitors, continuously improves and sustains results Applicable to a broad variety of operating enterprises, academic institutions and third party implementing organizations Table of ContentsBiography of John S. Mitchell xv Preface Journey to Operational Excellence xvii Acknowledgments xxi Introduction 1 1 Operational Excellence—The Imperative 7 Definition of Operational Excellence 7 Definitions from Leading Global Enterprises 8 A Simpler Definition for Operational Excellence 9 Operational Excellence Embraces Everyone in an Enterprise 9 Operational Excellence Improves Efficiency 10 Efficiency and Effectiveness 10 A Familiar Program 11 Description 12 The Journey 13 Roadmap to Operational Excellence 14 Reliability 14 Risk 15 Changes in the Business/Mission Environment 15 Conventional Operations Management 16 Maintenance Within an Operating Enterprise 17 Managing Improvement Initiatives 17 The Solution 19 Leadership 20 Working Level Improvement Action Teams 20 Operational Excellence Improvement Initiatives 21 Sustainability 22 Effectiveness and Value Throughout the Enterprise 22 The Operational Excellence Initiative 23 Operating Performance Excellence 24 Asset Performance Excellence 24 Success—Greater Than the Sum of the Parts 25 Essentials for Success 25 Application 26 What You Should Take Away 26 2 Application of Operational Excellence 29 Process Characteristics 29 Operating/Market Environment 31 Enterprise Strategy 32 Strategic and Tactical Endeavors 33 Growth Strategy 34 Effectiveness 34 Changes in the Operating Environment 34 Value 35 Journey into the Future 36 What You Should Take Away 39 3 Foundation Principles 41 Operational Excellence—A Program Equivalent to Safety 41 Use of Proven Practices 42 Scope of Operational Excellence 43 Financial Considerations 44 Driven by Business/Mission Results 45 Foundation Principles 47 Principles of Operational Excellence 47 Six D’s of Operational Excellence 47 Eight Elements of the Operational Excellence Program 48 Results 49 Leadership 49 Requirements 50 Program Definition 50 Supporting Practices and Procedures 50 Working Culture 51 Information Management 51 Follow-Up 52 Implementing the Operational Excellence Program 52 Benefits of Operational Excellence 52 Improved SHE/EHS Performance 52 Reduced Risk 53 Improved Production/Mission Operational Effectiveness 53 Improved Reliability 54 Greater Predictability—Reduced Variation 54 Improved Capital Effectiveness 54 What You Should Take Away 54 4 The Operational Excellence Program—Overview 57 Initiation 57 The Value Principle 59 Use of Proven Practices Processes and Technology 61 Operational Excellence Program 63 Improvement Processes 64 The Operational Excellence DIPICI Process 65 Implementing Sequence 66 Program Elements 67 Essentials for Success 67 Results 67 Leadership 68 Requirements 68 Program Definition 68 Practices and Procedures 69 Working Culture 72 Information Management 74 Follow-Up 74 Implementation 75 Where and How to Begin? 77 Considerations for Commencing with a Pilot 79 Third Party Facilitation Assistance 79 What You Should Take Away 80 5 Business and Financial Elements 81 Connection to Business Results 81 Performance Measures 82 The Opportunity 83 Profit Center Mentality 83 Justifying Improvements 84 Value Prioritization 85 Value Imperative for Operational Excellence 85 Definition 85 Financial Orientation 86 The Financial Statement 86 Selecting Financial Measures of Performance 87 Accurate Lifetime Cost Tracking 88 The Business Value Model 89 Value Within an Operating Environment 92 Value Within Operations and Maintenance 93 Operating Effectiveness 93 Overall Operational Effectiveness 93 Real Compared to Normalized Values 95 Leveraging Mission/Conversion Effectiveness 95 What You Should Take Away 97 6 The Essential Evolution to Real-Time Business Operational Excellence 99 Background 100 Necessity for Real-Time Operational Excellence 101 Integrated Business and Operations System 102 Real-Time Business Focus 102 Developing Real-Time Business-Driven Operational Excellence 105 Segmenting a Complex Concept 107 What You Should Take Away 111 7 Leadership Vision Strategy 113 Executive Champion 113 Visibly Engaged 114 Communicate Compelling Vision 115 Define Overall Enterprise Business Strategy 116 Translate Business/Mission Objectives into Program Requirements 116 Select Appoint and Empower Operational Leaders 116 Continuing Tasks 116 Steering Team 117 General Guidelines 118 Appoint Operational Excellence Program Leader/Champion 119 Define Program Charter 119 Facilitate Teamwork 121 Empowered Decisions 121 Leadership Succession 122 Program Leader/Champion 123 Summarized Duties and Responsibilities 123 Program Leadership Team 124 What You Should Take Away 125 8 Safety and Human Performance Excellence 127 Safety Performance Excellence 127 Risk Management 127 Human Performance Excellence 130 Automation Technologies 131 Improvement Culture 132 What You Should Take Away 133 9 Define the Program and Program Objectives 135 Executive Leadership 136 Operating Organization 136 Steering Team 136 Program Leader/Champion 139 Program Plan 139 Program Objectives 140 Mission Statement 140 Charter 141 Principles 142 Values 142 Program Strategy 143 Organization: Management Control and Administrative Systems 144 Organizational Objectives 146 Business and Risk Models 147 Formulate Program Operating Plan 147 Appoint Working-Level Leaders—Champions 150 Program Leadership Team 151 Add/Optimize Supporting Processes 153 Information Structure and System 153 Activity-Based Management/Accounting 154 Roll Out Operational Excellence Program 155 Maintain Motivation and Enthusiasm 155 Clear Acknowledgement that Sustainable Progress Requires Time 155 What You Should Take Away 156 10 Optimize the Organization 157 Organizational Requirements for Successful Operational Excellence 158 Inspiring People 158 Consistency of Message and Action 159 Necessity for Improvement Requirements and Overall Objectives 159 Empowerment 160 Establish the Basis for Organizational Improvement 161 Initiating Organizational Improvement 163 Improvement Management Process 163 Identify Potential Structural and Organizational Improvements 164 Move the Organization from Management Control to Team Partnership 164 Work Culture 165 Achieving Individual and Organizational Success 165 Improving Behaviors 166 Skills Management and Training 166 Information as a Basis for Training 167 Personnel Reductions 168 Necessity for Effective Communications 169 Communications Requirements 170 Communication Groups 171 Messaging 174 Communications Program 175 Communications Team 175 Methods of Communication 176 Address all Anticipated Concerns 177 What You Should Take Away 177 11 Conduct Initial Training Workshops 179 Establish Team Training Facilitation and Review Process 180 Technical Training 180 Workshop Description 181 Workshop Process 181 Review and Refine Program Basis 184 What You Should Take Away 184 12 Identify and Value Prioritize Opportunities for Improvement 185 Validate Scope of Improvements 185 Opportunity Identification Process 187 Primary Detractors from Business/Mission Effectiveness 188 Performance Objectives 188 Improvement Methods 190 Step-Change Improvement 190 Continuous Improvement 191 Identifying Specific Potential Improvements 191 Quantify and Prioritize Opportunities—In Business Terms 193 Value Prioritization 194 Necessity for Complete Accurate Data 194 Identify Below-Average Performance and Performers 195 History 195 Categories of Performance 196 Safety Health Environment 196 Conformance to Business/Mission Objectives 196 Multiple Objectives 197 Methods for Identifying Opportunities 197 Pareto Analysis 197 Risk 201 Risk Analysis 203 Failure Modes and Effects Analysis 205 Financial Normalization 207 Analyze to Determine Highest Potential Value Opportunities 207 Identify Value Potential Probability of Success 208 Valuation Challenges 209 Final Stage 209 Construct Priority List for Improvement 210 Expand Leadership Team 210 What You Should Take Away 211 13 Process Reliability Techniques Help Make More Money 213 Introduction 213 Pareto Distribution 214 Cause of Deficiencies 215 Traditional Weibull Plots 216 Process Weibull Plot 216 Waste and the Hidden Factory 218 Production Weibull Analysis 219 World-Class Performance 219 4th Quartile Performance 221 Weibull Probit Analysis 223 First Compared to Fourth Quartile Performance 224 What You Should Take Away 226 References 227 14 Plan Opportunities for Improvement 229 Appoint Improvement Action Teams 230 Responsibilities 230 Refine Preliminary Improvement Plans 232 Refine Improvement Opportunities 233 Obtain Required Information 233 Validate Value Delivered: Contribution to Enterprise Business/Mission Objectives 234 Confirm Priority to Assure Greatest Return 235 Select Set of Improvement Opportunities for Detailed Plan Development 235 Prioritize Actions for Quick Results 236 Under Promise Over Perform 236 Compensate for Inadequate or Incomplete Information 236 Develop Detailed Improvement Action Plans for Highest Value Improvements 237 Define Starting Point 237 Identify Requirements for Success 237 Detail Action Steps 238 Define Investment and Resources 239 Estimate Probability of Success: Potential Risk and Barriers 239 Identify Responsibility 240 Validate Contribution of Planned Results—Benefit/Cost—to Program and Enterprise Business/Mission Objectives 240 Formulate Transition Plan 240 Develop Continuous Improvement and Sustaining Plans 241 Consider Pilot Implementation 242 Finalize and Submit Improvement Action Plans for Approval 243 Following Approval 244 What You Should Take Away 245 15 Measures of Performance—Metrics and KPIs 247 Types of Metrics 248 Activity Metrics 249 Results Metrics 249 Leading and Lagging Metrics 250 Establishing Objectives 250 Benchmarks 251 Use of Metrics 252 Requirements 253 Characteristics 255 Definitions 256 Establish Magnitude of Value/Opportunity 257 Hierarchy of Operational Excellence Metrics 259 Operating Effectiveness 259 Lost Opportunity 262 Quality 262 Other Metrics 262 Selection of Metrics 263 Applicability 263 Best Measures 263 Concentrate on Results and Success 265 Key Performance Indicators 265 Graphical Displays 266 Benefits of Metrics 267 What You Should Take Away 268 16 Implement—Improvement Action Plans 269 Refine the Organization 270 Deploy Resources 272 Purchase Capital Equipment 272 Conduct Training 272 Deploy Practices and Technology 273 Implement Improvement Action Plans 274 Establish Internal Oversight and Monitoring 275 Drive the Improvement Process 276 Overcome Barriers 276 Communicate Results and Successes 277 What You Should Take Away 277 17 Performance Assessments 279 Overall Description 280 Assessment Methods 280 Assessment Process 281 Assessment Preparation 282 Identify Operating/Functional Unit and Requirements 282 Identify the Specific Program Program Element and Procedure to be Assessed 282 Identify Stakeholders 282 Select a Qualified Assessment Team and Team Leader 282 Site Appoints Host and Establishes Timing Commencement and Completion 282 Strategically Plan the Assessment 283 Perform the Assessment 285 Alignment Meeting 286 Assessment Procedure 286 Assessment Template 288 Background 288 Template Organization 289 Evaluating Results 291 Necessity for Additional Assessment 291 Conclusion Summary Recommendations and Site Wrap Up 292 Prepare Formal Assessment Report 292 Executive Summary: Key Findings and Recommendations 292 Introduction and Objectives 293 Conclusions and Recommendations 293 Narrative 293 Appendices 293 Report Submission 294 Actions Required from Assessed Operating Unit 294 Leadership 294 Formal and Informal Employee Satisfaction Surveys 294 What You Should Take Away 295 18 Check—Measure and Manage Results 297 Begin with Metrics 298 Conduct Assessments and Surveys 298 Formal Performance Assessments 299 Confirm Results and Contribution to Enterprise Value and Strategy 300 Continue Checking Until Confident that Improvement is Fully Sustained 301 What You Should Take Away 301 19 Improve—Institutionalize and Sustain Gains 303 Improve and Sustain 303 Continuous Improvement 304 Continue Follow-Up: Adjust/Refine Improve and Extend Improvement Action Plans 304 Expand and Increase Ownership Responsibility Accountability and Commitment 304 Continue Training 305 Achieving Sustainability 305 Institutionalize Success 306 Communicate and Publicize Progress and Results 306 Overcome Resistance 307 Results-Based Compensation 308 Some Lessons Learned 308 Final Comment 310 What You Should Take Away 310 20 Conclusion—Now It Is Up To You! 311 Index 313

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Book SynopsisA lab manual for the General Chemistry course, Beran has been popular for the past nine editions because of its broad selection of experiments, clear layout, and design. Containing enough material for two or three terms, this lab manual emphasizes chemical principles as well as techniques.Table of ContentsPreface iii Laboratory Safety and Guidelines 1 Data Documentation 5 Data Analysis 9 Laboratory Techniques 17 Experiments A. Introduction Dry Lab 1 The Laboratory and SI 43 Experiment 1 Basic Laboratory Operations 51 B. Chemical and Physical Properties Experiment 2 Identification of a Compound: Chemical Properties 59 Experiment 3 Water Analysis: Solids 67 Experiment 4 Paper Chromatography 75 Experiment 5 Percent Water in a Hydrated Salt 85 Dry Lab 2A Inorganic Nomenclature I. Oxidation Numbers 91 Dry Lab 2B Inorganic Nomenclature II. Binary Compounds 94 Dry Lab 2C Inorganic Nomenclature III. Ternary Compounds 98 Experiment 6 Acids, Bases, and Salts, 103 C. Mole Concept Experiment 7 Empirical Formulas 115 Experiment 8 Limiting Reactant 123 Experiment 9 A Volumetric Analysis 133 Experiment 10 Vinegar Analysis 143 D. Atomic and Molecular Structure Experiment 11 Periodic Table and Periodic Law 149 Dry Lab 3 Atomic and Molecular Structure 161 E. Gases Experiment 12 Molar Mass of a Volatile Liquid 173 Experiment 13 A Carbonate Analysis; Molar Volume of Carbon Dioxide 181 F. Solutions Experiment 14 Molar Mass of a Solid 189 Experiment 15 Synthesis of Potassium Alum 199 G. Acid-Base Equilibria and Analysis Experiment 16 LeChâtelier’s Principle; Buffers 207 Experiment 17 Antacid Analysis 219 Experiment 18 Potentiometric Analyses 227 Experiment 19 Aspirin Synthesis and Analysis 237 Experiment 20 Alkalinity of a Water Resource 245 Experiment 21 Hard Water Analysis 255 Experiment 22 Molar Solubility, Common-Ion Effect 263 H. Kinetics Experiment 23 Factors Affecting Reaction Rates 271 Experiment 24 A Rate Law and Activation Energy 281 I. Thermodynamics Experiment 25 Calorimetry 293 Experiment 26 Thermodynamics of the Dissolution of Borax 305 J. Oxidation-Reduction Systems and Analysis Experiment 27 Oxidation–Reduction Reactions 315 Experiment 28 Chemistry of Copper 323 Experiment 29 Bleach Analysis 331 Experiment 30 Vitamin C Analysis 341 Experiment 31 Dissolved Oxygen Levels in Natural Waters 349 Experiment 32 Galvanic Cells, the Nernst Equation 357 Experiment 33 Electrolytic Cells, Avogadro’s Number 369 K. Transition Metal Systems and Analysis Experiment 34 An Equilibrium Constant 377 Experiment 35 Spectrophotometric Metal Ion Analysis 389 Experiment 36 Transition Metal Complexes 397 L. Qualitative Analysis Dry Lab 4 Preface to Qualitative Analysis 409 Experiment 37 Qual: Common Anions 413 Experiment 38 Qual I. Na+, K+, NH4+, Mg2+, Ca2+, Cu2+ 423 Experiment 39 Qual II. Ni2+, Fe3+, Al3+, Zn2+ 433 Appendixes Appendix A Conversion Factors 441 Appendix B Familiar Names of Common Chemicals 442 Appendix C Vapor Pressure of Water 444 Appendix D Concentrations of Acids and Bases 445 Appendix E Water Solubility of Inorganic Salts 446

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Book SynopsisWritten and peer reviewed by experts from around the globe, Encyclopedia of Polymer Science and Technology provides up-to-date coverage of traditional topics of continuing interest to professionals, researchers, educators, and students, including polymeric materials, polymerization reactions, processing and finishing, properties, and morphology. Also available online, the 15 volumes of the fourth edition include over four hundred new and revised stand-alone articles and are organized alphabetically. Topics covered include new classes of materials such as Self-Healing Polymers, imaging and analytical techniques, new methods of controlled polymer architecture, and important applications.

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Book SynopsisWithin an organization, the responsibilities for environment, health, and safety are often under the direction of the same executive team in an organization.Table of ContentsPreface xxi List of Authors xxxi 1 Environment, Health and Safety is Everywhere 1 1.1 The New Role of EHS 2 1.2 Environmental Initiatives 2 1.3 Safety Initiatives 6 1.4 Health and Fitness 13 1.5 Managing Change in EHS 17 1.6 Final Thoughts 19 2 Is It Worth It? 21 2.1 EHS Killers 22 2.2 Value Redefi ned 28 2.3 Why Now? 31 2.4 EHS Chain of Impact 35 2.5 Shortcomings of Current Measurement and Evaluation Systems 38 2.6 EHS Leadership: A Requirement for Success 43 2.7 Challenges Along the Way 44 2.8 Final Thoughts 47 3 Investing in Environment, Safety and Health Initiatives 49 3.1 Overview 49 3.2 Strategy 1: Avoid the Investment 50 3.3 Strategy 2: Invest the Minimum 55 3.4 Strategy 3: Invest with the Rest 58 3.5 Strategy 4: Invest Until It Hurts 62 3.6 Strategy 5: Invest as Long as there is Payoff 66 3.7 Final Thoughts 70 4 The ROI Methodology: A Tool to Measure and Improve 73 4.1 A Brief Overview 74 4.2 Results Framework 74 4.3 Results Framework and Business Alignment 79 4.4 Benefi ts of Developing the Chain of Impact 82 4.5 The ROI Process Model 83 4.6 Operating Standards and Philosophy 96 4.7 Case Application and Practice 96 4.8 Implementation 97 4.9 Benefi ts of Applying the ROI Methodology 98 4.10 Final Thoughts 101 5 Project Positioning 103 5.1 Creating Business Alignment 104 5.2 Determining Payoff Needs 107 5.3 Determining Business Needs 111 5.4 Determining Performance Needs 118 5.5 Determining Learning Needs 120 5.6 Determining Preference Needs 121 5.7 Developing Objectives for EHS Projects and Programs 122 5.8 Case Study Examples 126 5.9 Final Thoughts 134 6 Measuring Reaction and Learning 135 6.1 Why Measure Reaction? 135 6.2 Sources of Data for Measuring Reaction 138 6.3 Areas of Feedback 139 6.4 Data Collection Timing for Measuring Reaction 140 6.5 Data Collection Methods for Measuring Reaction 141 6.6 Use of Reaction Data 142 6.7 Why Measure Learning? 143 6.8 Challenges and Benefi ts of Measuring Learning 144 6.9 Learning Measurement Issues 146 6.10 Data Collection Methods for Measuring Learning 147 6.11 Use of Learning Data 149 6.12 Final Thoughts 150 7 Measuring Application, Implementation and Impact 151 7.1 Why Measure Application and Implementation? 152 7.2 Application Measurement Issues 153 7.3 Data Collection Methods for Measuring Application 157 7.4 Barriers to Application 159 7.5 Use of Application Data 160 7.6 Why Measure Impact? 160 7.7 Impact Measurement Issues 161 7.8 Data Collection Methods for Measuring Impact 165 7.9 Considerations for Selecting Data Collection Methods 169 7.10 Measuring the Hard to Measure 172 7.11 Final Thoughts 173 8 Isolating the Impact of EHS Projects 175 8.1 Why the Concern About Isolating Project Impact? 176 8.2 Preliminary Issues 179 8.3 Methods to Isolate the Impact of Projects 181 8.4 Considerations When Selecting Isolation Methods 198 8.5 Final Thoughts 199 9 Converting Impact Data to Money 201 9.1 Why the Concern About Converting Data to Monetary Values? 202 9.2 Five Steps to Convert Data to Money 204 9.3 The Five Steps to Convert Data in Practice 206 9.4 Methods to Convert Impact Measures to Money 207 9.5 Considerations When Selecting Data Conversion Methods 215 9.6 Intangible Benefi ts of EHS Projects 219 9.7 Final Thoughts 226 10 Calculating the ROI 227 10.1 Why the Concern About Project Costs? 228 10.2 Fundamental Cost Issues 229 10.3 Fully Loaded Cost Profi le 233 10.4 Cost Classifi cations 235 10.5 The ROI Calculation 236 10.6 ROI Misuse 238 10.7 ROI Targets 240 10.8 Intangibles Revisited 241 10.9 Other ROI Measures 241 10.10 Final Thoughts 243 11 Reporting Results 245 11.1 Why the Concern About Communicating Results? 246 11.2 Principles of Communicating Results 247 11.3 The Process for Communicating Results 250 11.4 The EHS Scorecard 261 11.5 Final Thoughts 268 12 Implementing and Sustaining ROI 271 12.1 The Concern About Implementing and Sustaining ROI 272 12.2 Implementing the Process: Overcoming Resistance 273 12.3 Assessing the Climate 274 12.4 Developing Roles and Responsibilities 274 12.5 Establishing Goals and Plans 278 12.6 Revising or Developing Policies and Guidelines 279 12.7 Preparing the Project Team 280 12.8 Initiating ROI Projects 282 12.9 Preparing Sponsors and Management Team 283 12.10 Removing Obstacles 284 12.11 Monitoring Progress 286 12.12 Final Thoughts 287 13 Measuring ROI in Safety Management for Project Leaders 291 13.1 Background 291 13.2 Why Evaluate this Program? 294 13.3 The ROI Process 295 13.4 Planning for Evaluation 297 13.5 Data Collection Plan 297 13.6 ROI Analysis Plan 297 13.7 Action Planning: A Key to ROI Analysis 300 13.8 ROI Forecast with Reaction Data 303 13.9 Improving Response Rates 305 13.10 Results 306 13.11 Communication Strategy 316 13.12 Lessons Learned 316 13.13 Discussion Questions 317 14 Measuring ROI in a Modular/Reusable Safety Railing System 319 14.1 Background 320 14.2 Problem Defi nition 321 14.3 Project Background 322 14.4 Business Alignment 323 14.5 Evaluation Methodology 323 14.6 Evaluation Results 328 14.7 Communication Strategy 336 14.8 Lessons Learned 336 14.9 Questions For Discussion 337 15 Measuring ROI in an Ergonomics-Based Risk Management Intervention 339 15.1 Background 339 15.2 Evaluation Methodology 343 15.3 Evaluation Results 350 15.4 Communication Strategy 356 15.5 Lessons Learned 356 16 Measuring ROI in Stress Management 361 16.1 Background 361 16.2 Why ROI? 365 16.3 Program Results 373 16.4 Communication Strategies 384 16.5 Policy and Practice Implications 385 16.6 Questions for Discussion 385 17 Measuring ROI in a Safety Incentive Program 387 17.1 Background 387 17.2 The Solution 389 17.3 Data Collection and Analysis 391 17.4 Data Interpretation and Conclusion 393 17.5 Calculating the Return on Investment 394 17.6 Communication of Results 395 17.7 Questions for Discussion 396 18 Measuring ROI in a Job Safety Training Program at a Major Food Retailer 397 18.1 Background 398 18.2 Evaluation Methodology 400 18.3 Calculating ROI 406 18.4 Barriers and Enablers 408 18.5 Communication Plan 409 18.6 Conclusion 411 18.7 About the Author 411 19 Measuring ROI in a Work-at-Home Program 413 19.1 FMI: PART A 414 19.2 FMI: PART B 421 19.3 FMI: PART C 424 19.4 FMI: PART D 427 19.5 FMI: PART E 428 19.6 FMI: PART F 432 19.7 Questions for Discussion 440 19.8 FMI: PART G 440 19.9 Questions for Discussion 442 Index 443

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Book SynopsisNMR in Pharmaceutical Sciencesis intended to be a comprehensive source of information for the many individuals that utilize MR in studies of relevance to the pharmaceutical sector. The book is intended to educate and inform those who develop and apply MR approaches within the wider pharmaceutical environment, emphasizing the toolbox that is available to spectroscopists and radiologists. This book is structured on the key processes in drug discovery, development and manufacture, but underpinned by an understanding of fundamental NMR principles and the unique contribution that NMR (including MRI) can provide. After an introductory chapter, which constitutes an overview, the content is organised into five sections. The first section is on the basics of NMR theory and relevant experimental methods. The rest follow a sequence based on the chronology of drug discovery and development, firstly ''Idea to Lead'' then ''Lead to Drug Candidate'', followed by ''Clinical DevelopmenTable of ContentsContributors xi Series Preface xvii Preface xix Part A: Introduction 1 1 Drug Discovery and Development: The Role of NMRJeremy R. Everett 3 Part B: NMR Theory & Experimental Methods 21 2 Modern NMR Pulse Sequences in Pharmaceutical R&DJohn A. Parkinson 23 3 Experimental NMR Methods for Pharmaceutical Research and DevelopmentAnthony C. Dona 41 4 19F NMR Spectroscopy: Applications in Pharmaceutical StudiesJohn C. Lindon and Ian D. Wilson 53 5 Quantitative NMR Spectroscopy in Pharmaceutical R&DUlrike Holzgrabe 63 6 High-throughput NMR in Pharmaceutical R&DJohn C. Hollerton 79 7 Multivariate Data Analysis Methods for NMR-based Metabolic Phenotyping in Pharmaceutical and Clinical ResearchKirill A. Veselkov, James S. McKenzie, and Jeremy K. Nicholson 89 Part C: Idea to Lead 103 8 The Role of NMR in Target Identification and Validation for Pharmaceutical R&DKrishna Saxena and Harald Schwalbe 105 9 High-resolution MAS NMR of Tissues and CellsLeo L. Cheng 117 10 NMR Studies of Inborn Errors of MetabolismSarantos Kostidis and Emmanuel Mikros 131 11 NMR-based Structure Confirmation of Hits and Leads in Pharmaceutical R&DPhilip J. Sidebottom 147 12 Fragment-based Drug Design Using NMR MethodsLeonor Puchades-Carrasco and Antonio Pineda-Lucena 155 13 Hit Discovery from Natural Products in Pharmaceutical R&DOlivia Corcoran 173 Part D: Lead to Drug Candidate 183 14 NMR-based Structure Determination of Drug Leads and CandidatesTorren M. Peakman 185 15 Mixture Analysis in Pharmaceutical R&D Using Hyphenated NMR TechniquesIan D. Wilson and John C. Lindon 197 16 Conformation and Stereochemical Analysis of Drug MoleculesGary J. Sharman 207 17 NMR Methods for the Assignment of Absolute Stereochemistry of Bioactive CompoundsJose M. Seco and Ricardo Riguera 221 18 Applications of Preclinical MRI/MRS in the Evaluation of Drug Efficacy and SafetyThomas M. Bocan, Lauren Keith, and David M. Thomasson 255 19 Practical Applications of NMR Spectroscopy in Preclinical Drug Metabolism StudiesRaman Sharma and Gregory S. Walker 267 20 Preclinical Drug Efficacy and Safety Using NMR SpectroscopyMuireann Coen and Ian D. Wilson 281 21 Characterization of Pharmaceutical Compounds by Solid-state NMRFrederick G. Vogt 297 22 Structure-based Drug Design Using NMRMark Jeeves, Lee Quill, and Michael Overduin 317 23 Pharmaceutical Technology Studied by MRIDavid G. Reid and Stephen J. Byard 331 Part E: Clinical Development 345 24 NMR-based Metabolic Phenotyping for Disease Diagnosis and StratificationBeatriz Jiménez 347 25 NMR-based Pharmacometabonomics: A New Approach to Personalized MedicineJeremy R. Everett 359 26 Clinical MRI Studies of Drug Efficacy and SafetyDavid G. Reid, Paul D. Hockings, and Nadeem Saeed 373 27 The Role of NMR in the Protection of Intellectual Property in Pharmaceutical R&DFrederick G. Vogt 385 Part F: Drug Manufacture 395 28 Analysis of Counterfeit Medicines and Adulterated Dietary Supplements by NMRMyriam Malet-Martino and Robert Martino 397 29 Pharmaceutical Industry: Regulatory Control and Impact on NMR SpectroscopyAndrea Ruggiero and Sarah K. Branch 413 30 NMR Spectroscopy in the European and US PharmacopeiasHelen Corns and Sarah K. Branch 425 31 NMR in Pharmaceutical ManufacturingEdwin Kellenbach and Paulo Dani 441 Index 453

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Book SynopsisThis book addresses surface modification techniques, which are critical for tailoring and broadening the applications of naturally occurring biopolymers. Biopolymers represent a sustainable solution to the need for new materials in the auto, waste removal, biomedical device, building material, defense, and paper industries.Table of ContentsList of Contributors vii Preface xi 1 Surface Modification of Biopolymers: An Overview 1Manju Kumari Thakur, Ashvinder Kumar Rana, Yang Liping, Amar Singh Singha, and Vijay Kumar Thakur 2 Surface Modification of Chitosan and its Implications in Tissue Engineering and Drug Delivery 20Dilip Depan and Raj Pal Singh 3 Microwave‐Irradiated Synthesis of Agar‐Based Graft Copolymers: Analytical Evidences, Biomedical and Environmental Applications 45Sumit Mishra, Gautam Sen, and G. Usha Rani 4 Adaptation of Biopolymers to Specific Applications 84Cecilia I. Alvarez Igarzabal, Marisa Martinelli,Verónica Brunetti, and Miriam C. Strumia 5 Modifications of Lignocellulose Fibers and its Application in Adsorption of Heavy Metals from Aqueous Solution 113Vicente de Oliveira Sousa Neto, Francisco Cláudio de Freitas Barros, Diego de Quadros Melo, Paulo de Tarso C. Freire, Marcos Antônio Araujo‐Silva, and Ronaldo Ferreira do Nascimento 6 Tailoring Surface Properties of Degradable Poly(3‐Hydroxyalkanoates) for Biological Applications 150Estelle Renard, Davy‐Louis Versace, Julien Babinot, and Valerie Langlois 7 Physically and Chemically Modified Starches in Food and Non‐Food Industries 173Małgorzata Kapelko‐Żeberska, Tomasz Zięba, and Akhilesh Vikram Singh 8 Polymer Modifications and Recent Technological Advances toward Live Cell Encapsulation and Delivery 194Paulomi Ghosh, Kausik Kapat, and Santanu Dhara 9 Surface Modification of Natural Fibers for Reinforcement in Polymeric Composites 224Na Lu, Shubhashini Oza, and Morteza Ghaempanah Tajabadi 10 Surface Electroconductive Modification of Biopolymers 238Hamidreza Barghi and Mohammad J. Taherzadeh 11 Surface Modification of Cellulose Nanocrystals for Nanocomposites 258Jin Huang,, Youli Chen, and Peter R. Chang, 12 Biopolymer‐Based Stimuli‐Sensitive Functionalized Graft Copolymers as Controlled Drug Delivery Systems 291T.S. Anirudhan and S.R. Rejeena 13 Nucleophile‐Induced Shift of Surface Plasmon Resonance and its Implication in Chemistry 335Anindita Roy and Tarasankar Pal 14 Surface Modification of Natural Fiber Composites and their Potential Applications 370Moshibudi C. Khoathane, Emmanuel R. Sadiku, Chinenyeze S. Agwuncha 15 Effect of Surface Modification of Natural Cellulosic Fibers on the Dielectric and Mechanical Properties of Polymer Composites 401Ashvinder Kumar Rana, Amar Singh Singha, Manju Kumari Thakur, and Vijay Kumar Thakur Index 419

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Book SynopsisVolume 81 represents the confluence of two rare and important phenomena for chapters in the Organic Reactions series, namely, it is a single-chapter volume, and it contains a name reaction coauthored by the inventor. Of the 261 chapters published thus far, only seven have been of sufficient impact to appear as single-chapter volumes. The single chapter in this volume entitled The Krapcho Dealkoxycarbonylation Reaction of Esters with a-Electron-Withdrawing Substituents has been coauthored by A. Paul Krapcho together with Organic Reactions'' long-time contributor Engelbert Ciganek. The Krapcho Decarboxylation, as it is known in common parlance, is an extraordinarily useful alternative to the classical hydrolysis-decarboxylation of esters bearing a-electron-withdrawing substituents. This process replaces the strongly basic or acidic conditions normally required for ester saponification with the neutral cleavage of the ester group by a BAC2 mechaniTable of Contents1 THE KRAPCHO DEALKOXYCARBONYLATION REACTION OF ESTERS WITH α-ELECTRON-WITHDRAWING SUBSTITUENTS A Paul Krapcho and Engelbert Ciganek 1 CUMULATIVE CHAPTER TITLES BY VOLUME 537 AUTHOR INDEX, VOLUMES 1–81 553 CHAPTER AND TOPIC INDEX, VOLUMES 1–81 559

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Book SynopsisVolume 82 describe reactions that involve one of the most common transformations in organic chemistry, namely, the pairwise combination of double bonded functional groups. The importance of this enormous family of reactions is a reflection of the spectacular diversity of precursors and products that can arise from appropriate modulation of reactivity of the partners and especially selection of reagents that dictate the outcome. The first chapter authored by Takeshi Takeda and Akira Tsubouchi describes the combination of carbonyl compounds in the presence of highly reactive, low valent titanium reagents in the classic McMurry reaction. The second chapter concerns the chemistry of highly-reactive, double-bonded functional groups, namely ketenes.Table of Contents1. THE McMURRY COUPLING AND RELATED REACTIONS Takeshi Takeda and Akira Tsubouchi 1 2. CATALYTIC ASYMMETRIC KETENE [2+ 2] AND [4+ 2] CYCLOADDITIONS Scott G. Nelson, Robert D. Dura, and Timothy J. Peelen 471 CUMULATIVE CHAPTER TITLES BY VOLUME 623 AUTHOR INDEX, VOLUMES 1–82 639 CHAPTER AND TOPIC INDEX, VOLUMES 1–82 645

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Book SynopsisWith a focus on case studies of R&D programs in a variety of disease areas, the book highlights fundamental productivity issues the pharmaceutical industry has been facing and explores potential ways of improving research effectiveness and efficiency.Trade Review"Innovative drug discovery can only be partially guided by knowledge from known chemical and pharmacological space, so a level of attrition is therefore inevitable. This refreshingly readable book provides an engaging combination of background historical and current reasons for attrition, combined with a panorama of some of the possible ways to covert “attrition” into the informed risk-taking necessary for innovative drug discovery. The book is very logically presented across the phases of drug discovery out across the technologies an across the phases of drug discovery and thus builds in depth reference source especially for those entering the challenging environment of drug discovery. As the authors point out, converting molecules into drugs remains difficult and engaging in more projects as a way to ensure a minimal level of success is not sustainable, so challenging and understanding better the reasons for attrition are of fundamental importance. The reasons for attrition change over time as some factors, notably AMDE and PK are better understood. But an inability to accurately predict still hampers the industry. This book makes a very useful reference source by highlighting where progress is being made, for example, the AstraZeneca 5Rs approach or the translational data analysis by Pfizer showing three parameters which correlate combined confidence in pharmacology an exposure with confidence in Phase II success. The book then nicely moves the reader on from the improvements in Phase II attrition by asking the critical question, “Why do drugs fail in Phase III if efficacy failures in Phase II are being better managed?” One of the advantages of this book is that it not only provides a well written background review, but that it combines this with examples of where progress it still needed, something of particular importance as regulators increasingly place emphasis on safety profiles. Although the book does make some comments to other modalities, it focuses on small molecule drug discovery, for which the authors take the reader through all stages of drug discovery form target identification to post-marketing attrition with extensive use of informative case studies. These case studies are used to highlight where attrition has been reduced, where improvements are still needed, and for preclinical research in particular where attrition isn’t necessarily bad, but rather a consequence of innovative drug discovery, that is best managed in a structured approach where knowledge can be transferred between projects. As the pharmaceutical industry moves to a more fragmented but networked environment changes in the ways in which knowledge is acquired and transferred between companies will significantly change the ways in which attrition is confronted. This book is therefore an excellent source material that will be of great value to all those embarking in drug discovery in smaller more agile companies. As evidenced in Chapter 2, preclinical research has made significant inroads in managing attrition with structured approaches to ADME profiling and PK/PD modelling. This is picked up and integrated into more detailed discussion later in Chapters 7–10, covering reasons for attrition associated with the various technologies employed in preclinical research. Whilst attrition in preclinical research can be mitigated and to varying extents managed, attrition in clinical studies represent failure of a project or mechanism. Clinical and post-marketing failures continue to limit the overall efficiency of the drug discovery industry. The reasons are many and starting in chapter 3 with Phase I this book systematically reviews the factors influencing attrition in each phase, combined with examples of how some may be reduced. Attrition due to PK and tolerability issues remain the main causes of Phase I attrition, although PK attrition can be attenuated by preclinical in vitro CYP profiling combined with in vivo PK studies. Phase I oncology studies are more susceptible to tolerability problems and in general tolerability issues are a common reason for termination of dose escalation studies across disease areas. The chapter finishes with an interesting discussion on the addition of Target Occupancy readouts in Phase I studies for a range of different target classes. Determining the Target Occupancy required for efficacy significantly improves the probability of a success in subsequent Phase II studies. In the following Chapter, the discussion moves to attrition in Phase II/III studies with a detailed series of well-chosen case studies that highlight that despite improving Phase II success rates, lack of efficacy in some cases compounded by addition toxicological issues remains the main reason for Phase II/III failures. Failure is evenly spread across small molecules, antibodies, and biologics, though some disease areas such as Alzheimer’s disease are more difficult. Well-selected case histories are also used to highlight post-marketing attrition arising from both on- and off-target pharmacologies, where unacceptable benefit– risk scenarios have led to drugs being removed from the market or subject to restricting label restrictions. And as highlighted in Chapter 5 some off-target side effects are only revealed in large (postmarketing) populations which show highlight second target or other side effects. Whilst not perhaps directly as source of attrition, changes in the regulatory environment are presented in Chapter 6 as they have a significant retroactive effect on drug discovery. For example, no project today would be progressed without extensive studies on liability for drug-induced QTc prolongation. Drug withdrawals due to safety are thankfully relatively rare, nevertheless FA and EMA guidance impact significantly on introducing additional parameters in pre-clinical and clinical research that need to be effectively controlled to avoid attrition. Chapter 9 contrasts the different attrition scenarios contained in phenotypic screening and target-based drug discovery projects, using key case studies from anti-infective and CNS projects. The values of each approach and the associated potential attrition factors, such as; complex SAR in phenotypic screening or the disconnection from pharmacological relevance in target-based approaches are compared. Attrition is also affected in each approach by technological factors and implications for data-driven compound optimization and translation into clinical studies. As screening technologies advance the distinction between the two approaches becomes less clear, and for now the combination of both approaches coupled with in silico modelling appears to best method for project progression and mitigation of downstream attrition. As discussed in Chapter 10 of the book, data integration and interpretation via in silico modelling has significantly helped reduce pre-clinical attrition. ADME and toxicity profiling in particular have benefitted from ability to predict compound properties via iterative cycles of in silico modelling. Indeed, knowledge sharing of compound data and properties either by public databases or industry-academic collaborations has proven an effective route to help further reduce attrition. The book closes with two chapters looking to the future and to emerging new approaches to tackle attrition rates that are emerging from pre-competitive collaborative research and new business models and above all the continued need for highly motivated knowledge seeking researchers that make the drug discovery business successful. As highlighted in the conclusion, “if there were no attrition, it would not be research”. Attrition in drug discovery will always be a factor as new targets and new mechanisms are investigated. Attrition is a necessary element of innovation, and through constant improvements in our understanding of the causes of attrition continued reduction of failures due to lack of efficacy and in particular safety issues can be expected."Prof. Roberto Pellicciari, TES Pharma, Perugia (ChemMedChem, July 2017)Table of ContentsContributors xiiiIntroduction 1Alexander Alex C. John Harris and Dennis A. SmithReferences 41 Attrition in Drug Discovery and Development 5Scott Boyer Clive Brealey and Andrew M. Davis1.1 “The Graph” 51.2 The Sources of Attrition 71.3 Phase II Attrition 91.3.1 Target Engagement 111.3.2 Clinical Trial Design 111.4 Phase III Attrition 121.4.1 Safety Attrition in Phase III 141.5 Regulation and Attrition 171.6 Attrition in Phase IV 191.7 First in Class Best in Class and the Role of the Payer 321.8 Portfolio Attrition 341.9 “Avoiding” Attrition 361.9.1 Drug Combinations and New Formulations 361.9.2 Biologics versus Small Molecules 371.9.3 Small-Molecule Compound Quality 381.10 Good Attrition versus Bad Attrition 391.11 Summary 40References 422 Compound Attrition at the Preclinical Phase 46Cornelis E.C.A. Hop2.1 Introduction: Attrition in Drug Discovery and Development 462.2 Target Identification HTS and Lead Optimization 502.3 Resurgence of Covalent Inhibitors 552.4 In Silico Models to Enhance Lead Optimization 562.5 Structure-Based and Property-Based Compound Design in Lead Optimization 592.5.1 Risks Associated with Operating in Nondrug-Like Space 622.6 Attrition Due to ADME Reasons 642.6.1 Metabolism Bioactivation and Attrition 682.6.2 PK/PD Modeling in Drug Discovery to Reduce Attrition 692.6.3 Human PK Prediction Uncertainties 702.7 Attrition Due to Toxicity Reasons 722.8 Corporate Culture and Nonscientific Reasons for Attrition 752.9 Summary 76References 763 Attrition in Phase I 83Dennis A. Smith and Thomas A. Baillie3.1 Introduction 833.2 Attrition in Phase I Studies and Paucity of Published Information 843.3 Drug Attrition in not FIH Phase I Studies 853.4 Attrition in FIH Studies Due to PK 863.4.1 Attrition due to Pharmacogenetic Factors 883.5 Attenuation of PK failure 903.5.1 Preclinical Methods (In Vivo) 903.5.2 Preclinical Methods (In Vitro) 913.5.3 Phase 0 Microdose Studies in Humans 923.5.4 Responding to Unfavorable PK Characteristics 943.6 Phase I Oncology Studies 953.7 Toleration and Attrition in Phase I Studies 973.7.1 Improving the Hepatic Toleration of Compounds 983.7.2 Rare Severe Toxicity in Phase I Studies 983.8 Target Occupancy and Go/No]Go Decisions to Phase II Start 993.9 Conclusions 102References 1024 Compound Attrition in Phase II/III 106Alexander Alex C. John Harris Wilma W. Keighley and Dennis A. Smith4.1 Introduction 1064.2 Attrition Rates: How Have they Changed? 1074.3 Why do Drugs Fail in Phase II/III? Lack of Efficacy or Marginal Efficacy Leading to Likely Commercial Failure 1084.4 Toxicity 1114.5 Organizational Culture 1124.6 Case Studies for Phase II/III Attrition 1124.6.1 Torcetrapib 1124.6.2 Dalcetrapib 1134.6.3 Onartuzumab 1144.6.4 Bapineuzumab 1154.6.5 Gantenerumab 1154.6.6 Solanezumab 1164.6.7 Pomaglumetad Methionil (LY]2140023) 1164.6.8 Dimebon (Latrepirdine) 1174.6.9 BMS]986094 1174.6.10 TC]5214 (S]Mecamylamine) 1184.6.11 Olaparib 1184.6.12 Tenidap 1194.6.13 NNC0109]0012 (RA) 1204.6.14 Omapatrilat 1204.6.15 Ximelagatran 1214.7 Summary and Conclusions 122References 1235 Postmarketing Attrition 128Dennis A. Smith5.1 Introduction 1285.2 On-Target Pharmacology-Flawed Mechanism 1305.2.1 Alosetron 1305.2.2 Cerivastatin 1305.2.3 Tegaserod 1335.3 Off-Target Pharmacology Known Receptor: An Issue of Selectivity 1355.3.1 Fenfluramine and Dexfenfluramine 1355.3.2 Rapacuronium 1365.3.3 Astemizole Cisapride Grepafloxacin and Thioridazine 1385.4 Off-Target Pharmacology Unknown Receptor: Idiosyncratic Toxicology 1425.4.1 Benoxaprofen 1425.4.2 Bromfenac 1425.4.3 Nomifensine 1435.4.4 Pemoline 1445.4.5 Remoxipride 1445.4.6 Temafloxacin 1455.4.7 Tienilic acid 1455.4.8 Troglitazone 1465.4.9 Tolcapone 1465.4.10 Trovafloxacin 1475.4.11 Valdecoxib 1485.4.12 Zomepirac 1485.5 Conclusions 150References 1516 Influence of the Regulatory Environment on Attrition 158Robert T. Clay6.1 Introduction 1586.1.1 How the Regulatory Environment has Changed Over the Last Two Decades 1596.1.2 Past and Current Regulatory Attitude to Risk Analysis and Risk Management 1616.2 Discussion 1626.2.1 What Stops Market Approval? 1626.2.2 Impact of Black Box Warnings 1666.2.3 Importance and Impact of Pharmacovigilance 1676.2.4 Prospects of Market Withdrawals for New Drugs 1686.2.5 What are the Challenges for the Industry Given the Current Regulatory Environment? 1736.2.6 Future Challenges for Both Regulators and the Pharmaceutical Industry 1746.3 Conclusion 175References 1767 Experimental Screening Strategies to Reduce Attrition Risk 180Marie-Claire Peakman Matthew Troutman Rosalia Gonzales and Anne Schmidt7.1 Introduction 1807.2 Screening Strategies in Hit Identification 1837.2.1 Screening Strategies and Biology Space 1837.2.2 Screening Strategies and Chemical Space 1877.2.3 High-Throughput Screening Technologies 1917.2.4 Future Directions for High-Throughput Screening 1947.3 Screening Strategies in Hit Validation and Lead Optimization 1947.4 Screening Strategies for Optimizing PK and Safety 1977.4.1 High-Throughput Optimization of PK/ADME Profiles 1987.4.2 Early Safety Profiling 2027.4.3 Future Directions for ADME and Safety in Lead Optimization 2047.5 Summary 205References 2068 Medicinal Chemistry Strategies to Prevent Compound Attrition 215J. Richard Morphy8.1 Introduction 2158.2 Picking the Right Target 2168.3 Finding Starting Compounds 2168.4 Compound Optimization 2188.4.1 Drug-Like Compounds 2188.4.2 Structure-Based Drug Design 2198.4.3 The Thermodynamics and Kinetics of Compound Optimization 2208.4.4 PK 2208.4.5 Toxicity 2228.5 Summary 225References 2269 Influence of Phenotypic and Target]Based Screening Strategies on Compound Attrition and Project Choice 229Andrew Bell Wolfgang Fecke and Christine Williams9.1 Drug Discovery Approaches: A Historical Perspective 2299.1.1 Phenotypic Screening 2299.1.2 Target-Based Screening 2309.1.3 Recent Changes in Drug Discovery Approaches 2319.2 Current Phenotypic Screens 2339.2.1 Definition of Phenotypic Screening 2339.2.2 Recent Anti-infective Projects 2339.2.3 Recent CNS Projects 2359.3 Current Targeted Screening 2379.3.1 Definition of Targeted Screening 2379.3.2 Recent Anti-infective Projects 2379.3.3 Recent CNS Projects 2399.4 Potential Attrition Factors 2419.4.1 Technical Doability and Hit Identification 2419.4.2 Compound SAR and Properties 2469.4.3 Safety 2489.4.4 Translation to the Clinic 2509.5 Summary and Future Directions 2529.5.1 Summary of Impact of Current Approaches 2529.5.2 Future Directions 2549.5.3 Conclusion 255References 25510 In Silico Approaches to Address Compound Attrition 264Peter Gedeck Christian Kramer and Richard Lewis10.1 In Silico Models Help to Alleviate the Process of Finding Both Safe and Efficacious Drugs 26410.2 Use of In Silico Approaches to Reduce Attrition Risk at the Discovery Stage 26510.3 Ligand-Based and Structure-Based Models 26510.4 Data Quality 26810.5 Predicting Model Errors 27010.6 Molecular Properties and their Impact on Attrition 27210.7 Modeling of ADME Properties and their Impact of Reducing Attrition in the Last Two Decades 27510.8 Approaches to Modeling of Tox 27610.9 Modeling PK and PD and Dose Prediction 27610.10 Novel In Silico Approaches to Reduce Attrition Risk 27810.11 Conclusions 280References 28011 Current and Future Strategies for Improving Drug Discovery Efficiency 287Peter Mbugua Njogu and Kelly Chibale11.1 General Introduction 28711.2 Scope 28811.3 Neglected Diseases 28911.3.1 Introduction 28911.3.2 Control of NTDs 29011.3.3 Drug Discovery Potential of Neglected Diseases 29011.4 Precompetitive Drug Discovery 29211.4.1 Introduction 29211.4.2 Virtual Discovery Organizations 29311.4.3 Collaborations with Academic Laboratories 29511.4.4 CoE and Incubators 29611.4.5 Screening Data and Compound File Sharing 29711.5 Exploitation of Genomics 29711.5.1 Introduction 29711.5.2 Target Identification and Validation 29811.5.3 Target-Based Drug Discovery 29811.5.4 Phenotypic Whole-Cell Screening 30111.5.5 Individualized Therapy and Therapies for Special Patient Populations 30211.6 Outsourcing Strategies 30411.6.1 Introduction 30411.6.2 Research Contracting in Drug Discovery 30511.7 Multitarget Drug Design and Discovery 30511.7.1 Introduction 30511.7.2 Rationale for Multitargeted Drugs 30611.7.3 Designed Multitarget Compounds for Neglected Diseases 30711.8 Drug Repositioning and Repurposing 31511.8.1 Introduction 31511.8.2 Cell Biology Approach 31711.8.3 Exploitation of Genome Information 31811.8.4 Compound Screening Studies 31811.8.5 Exploitation of Coinfection Drug Efficacy 31811.8.6 In Silico Computational Technologies 31911.9 Future Outlook 319References 31912 Impact of Investment Strategies Organizational Structure and Corporate Environment on Attrition and Future Investment Strategies to Reduce Attrition 329Geoff Lawton12.1 Attrition 32912.2 Costs 33112.2.1 The Costs of Creating a New Medicine 33112.2.2 The Costs of Not Creating a New Medicine 33212.3 Investment Strategies 33412.3.1 RoI 33412.3.2 Investment in a Portfolio of R&D Projects 33512.3.3 Asset-Centered Investment 33512.3.4 Sources of Funds 33612.4 Business Models 33712.4.1 FIPCO 33712.4.2 Fully Integrated Pharmaceutical Network (FIPNET) 33812.4.3 Venture-Funded Biotech 33912.4.4 Fee-for-Service CRO 33912.4.5 Hybrids 33912.4.6 Academic Institute 34012.4.7 Social Enterprise 34112.5 Portfolio Management 34112.5.1 Portfolio Construction 34112.5.2 Project Progression 34312.5.3 The Risk Transition Point 34312.6 People 34412.6.1 Motivation 34412.6.2 Culture and Leadership 34412.6.3 Sustainability 34412.7 Future 34512.7.1 Business Structures 34512.7.2 Skilled Practitioners 34712.7.3 Partnerships 34812.7.4 A Personal View of the Future 349References 351Index 353

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Book SynopsisProvides a single-source reference for readers interested in the development of analytical methods for analyzing non-antimicrobial veterinary drug residues in food Provides a comprehensive set of information in the area of consumer food safety and international trade Covers general issues related to analytical quality control and quality assurance, measurement uncertainty, screening and confirmatory methods Details many techniques including nanotechnology and aptamer based assays covering current and potential applications for non-antimicrobial veterinary drugs Provides guidance for analysis of banned drugs including natural and synthetic steroids, Resorcylic acid lactones, and Beta-agonists Table of ContentsPreface xix List of Contributors xxi About the Editors xxv 1 Basic Considerations for the Analyst for Veterinary Drug Residue Analysis in Animal Tissues 1James D.MacNeil and Jack F. Kay 1.1 Introduction 1 1.2 Pharmacokinetics 1 1.3 Metabolism and Distribution 3 1.4 Choice of Analytical Method 5 1.5 Importance of Regulatory Limits 7 1.6 International Obligations for Regulatory Analytical Laboratories 13 1.7 Conclusions 21 2 Emerging Techniques in Sample Extraction and Rapid Analysis 27Wendy C. Andersen, Sherri B. Turnipseed, and Jack J. Lohne 2.1 Introduction 27 2.2 Sample Extraction 28 2.3 Extract Clean-up with Solid-Phase Sorbents 34 2.4 Micro-extraction Techniques for Solvent and Sorbent Extraction 47 2.5 Emerging Techniques in Liquid Chromatography 54 2.6 Direct Mass Spectrometry Analysis of Sample Extracts 57 2.7 Ion Mobility Spectrometry 66 2.8 Conclusions 67 3 Capabilities and Limitations of High-Resolution Mass Spectrometry (HRMS): time-of-flight and Orbitrap 93Anton Kaufmann and Phil Teale 3.1 Available Technology 93 3.2 Capabilities and Limitations of the Technology as Compared to LC-MS/MS (Tandem Quadrupole Mass Spectrometer) 104 3.3 Analytical Methods for Veterinary Drug Residues 112 3.4 Doping Control 121 3.5 Accurate Mass MS in Research and Metabolism Studies 124 3.6 Designer Drugs and Generic Detection Strategies 125 3.7 The Future of Accurate Mass Spectrometry in Residue Analysis 129 4 Hormones and β-Agonists 141Leendert A. van Ginkel, Toine Bovee, Marco H. Blokland, Saskia S. Sterk, Nathalie G.E. Smits, Jelka Pleadin and Ana Vulíc 4.1 Introduction 141 4.2 Advances in Classical Analysis of Exogenous Synthetic Hormones 143 4.3 Bio-Based Screening Methods for Steroid Hormones, β-Agonists, and Growth Hormones 161 4.4 Natural Hormones 180 4.5 Control for Synthetic β-Agonists: Screening and Confirmatory Methods 199 5 Analysis of Anthelmintic and Anticoccidial Drug Residues in Animal-Derived Foods 245Sarah Tuck, Ambrose Furey and Martin Danaher 5.1 Introduction 245 5.2 Chemistry and Mode of Action 246 5.3 Legislation 258 5.4 Sample Preparation Protocols for Anti-parasitic Agents in Food Matrices 264 5.5 LC-MS and GC-MS Detection of Anti-parasitic Agents in Food 275 5.6 Conclusions 292 6 Sedatives and Tranquilizers 311Vesna Cerkvenik Flajs and James D. MacNeil 6.1 Introduction 311 6.2 Classification and Representative Compounds 312 6.3 Use of Sedatives and Tranquilizers to Prevent Stress Syndrome during the Transport of Pigs to Slaughter 312 6.4 Sedatives and Tranquilizers with an Approved Veterinary Use in Food-Producing Animals 314 6.5 Sedatives and Tranquilizers without an Approved Veterinary Use in Food-Producing Animals 325 6.6 Cocktails 335 6.7 Issues of Environmental Contamination 335 6.8 Maximum Residue Limits (MRLs) 336 6.9 Systematic Veterinary Control over Residues and Surveillance Studies 336 6.10 Analyte Stability 339 6.11 Analytical Methods for Determination of Residues 340 6.12 Performance and Validation of the Analytical Methods 361 7 The Use of Pyrethroids, Carbamates, Organophosphates, and Other Pesticides in Veterinary Medicine 383Christine Akre 7.1 Introduction 383 7.2 Veterinary Drug Properties, Structures, and Regulation 386 7.3 Toxicology, Pharmacokinetics, and Metabolism 399 7.4 Analytical Methods 403 7.5 Conclusion 414 8 Non-steroidal Anti-inflammatory Drugs 427Joe O. Boison, Fernando J. Ramos and Alan Chicoine 8.1 Introduction: What Are Pain Killers (Analgesics) and NSAIDs? 427 8.2 Veterinary Drug Properties, Structures, and Regulation 441 8.3 Pharmacokinetics/Metabolism 442 8.4 Acceptable Daily Intake (ADI) 444 8.5 Maximum Residue Limits/Tolerances 445 8.6 Analysis of NSAID Residues in Food 448 8.7 Literature Reviews of Analytical Methods for NSAIDs in Biological Samples 474 8.8 New Developments in NSAIDs 475 8.9 Conclusion 476 9 Certain Dyes as Pharmacologically Active Substances in Fish Farming and Other Aquaculture Products 497Eric Verdon and Wendy C. Andersen 9.1 Introduction 497 9.2 Therapeutic Applications and Chemistry of Certain Dyes Used in Fish Farming 500 9.3 Toxicological Issues 506 9.4 Regulatory Issues 509 9.5 Analytical Methods for Residue Control 511 9.6 Recent Trading Issues with Dye Alerts 526 9.7 Conclusions 531 10 Method Validation and Quality Assurance/Quality Control Approaches for Multi-residue Methods 549Andrew Cannavan, Jack F. Kay and Zora Jandríc 10.1 Introduction 549 10.2 Sources of Guidance on Method Validation 550 10.3 Practical Considerations 557 10.4 Examples of Validation Protocols for MRMs 561 10.5 Quality Assurance/Quality Control 565 10.6 Conclusion 569 Index 575

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Book SynopsisWith the global population projected to reach 9 billion by the year 2050, the need for nations to secure food supplies for their populations has never been more pressing. Finding better supply chain solutions is an essential part of achieving a secure and sustainable diet for a rapidly increasing population.Trade Review“It will be of particular interest to food policy leaders, commercial managers in the food industry, researchers and students seeking a better understanding of a rapidly evolving topic.” (South African Food Science and Technology Magazine, 1 August 2015) "This book represents an excellent study for postgraduate and doctoral students of business who wish to discover more about the food system and wider sustainability debate. It also provides an informed, clear and understandable guide for anyone who is interested in the security of resources for businesses" Dr Murray Clark, Head of PhD education at Sheffield Business School "The folio of case studies and evidence presented in this book draws on the author's experiences of working with the agricultural and food industries. He directs the reader to make conclusions on many of the security challenges facing us. The debate he establishes in the book is not circular, directing the reader to provide solutions, it is a must read for anyone who wants to understand and contribute to the food security debate" Alan Marson, Managing Director, New Food Innovation Ltd, UKTable of ContentsAbout the Author xiii Preface xv Introduction xix 1 The Basis for Food Security 1 1.1 Defining What Food Security Is and How Food Supply Chains Can Deliver It 1 1.2 The Convergence of Food Security Research, Economics, and Policy 6 1.3 The Millennium Development Goals (MDGs) 8 1.4 Measuring Hunger in a Changing World to Establish Security 11 1.5 The Undernutrition and Overnutrition Gap 13 1.6 The Supply Chain and Nutrition Gaps 15 1.7 The Relationship between Food Security and Biology 18 1.8 The Relationship between Food Security and Biotechnology 26 1.9 Genetic Diversity of Agricultural Crops and Livestock 28 1.10 Trade Agreements and the Development of Agricultural Supply 30 References 31 2 Understanding Food Supply Chains 39 2.1 Current Methods of Assessing Food Supply Chain Efficiencies That Enable Food Security Projections 39 2.2 How Population Growth and Limiting Factors Defi ne Demand and Food Security 40 2.3 Global Population Estimates and Projections 42 2.4 Consumption and Population Growth: Demonstrating the Impact of Dietary Changes and Transitions 44 2.5 Optimising Nutrition across Supply Chains Is the Focus of the Second Green Revolution 47 2.6 The Emergence of Sustainable Farming Reconnecting Supply Chains: A Case Study of the Establishment of the Landcare Movement in Australia 49 2.7 The Long-Term Field Experiments at Rothamsted and Their Power of Demonstrating Good Nutrient Balance in Agriculture Has Been Crucial to the Development of Sustainable Food Supply 50 2.8 Long-Term Field Experiments Hold Critical Data That Provide OurUnderstanding of Nutrient Flows in Farming Systems So That Sustainable Food Supply Chains Are Developed 52 2.9 The Sustainable Production of Livestock and Long-Term Data 55 2.10 The Historical Proof of the Value of Agricultural Innovations in Providing Food Security 56 2.11 The Relationship between Field Trials, Investments, and Innovation 61 References 62 3 The Scientific Basis for Food Security 69 3.1 The Supply of Essential Plant Nutrients 69 3.2 Plant Nutrients and Phytonutrients in the Food Supply Chain: Establishing a Nutritional Understanding Using Human Trials 73 3.3 Biomass, the Base of the Supply Chain 77 3.4 The Interception of Light by Crop Canopies: How the Molecular Scale Impacts on Food Supply Chain Efficiency 79 3.5 The Requirement for Breeding New Crop Varieties and Selecting for Increased Sink Capacity of Crops 83 3.6 Photosynthetic Metabolism, the Biochemical Driver of Production 84 3.7 Environmental Stress Events and Their Impacts on Food Supply 86 3.8 The Principles of Integrated Management across the Food Chain: A Food Supply Chain Perspective 90 3.9 The Modern Agricultural System, the Dietary Interface, and Food Supply 91 References 93 4 The Sociological Basis for Food Security 97 4.1 Challenges and Solutions 97 4.2 Free Trade Transitions into Sustainability 101 4.3 Increasing Food Supplies Have Been a Major Achievement since 1975, but There Is Increased Resource Nationalism Evident by the Emergence of ‘National Interests in a Shrinking World’ 102 4.4 A Demonstration of Energy Balance and LCA for Sugar Production in Europe 110 4.5 Carbon Footprinting for Food Manufacturers Begins to Offer a Sustainability Reporting Framework 117 4.6 What Can We Do with Sustainability Assessments of Food Products? Using Carbon Footprint Data in Supply Chain Management 122 4.7 The Interactions between Affordability, Accessibility, and Food Security 124 4.8 Retail, Distribution, and Wholesale 131 4.9 Developing Diets for Improved Sustainability and Health Criteria 142 References 147 5 Challenges and Solutions 153 5.1 The Food System Challenge of This Century: Is a Sustainable Diet Now Defined? 153 5.2 Supply Chain Challenges: Integrating the LCA Approaches in Agriculture, Manufacturing, and Retail 159 5.3 Visualising the Data from the Food System Using GIS-LCA 164 5.4 Technology Enablers and Opportunities 167 References 172 6 The Future and Our Conclusion 177 6.1 The Future Food System 177 6.2 Our Conclusion 186 References 189 Index 191

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Book SynopsisThis book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications.Table of ContentsList of Contributors xiii Preface xvii Editor’s biography xix 1 Computational Pharmaceutical Solid‐State Chemistry: An Introduction 1Yuriy A. Abramov 1.1 Introduction 1 1.2 Pharmaceutical Solid‐State Landscape 2 1.2.1 Some Definitions 2 1.2.2 Impact of Solid‐State Form on API and Product Properties 4 1.2.3 Challenges of Pharmaceutical Industry Related to Solid Form Selection 6 1.3 Pharmaceutical Computational Solid‐State Chemistry 8 1.4 Conclusions 9 Acknowledgment 10 References 10 2 Navigating the Solid Form Landscape with Structural Informatics 15Peter T. A. Galek, Elna Pidcock, Peter A. Wood, Neil Feeder, and Frank H. Allen 2.1 Introduction 15 2.2 The CSD System 17 2.3 Hydrogen‐Bond Propensity: Theory and Applications to Polymorphism 18 2.3.1 Methodology 18 2.3.2 Case Study 1: Ritonavir 19 2.4 Hydrogen‐Bond Landscapes: Developing the Propensity Approach 21 2.4.1 Methodology 21 2.4.2 Case Study 2: Metastable versus Stable Form of Piroxicam 22 2.4.3 Case Study 3: Exploring the Likely Hydrogen‐Bond Landscape of Axitinib (Inlyta®) 25 2.5 Informatics‐Based Cocrystal Screening 25 2.5.1 Methodology 25 2.5.2 Case Study 4: Paracetamol 26 2.5.3 Case Study 5: AMG 517 – Sorbic Acid Cocrystal 29 2.6 Conclusions and Outlook 32 References 33 3 Theoretical Hydrogen‐Bonding Analysis for Assessment of Physical Stability of Pharmaceutical Solid Forms 37Yuriy A. Abramov 3.1 Introduction 37 3.2 Experimental Scales of H‐Bonding Basicity and Acidity 39 3.2.1 In Solution Phase 39 3.2.2 In Solid‐State Phase 40 3.3 Theoretical Study of H‐Bonding Strength in Solution and in Solid State 40 3.3.1 Supermolecular Approach 41 3.3.2 Descriptor‐Based Approaches 41 3.3.3 Solid‐State H‐bonding Strength 42 3.4 Application to Solid Form Selection 47 3.4.1 Examples of Theoretical H‐Bonding Analysis to Support Solid Form Selection 48 3.4.2 Consideration of Limitations of Hydrogen‐Bonding Propensity Approach 50 3.5 Conclusion 52 Acknowledgment 53 References 53 4 Improving Force Field Parameters for Small‐Molecule Conformation Generation 57Dmitry Lupyan, Yuriy A. Abramov, and Woody Sherman 4.1 Introduction 57 4.2 Methods 62 4.3 Results and Discussion 66 4.3.1 Close S⋯O Interactions 66 4.3.2 Halogen X⋯O Interactions 75 4.3.3 Generalization of the Approach to Other Interactions 77 4.3.4 An Improved OPLS Force Field (OPLS2) 80 4.4 Conclusion 81 References 82 5 Advances in Crystal Structure Prediction and Applications to Pharmaceutical Materials 87Graeme M. Day 5.1 Introduction 87 5.1.1 Motivation 88 5.2 Crystal Structure Prediction Methodologies 89 5.2.1 Molecular Geometry 89 5.2.2 Crystal Structure Searching 99 5.2.3 Structure Ranking 102 5.3 Applications of Crystal Structure Prediction 105 5.3.1 Crystal Structure Determination 106 5.3.2 Solid Form Screening 108 5.4 Summary 110 References 110 6 Integrating Computational Materials Science Tools in Form and Formulation Design 117Joseph F. Krzyzaniak, Paul A. Meenan, Cheryl L. Doherty, Klimentina Pencheva, Suman Luthra, and Aurora Cruz‐Cabeza 6.1 Introduction 117 6.2 From Molecule to Crystal Structure 119 6.2.1 Single Crystal Structure 120 6.2.2 Structural Analysis 120 6.2.3 Molecular Packing and HB Geometry Analyses 122 6.2.4 Full Interaction Maps 123 6.2.5 Crystal Structure Prediction 124 6.3 From Crystals to Particles 131 6.4 From Particles to Dosage Forms 134 6.4.1 Structural Investigation of Crystal Surfaces and Structure Dehydration 137 6.4.2 Structural Investigations of Crystal Surfaces and Chemical Stability 139 6.5 Conclusion 141 Acknowledgments 142 References 142 7 Current Computational Approaches at Astrazeneca for Solid‐State and Property Predictions 145Sten O. Nilsson Lill, Staffan Schantz, Viktor Broo, and Anders Broo 7.1 Introduction 145 7.2 Polymorphism 146 7.3 Conformer Search 157 7.4 Molecular Perturbations to Achieve Solubility for GPR119 Ligands 158 7.5 Solid‐State Nuclear Magnetic Resonance and Azd8329 Case Study 163 7.6 CCDC Tools 168 7.7 Tautomerism 169 7.8 Conclusions 170 Acknowledgments 170 References 170 8 Synthonic Engineering: From Molecular and Crystallographic Structure to the Rational Design of Pharmaceutical Solid Dosage Forms 175 Kevin J. Roberts, Robert B. Hammond, Vasuki Ramachandran, and Robert Docherty 8.1 Introduction 175 8.2 The Crystal 177 8.2.1 Crystallography 177 8.2.2 Crystal Chemistry and Crystal Packing of Drug Molecules 179 8.2.3 Deconstructing the Supra‐Molecular Interactions in Bulk – Intrinsic Synthons 181 8.3 Morphology and Surface Structure 185 8.3.1 Nucleation and the Crystal Growth Process 185 8.3.2 Particle Morphology and Surface Structure 186 8.3.3 Crystal Morphology Prediction 188 8.3.4 Deconstructing the Supra‐Molecular Interactions at Surfaces – Extrinsic Synthons 190 8.3.5 Grid Searching – Probing Inter‐molecular Interactions at Surfaces and Environments 190 8.4 The Crystallisation Perspective 191 8.4.1 Nucleation, Surface Energies and Directed Polymorphism 191 8.4.2 The Impact of Solvent on Morphology 194 8.4.3 The Impact of Impurities on Morphology 196 8.5 The Drug Product Perspective 197 8.5.1 Excipient Compatibility 197 8.5.2 Inhaled Drug Delivery Design 199 8.5.3 Mechanical Properties 201 8.5.4 Dissolution 203 8.6 Summary and Future Outlook: Synthonic Engineering Particle Passport and the Future of the Drug Product Design 205 Acknowledgements 207 References 207 9 New Developments in Prediction of Solid‐State Solubility and Cocrystallization Using COSMO‐RS Theory 211Christoph Loschen and Andreas Klamt 9.1 Introduction 211 9.2 COSMO‐RS 212 9.3 Prediction of Drug Solubility Using COSMO‐RS 215 9.4 Solubility Prediction with Multiple Reference Solvents 218 9.5 Melting Point and Fusion Enthalpy QSPR Models 221 9.6 Cocrystal Screening 225 9.7 Solvate Formation 229 9.8 Summary 231 References 231 10 Modeling and Prediction of Solid Solubility by Ge Models 235Larissa P. Cunico, Anjan K. Tula, Roberta Ceriani, and Rafiqul Gani 10.1 Introduction 235 10.2 Framework 236 10.2.1 Thermodynamic Basis 238 10.2.2 The Necessary Property‐Related Information for Solid Solubility Prediction and the Developed Databases 238 10.2.3 SLE Thermodynamic Consistency Tests 241 10.2.4 SolventPro 252 10.3 Conclusion 259 References 260 11 Molecular Simulation Methods to Compute Intrinsic Aqueous Solubility of Crystalline Drug‐Like Molecules 263David S. Palmer and Maxim V. Fedorov 11.1 Introduction 263 11.2 Definitions of Solubility 264 11.3 Solubility and Thermodynamics 264 11.3.1 Solubility and Free Energy of Solution 264 11.3.2 Computation of Solubility from the Thermodynamic Cycle of Solid to Supercooled Liquid to Aqueous Solution 265 11.3.3 Computation of Solubility from the Thermodynamic Cycle of Solid to Gas Phase to Aqueous Solution 267 11.4 Calculation of ΔGhyd 269 11.4.1 Implicit Continuum Solvent Models 270 11.4.2 Explicit Solvent Models: Atomistic Simulations 270 11.4.3 Explicit Solvent Models: Molecular Theories of Liquids 271 11.5 Calculation of ΔGsub 275 11.5.1 Crystal Polymorphism 275 11.5.2 Crystal Structure Prediction 275 11.5.3 Calculation of ΔGsub 276 11.5.4 Calculation of ΔHsub 276 11.5.5 Calculation of ΔSsub 277 11.5.6 Other Methods to Compute ΔGsub 278 11.6 Experimental Data 279 11.7 Conclusion and Future Outlook 280 Acknowledgments 280 References 280 12 Calculation of NMR Tensors: Application to Small‐Molecule Pharmaceutical Solids 287Luis Mafra, Sergio Santos, Mariana Sardo, and Heather Frericks Schmidt 12.1 SSNMR Spectroscopy: A Short Introduction 287 12.2 The Chemical Shielding Tensors: Fundamentals 288 12.3 Computational Approaches to the Calculation of Chemical Shift Tensors in Solids 290 12.3.1 Cluster Approach 290 12.3.2 Periodic Approach 291 12.3.3 Pitfalls and Practical Considerations 292 12.4 NICS 294 12.5 Case Studies Combining Experimental and Computational NMR Methods 294 12.5.1 NMR Assignment of Polymorphs Aided by Computing NMR Parameters 295 12.5.2 Calculated vs Experimental Chemical Shift Tensors Using Different NMR Methods 302 12.5.3 Studying Crystal Packing Interactions 312 12.5.4 Employing Chemical Shifts for Crystal Structure Elucidation/Determination 315 12.6 Summary 325 References 326 13 Molecular Dynamics Simulations of Amorphous Systems 331Bradley D. Anderson and Tian‐Xiang Xiang 13.1 Introduction 331 13.2 MD Simulation Methodology 332 13.3 Polymer Properties—MD Simulation Versus Experiment 334 13.3.1 Glass Transition Temperature (Tg) 334 13.3.2 Amorphous Structure and Dynamics 337 13.4 Hydrogen Bonding Patterns, Water Uptake, and Distribution in Amorphous Solids 342 13.4.1 Poly(D,L)lactide 343 13.4.2 Polyvinylpyrrolidone 345 13.4.3 Hydroxypropylmethylcellulose Acetate Succinate (HPMCAS) 347 13.4.4 Amorphous Indomethacin 350 13.5 Amorphous Drug–Polymer Blends 354 13.5.1 Molecular Interactions Probed by MD Simulation 354 13.5.2 Solubility and Miscibility Prediction 357 13.5.3 Molecular Mobility and Small‐Molecule Diffusion in Amorphous Dispersions 361 13.5.4 Plasticization by Water Clusters 365 13.6 Summary 367 References 368 14 Numerical Simulations of Unit Operations in Pharmaceutical Solid Dose Manufacturing 375Ekneet Kaur Sahni, Shivangi Naik, and Bodhisattwa Chaudhuri 14.1 Introduction 375 14.2 Numerical Method 376 14.2.1 Contact Drying in an Agitated Filter Dryer 376 14.2.2 Coating in a Conventional Pan Coater 378 14.2.3 Modeling of milling in a Wiley Mill 379 14.3 Experimental Method for Milling 380 14.4 Results and Discussion 380 14.4.1 Simulation of Contact Drying 380 14.4.2 Simulation of Tablet Coating 384 14.4.3 Simulation of Size Fragmentation (Milling) 387 14.5 Summary and Conclusions 391 References 392 Index 395

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Book SynopsisThe Earth's natural resources are finite and easily compromised by contamination from industrial chemicals and byproducts from the degradation of consumer products.Table of ContentsContributors XI Series Preface XVII Volume Preface XIX Recovery of Gold from Incinerated Sewage Sludge 1 Katsuyasu Sugawara Rare Earth Recycling from NdFeB 9 Zhongsheng Hua Life Cycle Sustainability Assessments 25 Anthony Halog and Yosef Manik Trends in Food and Agricultural Waste Valorization 43 Anand Burange, James H. Clark and Rafael Luque Toxicity Assessment of Molecular Rhenium(VII) Epoxidation Catalysts 53 Mirza Cokoja, Fritz E. Kühn, Marta Markiewicz and Stefan Stolte Challenges in Green Analytical Chemistry 67 Salvador Garrigues, Sergio Armenta and Miguel de la Guardia Mobile Apps for Green Chemistry 77 Alex M. Clark, Antony J. Williams and Sean Ekins Renewable Plant-Based Raw Materials for Industry 87 Divya Bajpai Tripathy and Anuradha Mishra Sustainable Synthesis of Fine Chemicals from Aliphatic Nitro Compounds 105 Roberto Ballini and Alessandro Palmieri Sustainable Production of Glycerol 119 Rosaria Ciriminna and Mario Pagliaro Production of Biopropylene Using Biomass-Derived Sources 129 Efterpi S. Vasiliadou and Angeliki A. Lemonidou Methylethers from Alcohols and Dimethyl Carbonate 143 Fabio Aricò and Pietro Tundo Sustainable Surfactants Based on Amino Acids 159 Lourdes Pérez, M. Rosa Infante and Aurora Pinazo Sustainable Biosurfactants 175 Divya Bajpai Tripathy and Anuradha Mishra Solvent Systems for Sustainable Chemistry 193 Francesca M. Kerton Fluorous Hydrocarbon Oxidation 211 Gianluca Pozzi and Silvio Quici Ionic Liquids: Industrial Applications 221 Geeta Durga and Anuradha Mishra Ionic Liquids: Enzymatic Hydrolysis of Lignocellulose 235 Ronny M. Wahlström and Anna K. Suurnäkki Ionic Liquids: Applications by Computational Design 249 Arunprakash T. Karunanithi, Reza Farahipour and Kamila Dilmurat Ionic Liquids: Recycling 263 Evangelos Sklavounos, Jussi K.J. Helminen, Ilkka Kilpeläinen, Alistair W.T. King and Lasse Kyllönen Ionic Liquids: Bacterial Degradation in Wastewater Treatment Plants 279 Elena Diaz, Victor Monsalvo, Jose Palomar and Angel F. Mohedano Water Treatment by Electrocoagulation 293 Ville V. Kuokkanen Sustainable Water Remediation 305 Anjali Gupta and Anuradha Mishra Dimethylcarbonate for the Catalytic Upgrading of Amines and Bio-Based Derivatives 321 Maurizio Selva, Alvise Perosa, Sandro Guidi and Lisa Cattelan Sustainable Syntheses with Microwave Irradiation 333 Tanvi Vats and Anuradha Mishra Radical Reactions, 𝛃-Cyclodextrin and Chitosan and Aqueous Media: From Fundamental Reactions to Potential Applications 351 Victoria T. Perchyonok Catalytic Epoxidation of Organics from Vegetable Sources 373 Matteo Guidotti and Chiara Palumbo Catalytic Cyclic Carbonate Synthesis with Sustainable Metals 385 James W. Comerford, Ian D.V. Ingram, Michael North and Xiao Wu Solid Catalysts for Epoxidation with Dilute Hydrogen Peroxide 399 José M. Fraile TiO𝟐-Based Heterogeneous Catalysis for Photocatalytic Hydrogen Generation and Photodegradation 409 Jing Wang, Wei Li Ong, Minmin Gao, Liangliang Zhu and Ghim Wei Ho Photocatalytic Production of Hydrogen with Earth-Abundant Metal Catalysts 439 Shunichi Fukuzumi and Yusuke Yamada Multifunctional MOF-Based Photocatalysis 451 Dengrong Sun and Zhaohui Li Sustainable Nanomaterials 467 Shahzad Ahmad, Divya Bajpai Tripathy and Anuradha Mishra Sustainable Synthesis of Metal Oxide Nanostructures 483 Nasir Baig R.B., Mallikarjuna N. Nadagouda and Vivek Polshettiwar Micellar Nanoreactors 495 Alessandro Scarso Index 513

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Book SynopsisThis book presents advances in the field of neuronal mitochondria functions, relation to therapeutics, and pharmacology. For scientists and researchers in both industry and academia, this book provides detailed discussion, examples, and approaches, to illustrate the potential of mitochondria as therapeutic targets for neuronal diseases. Helps readers understand the regulation of mitochondrial cellular processes, such as substrate metabolism, energy production, and programmed versus sporadic cell death Offers insights on the development of strategies for targeted therapeutic approaches and potential personalized treatments Includes examples of mitochondrial drugs, development, and mitochondria-targeted approaches for more efficient treatment methods and further developments in the field Covers the model systems and approaches needed for the development of new drugs for the central nervous system to provide potential modern therapeutics for neurodegenerativTable of ContentsContributors xiv Preface xviii Section I Mitochondrial Structure and Ion Channels 1 1 Mitochondrial Permeability Transition: A Look From a Different Angle 3Nickolay Brustovetsky 1.1 Regulation of Intracellular Calcium in Neurons 3 1.2 Calcium Overload and Mitochondrial Permeability Transition 4 1.3 The Mitochondrial Transition Pore 8 1.3.1 Evidence for ANT and VDAC as Components of the PTP 8 1.3.2 Alternative Hypotheses of mPTP Composition 17 Acknowledgments 22 References 22 2 The Mitochondrial Permeability Transition Pore, the c]Subunit of the F1FO AT P Synthase, Cellular Development, and Synaptic Efficiency 31Elizabeth A. Jonas, George A. Porter, Jr., Gisela Beutner, Nelli Mnatsakanyan and Kambiz N. Alavian 2.1 Introduction 32 2.2 Mitochondria at the Center of Cell Metabolism and Cell Death 32 2.3 Mitochondrial Inner Membrane Leak: Regulator of Metabolic Rate and Uncoupling 32 2.4 Mitochondrial Inner Membrane Channels and Exchangers are Necessary for Ca2+ Cycling and Cellular Ca2+ Dynamics 33 2.5 Mitochondrial Inner and Outer Membrane Channel Activity Regulates Ca2+ Re]Release from Mitochondria after Buffering 34 2.6 Bcl]2 Family Proteins Regulate Pathological Outer Mitochondrial Membrane Permeabilization (MOMP) 35 2.7 Pathological Inner Membrane Depolarization: Mitochondrial Permeability Transition 36 2.8 The Quest for an Inner Membrane Ca2+]Sensitive Uncoupling Channel: The PT Pore 37 2.8.1 Electrophysiologic Properties of the mPTP 37 2.8.2 Characterization of a Molecular Complex Regulating the Pore 39 2.8.3 Bcl]xL Regulates Metabolic Efficiency by Binding to the β]Subunit of the ATP Synthase 39 2.8.4 CypD Binds to ATP Synthase and Regulates Permeability Transition 40 2.8.5 PT Activity Regulates Cardiac Development 41 2.8.6 Regulatory Molecules Do Not Form the Pore of mPTP 42 2.9 The mPTP: A Molecular Definition 43 2.9.1 The c]Subunit of F1FO ATP Synthase Comprises the PT Pore 43 2.9.2 The c]Subunit of ATP Synthase Creates the High Conductance mPTP Pore 45 2.9.3 F1 Regulates Biophysical Characteristics of the Purified c]Subunit 45 2.9.4 Structural Location of the Pore within the c]Subunit Ring 48 2.10 Closing of the mPTP May Enhance Mitochondrial Metabolic Plasticity and Regulate Synaptic Properties in Hippocampal Neurons 49 2.11 mPTP Opening Correlates with Cell Death in Acute Ischemia, ROS Damage, or Glutamate Excitotoxicity 49 2.12 Pro]Apoptotic Proteolytic Cleavage Fragment of Bcl]xL Causes Large Conductance Mitochondrial Ion Channel Activity Correlated with Hypoxic Synaptic Failure: Outer Mitochondrial Channel Membrane Activity Alone or mPTP? 51 2.13 S ynaptic Responses Decline during Long]Term Depression in Association with Bcl]2 Family]Regulated Mitochondrial Channel Activity 52 2.14 S ynapse Loss During Neurodegenerative Disease May Require Mitochondrial Channel Activity 53 2.15 Conclusions 54 Acknowledgments 55 References 55 3 Mitochondrial Channels in Neurodegeneration 65Pablo M. Peixoto, Kathleen W. Kinnally and Evgeny Pavlov 3.1 Introduction 65 3.2 Mitochondrial Channels in the Healthy Neuron 66 3.2.1 Voltage Dependent Anion]Selective Channel is the Food Channel 66 3.2.2 Protein Import Channels 67 3.2.3 Mitochondrial Ca2+ Channels 74 3.2.4 Mrs2 – Mg2+ Channel 75 3.2.5 Mitochondrial K+ Channels 76 3.2.6 Mitochondrial Centum Pico]Siemens 76 3.2.7 Alkaline]Induced Anion]Selective Activity and Alkaline]Induced Anion]Selective Activity 77 3.2.8 Chloride Intracellular Channels 78 3.2.9 Alternative Ion Transport Pathways 78 3.3 Mitochondrial Channels in the Dying Cell 79 3.3.1 Apoptosis 79 3.3.2 Necrosis 80 3.4 Mitochondrial Channels in Neurodegenerative Diseases 83 3.5 Conclusions 87 References 87 Section II Control of Mitochondrial Signaling Networks 101 4 Mitochondrial Ca2+ Transport in the Control of Neuronal Functions: Molecular and Cellular Mechanisms 103Yuriy M. Usachev 4.1 Introduction 103 4.2 Physiological and Pharmacological Characteristics of Mitochondrial Ca2+ Transport in Neurons 106 4.3 Molecular Components of Mitochondrial Ca2+ Transport in Neurons 110 4.4 Mitochondrial Ca2+ Signaling and Neuronal Excitability 114 4.5 Mitochondrial Ca2+ Cycling in the Regulation of Synaptic Transmission 115 4.6 Mitochondrial Ca2+ Transport and the Regulation of Gene Expression in Neurons 118 4.7 Future Directions 119 Acknowledgments 120 References 120 5 A MP]Activated Protein Kinase (AMPK) as a Cellular Energy Sensor and Therapeutic Target for Neuroprotection 130Petronela Weisová, Shona Pfeiffer and Jochen H. M. Prehn 5.1 Introduction 130 5.1.1 AMPK Expression, Structure, and Activity Regulation in Brain 131 5.1.2 Other Roles for AMPK 135 5.1.3 AMPK in Neurological Diseases and Neurodegeneration 137 5.2 Conclusion and Future Perspectives 139 References 139 6 HDA C6: A Molecule with Multiple Functions in Neurodegenerative Diseases 146Yan Yan and Renjie Jiao 6.1 Introduction 146 6.2 Molecular Properties of HDAC6 147 6.2.1 Classes of the HDAC Family 147 6.2.2 HDAC6 149 6.3 HDAC6 and Neurodegenerative Diseases 151 6.3.1 HDAC6 and Elimination of Proteotoxicity in Neurodegenerative Diseases 152 6.3.2 HDAC6 and Autophagic Clearance of Dysfunctional Mitochondria 156 6.4 Perspectives 158 References 159 7 Neuronal Mitochondrial Transport 166Adam L. Knight, Yanmin Chen, Tao Sun and Zu]Hang Sheng 7.1 Introduction 166 7.2 Complex Motility Patterns of Axonal Mitochondria 168 7.3 Mechanisms of Mitochondrial Transport 169 7.3.1 Kinesin Motors and Anterograde Transport 169 7.3.2 Dynein Motors and Retrograde Transport 171 7.3.3 Interplay of Opposing Motor Proteins 172 7.4 Mechanisms of Axonal Mitochondrial Anchoring 172 7.5 Regulation of Mitochondrial Transport by Synaptic Activity 173 7.6 Mitochondrial Transport and Synaptic Transmission 174 7.7 Mitochondrial Transport and Presynaptic Variability 175 7.8 Mitochondrial Transport and Axonal Branching 176 7.9 Mitochondrial Transport and Mitophagy 178 7.10 Conclusions and New Challenges 180 Acknowledgments 180 References 181 8 Mitochondria in Control of Hypothalamic Metabolic Circuits 186Carole M. Nasrallah and Tamas L. Horvath 8.1 Introduction 186 8.2 Yin]Yang Relationship between Components of Hypothalamic Feeding and Satiety Circuits 187 8.3 Mitochondria and Their Dynamics 189 8.4 Metabolic Principles of Hunger and Satiety Promotion: Mitochondria in Support of Fat Versus Glucose Utilization 191 8.5 Mitochondria Dynamics and Cellular Energetics 193 8.5.1 Fission and Fusion of Mitochondria in Hypothalamic Feeding Circuits 194 8.6 Mitochondrial Dysfunction and Metabolic Disorders 196 8.7 Conclusions 197 References 197 9 Mitochondria Anchored at the Synapse 203George A. Spirou, Dakota Jackson and Guy A. Perkins 9.1 Introduction 203 9.2 Calibrated Positioning of Mitochondria 204 9.3 Mitochondria and Crista Structure 206 9.4 Adhering Junctions and Linkages to the Cytoskeleton 208 9.5 Linkages of the OMM to the Mitochondrial Plaque and Reticulated Membrane 210 9.6 Functions of the Organelle Complex 211 9.7 MACs and Filamentous Contacts: A Continuum of Structure? 213 Acknowledgments 214 References 214 Section III Defective Mitochondrial Dynamics and Mitophagy 219 10 Neuronal Mitochondria are Different: Relevance to Neurodegenerative Disease 221Sarah B. Berman and J. Marie Hardwick 10.1 Introduction 221 10.2 Mitochondrial Dynamics in Neurons and Neurodegenerative Disease 222 10.2.1 Quantifying Mitochondrial Dynamics 222 10.2.2 Mutations and Toxins Alter Mitochondrial Dynamics in Neurological Disease 223 10.3 Triggering Mitophagy in Neurons versus Other Cell Types 226 10.3.1 Parkin Mitophagy Pathway Disease Genes 226 10.3.2 Metabolic States of Neurons Modulate Mitophagy Induction 227 10.3.3 Neurons Distinguish between Different Types of Mitochondrial Damage 228 10.4 BCL]xL: The Guardian of Mitochondria 231 10.4.1 BCL]xL Regulates Mitochondrial Dynamics and Neuronal Activity 231 10.4.2 BCL]xL Regulates Mitochondrial Energetics 232 Acknowledgments 233 References 233 11 PINK1 as a Sensor for Mitochondrial Function: Dual Roles 240Erin Steer, Michelle Dail and Charleen T. Chu 11.1 Introduction 240 11.2 PINK1 Promotes Mitochondrial Function 241 11.3 Healthy Mitochondria Import and Process PINK1 244 11.3.1 Localization and Processing of PINK1 Depends on an Intact ΔΨm 244 11.4 Accumulation of Full Length]PINK1 as a Sensor of Mitochondrial Dysfunction 245 11.5 Cytosolic PINK1 as a Sensor for Mitochondrial Function 247 11.5.1 Cytosolic PINK1 Suppresses Cell Death and Autophagy/Mitophagy 247 11.5.2 Cytosolic PINK1 Promotes Neurite Extension and Cell Survival 248 11.6 PINK1 and Mitochondrial Dynamics 248 11.7 Dual Roles for PINK1 as a Sensor of Mitochondrial Function and Dysfunction 249 References 249 12 A Get]Together to Tear It Apart: The Mitochondrion Meets the Cellular Turnover Machinery 254Gian]Luca McLelland and Edward A. Fon 12.1 Mitochondrial Quality Control in Neurodegeneration 254 12.2 An Overview of the Ubiquitin]Proteasome System 255 12.3 Activities of the Cytosolic Proteasome at the Outer Mitochondrial Membrane 256 12.4 The Turnover of Whole Mitochondria by Mitophagy 260 12.5 Proteasomes and Phagophores Converge in the PINK1/parkin Pathway 261 12.6 Implications of PINK1]/Parkin]Dependent Mitophagy in the Brain and in PD 265 12.7 Emerging Mitochondrial Quality Control Mechanisms 267 References 268 13 Mitochondrial Involvement in Neurodegenerative Dementia 280Laura Bonanni, Valerio Frazzini, Astrid Thomas and Marco Onofrj 13.1 Introduction 280 13.2 Mitochondrial Dysfunction in Alzheimer Disease 281 13.3 Mitochondrial Dysfunction, Bioenergetic Deficits, and Oxidative Stress in AD 282 13.4 Mitochondrial Fragmentation in AD 283 13.5 S ynaptic Mitochondria in AD 283 13.6 Mitochondrial Dysfunction and Cationic Dyshomeostasis in AD 284 13.7 Mitochondrial Dysfunction in DLB 286 13.8 LRRK2 Mutations, Mitochondria and DLB 287 13.9 Akinetic Crisis in Synucleinopathies is Linked to Genetic Mutations Involving Mitochondrial Proteins 287 13.10 Conclusions 289 References 289 Section IV Mitochondria-Targeted Therapeutics and Model Systems 295 14 Neuronal Mitochondria as a Target for the Discovery and Development of New Therapeutics 297Valentin K. Gribkoff 14.1 Neurodegenerative Disorders and the Status of Drug Discovery 297 14.2 Mitochondria as Targets for the Development of New NDD Therapies 300 14.3 The Effects of Dexpramipexole on Mitochondrial Conductances: An Example of an Approach for ALS and Other NDDs 301 14.3.1 ALS as a Therapeutic Target 301 14.3.2 Mitochondrial Dysfunction in ALS 303 14.3.3 Dexpramipexole and Bioenergetic Efficiency: Preclinical Studies 303 14.3.4 Dexpramipexole in the Clinic 309 14.4 What is the Future of a Mitochondrial Approach for NDD Therapy? 313 Acknowledgments 314 References 315 15 Mitochondria as a Therapeutic Target for Alzheimer’s Disease 322Clara Hiu]Ling Hung, Sally Shuk]Yee Cheng, Simon Ming]Yuen Lee and Raymond Chuen]Chung Chang 15.1 Introduction 322 15.2 Mitochondrial Abnormalities and Dysfunction in Alzheimer’s Disease 323 15.2.1 Mitochondrial Morphology and Ultrastructure 323 15.2.2 Beta Amyloid, Tau, and Mitochondria 323 15.2.3 Defective Mitochondria at Synapses 325 15.2.4 Impaired Mitochondrial Dynamics 325 15.2.5 Oxidative Stress 326 15.2.6 Ca2+ Dysregulation in Mitochondria 326 15.2.7 Mitochondrial Permeability Transition Pore 327 15.3 Mitochondria as a Drug Target 327 15.3.1 Targeting Drugs to Mitochondria 327 15.3.2 Mitochondria]Targeted Antioxidants 329 15.3.3 Mitochondrial Ca2+ Pathways 330 15.3.4 Mitochondrial Permeability Transition Pore 331 15.3.5 Mitochondrial Dynamics 331 15.3.6 Mitochondrial Metabolism 332 15.3.7 Mitochondrial Biogenesis 332 15.3.8 Limitations of Mitochondrial]Targeted Drugs 333 15.4 Conclusions 333 Acknowledgments 333 References 334 16 Mitochondria in Parkinson’s Disease 339Giuseppe Arena and Enza Maria Valente 16.1 Introduction 339 16.2 Role of Mitochondria in Sporadic PD 340 16.2.1 Complex I Deficiency and mtDNA Defects 340 16.2.2 Oxidative Stress and ROS Production 341 16.3 Mitochondrial Dysfunction in Monogenic PD 342 16.3.1 Autosomal Dominant PD 343 16.3.2 Autosomal Recessive PD 346 16.4 Conclusions 350 References 351 17 Therapeutic Targeting of Neuronal Mitochondria in Brain Injury 359Heather M. Yonutas, Edward D. Hall and Patrick G. Sullivan 17.1 Introduction 359 17.2 Mitochondria Bioenergetics 360 17.3 Traumatic Brain Injury 363 17.3.1 Models of TBI 364 17.3.2 Secondary Injury Cascade of TBI 366 17.4 Pharmaceutical Interventions 370 17.4.1 Targeting Mitochondrial Dysfunction 370 17.4.2 Targeting Oxidative Stress 371 17.4.3 Interventions with Multiple Targets 372 17.5 Conclusion 372 References 373 18 The Use of Fibroblasts from Patients with Inherited Mitochondrial Disorders for Pathomechanistic Studies and Evaluation of Therapies 378Devorah Soiferman and Ann Saada 18.1 Introduction 378 18.1.1 Identification of Mitochondrial Disorders 380 18.1.2 Pathomechanism of Mitochondrial Disorders 381 18.1.3 Treatment of Mitochondrial Disorders 382 18.1.4 Models of Mitochondrial Disorders 383 18.2 Pathomechanistic Studies of Mitochondrial Disorders in Patients’ Fibroblasts 385 18.2.1 Reduced Cellular ATP 385 18.2.2 Increased Oxidative Stress 386 18.2.3 Reduction of Mitochondrial Membrane Potential 386 18.2.4 Disruption of Calcium Homeostasis 386 18.2.5 Coenzyme Q10 Deficiency 387 18.2.6 Mitochondrial Dynamics and Mitophagy 387 18.3 Evaluation of Therapeutic Options Using Patient Derived Fibroblasts 388 18.3.1 Pharmacological Approaches 388 18.3.2 Genetic Manipulation 391 18.4 Conclusion 392 Acknowledgments 393 References 393 Index 399

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Book SynopsisA concise and accessible introduction to the topical issue of biomass utilization. Presents an overview of the use of biorenewable resources in the 21st century for the manufacture of chemical products, materials and energy.Table of ContentsList of Contributors xi Series Preface xiii Preface xv 1 The Biorefinery Concept: An Integrated Approach 1James Clark and Fabien Deswarte 1.1 Sustainability for the Twenty-First Century 1 1.2 Renewable Resources: Nature and Availability 2 1.3 The Challenge of Waste 4 1.3.1 Waste Policy and Waste Valorisation 6 1.3.2 The Food Supply Chain Waste Opportunity 7 1.3.3 Case Study: Citrus Waste 8 1.4 Green Chemistry 9 1.5 The Biorefinery Concept 11 1.5.1 Definition 11 1.5.2 Different Types of Biorefinery 12 1.5.3 Challenges and Opportunities 20 1.5.4 Biorefinery Size 24 1.6 Conclusions 24 1.7 Acknowledgement 25 References 25 2 Biomass as a Feedstock 31Thomas M. Attard, Andrew J. Hunt, Avtar S. Matharu, Joseph A. Houghton and Igor Polikarpov 2.1 Introduction 31 2.2 Lignocellulosic Biomass 32 2.3 Food Supply Chain Waste 40 2.4 Mango Waste: A Case Study 44 2.5 Concluding Remarks 46 References 47 3 Pretreatment and Thermochemical and Biological Processing of Biomass 53Wan Chi Lam, Tsz Him Kwan, Vitaliy L. Budarin, Egid B. Mubofu, Jiajun Fan and Carol Sze Ki Lin 3.1 Introduction 53 3.2 Biomass Pretreatments 54 3.2.1 Mechanical Pretreatment of Biomass 54 3.2.2 Physical Pretreatment of Biomass 57 3.2.3 Chemical Pretreatment of Biomass 60 3.2.4 Microwave-Assisted Hydrothermal Biomass Treatment 63 3.2.5 Biological Pretreatment 65 3.2.6 Summary 66 3.3 Thermochemical Processing of Biomass 66 3.3.1 Direct Liquefaction 66 3.3.2 Direct Combustion 70 3.3.3 Gasification 72 3.3.4 Pyrolysis 73 3.3.5 Torrefaction 74 3.4 Biological Processing 78 3.4.1 Fermentation 78 3.4.2 Anaerobic Digestion 79 3.5 Summary 83 References 83 4 Platform Molecules 89Thomas J. Farmer and Mark Mascal 4.1 Introduction 89 4.2 Fossil-Derived Base Chemicals 91 4.3 Definition of a Platform Molecule 93 4.4 Where Platform Molecules Come From 96 4.4.1 Saccharides 97 4.4.2 Lignin 103 4.4.3 Protein 105 4.4.4 Extracts 109 4.5 Process Technologies: Biomass to Platform Molecules 114 4.6 Bio-Derived v. Fossil-Derived: Changing Downstream Chemistry 117 4.7 List of Platform Molecules 119 4.8 Example Platform Molecules 130 4.8.1 Synthesis Gas Platform: Thermal Treatment 130 4.8.2 5-(Chloromethyl)furfural: Chemical-Catalytic Treatment 133 4.8.3 n-Butanol (Biobutanol): Biological Treatment 135 4.8.4 Triglyceride Platform: Extraction 137 4.9 Conclusion 142 References 143 5 Monomers and Resulting Polymers from Biomass 157James A. Bergman and Michael R. Kessler 5.1 Introduction 157 5.2 Polymers from Vegetable Oils 159 5.2.1 Isolation of Vegetable Oil 163 5.2.2 Thermosets of Vegetable Oils and Comonomers 163 5.2.3 Epoxidized and Acrylated Epoxidized Vegetable Oil 164 5.2.4 Polyurethanes from Vegetable Oil 165 5.2.5 Polyesters 167 5.2.6 Polyamides 168 5.2.7 Vegetable Oil Conclusion 168 5.3 Furan Chemistry 169 5.3.1 Production of Furfural and HMF 169 5.3.2 Second-Generation Derivatives 171 5.3.3 Addition Polymerizations 171 5.3.4 Furfuryl Alcohol 172 5.3.5 Polyesters 172 5.3.6 Polyamides 173 5.3.7 Other Polymers 175 5.3.8 Furan Conclusion 176 5.4 Terpenes 176 5.4.1 Production of Turpentine 177 5.4.2 Cationic Polymerization of Pinenes 178 5.4.3 Copolymerization of Pinenes 178 5.4.4 Polymerization of Non-Pinene Terpenes 179 5.4.5 Terpenoids 180 5.4.6 Terpene Conclusion 181 5.5 Rosin 181 5.5.1 Production and Chemistry of Rosin 181 5.5.2 Epoxy Resins from Rosin 183 5.5.3 Polyesters and Polyurethanes from Rosin 184 5.5.4 Thermoplastic Polymers from Rosin: Controlled Radical Techniques 184 5.5.5 Rosin Conclusion 185 5.6 The Potential of Tannins 186 5.6.1 Recent Work with Tannin Polycondensation 187 5.6.2 Tannins Conclusion 189 5.7 Alpha-Hydroxy Acids 189 5.7.1 Production of PLA 190 5.7.2 Properties of PLA 192 5.7.3 Applications of PLA 193 5.8 Conclusion 193 References 193 6 Bio-based Materials 205Antoine Rouilly and Carlos Vaca-Garcia 6.1 Introduction 205 6.2 Wood and Natural Fibres 206 6.2.1 Molecular Constitution 206 6.2.2 Hierarchical Structure of Wood and Timber 208 6.2.3 Plant Fibres 214 6.3 Isolated and Modified Biopolymers as Biomaterials 219 6.3.1 Cellulose 220 6.3.2 Cellulose Derivatives 224 6.3.3 Starch 228 6.3.4 Starch Derivatives 230 6.3.5 Chitin and Chitosan 230 6.3.6 Proteins 231 6.4 Agromaterials, Blends and Composites 236 6.4.1 Agromaterials 236 6.4.2 Blends of Synthetic Polymers and Starch 239 6.4.3 Composites with Natural Fibres 240 6.4.4 Wood-Based Boards 243 6.4.5 Materials for Construction 244 6.5 Conclusion 245 References 245 7 Biomass-Based Energy Production 249Mehrdad Arshadi and Anita Sellstedt 7.1 Introduction 249 7.2 Physical Upgrading Processes 250 7.2.1 Refinement of Biomass into Solid Fuels 250 7.2.2 Wood Powder 250 7.2.3 Briquette Production 251 7.2.4 Pellet Production 252 7.2.5 Storage of Solid Biomass 255 7.2.6 Torrefaction Technology 256 7.3 Microbiological Processes 257 7.3.1 Organisms and Processes 257 7.3.2 Hydrogen Production 257 7.3.3 Classification of Hydrogen-Forming Processes 258 7.3.4 Butanol Production Using Bacteria as Biocatalysts 259 7.3.5 Microbiological Ethanol Production 260 7.3.6 Production of Biodiesel from Plants and Algae 262 7.3.7 Biogas Production 263 7.4 Thermochemical Processes 265 7.4.1 Thermal Processing Equipment 266 7.4.2 Gasification 269 7.4.3 Pyrolysis 271 7.4.4 Liquefaction 272 7.4.5 Combustion 273 7.5 Chemical Processes 274 7.5.1 Dimethyl Ether (DME) 274 7.5.2 Biodiesel 274 7.6 Primary Alcohols 276 7.6.1 Methanol 276 7.6.2 Ethanol 277 7.6.3 Butanol 280 7.7 Conclusions 280 References 281 8 Policies and Strategies for Delivering a Sustainable Bioeconomy: A European Perspective 285David Turley 8.1 Introduction 285 8.2 Drivers for Change 287 8.3 The Starting Point: Strategies for Change 288 8.4 Direct Measures 289 8.4.1 Integrated Development 290 8.4.2 Policy Mechanisms 291 8.4.3 Preferential Purchasing Policies 293 8.5 Supporting Measures 294 8.5.1 Supply-Side Drivers 294 8.5.2 Demand-Side Drivers 297 8.6 Bioeconomy Definitions 298 8.6.1 Biobased Content 298 8.6.2 Biodegradability 301 8.6.3 Composting Standards 302 8.6.4 Material Recycling 303 8.7 Life-Cycle Analysis 303 8.8 Ecolabels 304 8.9 Concluding Remarks 307 References 308 Index 311

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Book SynopsisThe use of synthetic chemical dyes in various industrial processes, including paper and pulp manufacturing, plastics, dyeing of cloth, leather treatment and printing, has increased considerably over the last few years, resulting in the release of dye-containing industrial effluents into the soil and aquatic ecosystems. The textile industry generates high-polluting wastewaters and their treatment is a very serious problem due to high total dissolved solids (TDS), presence of toxic heavy metals, and the non-biodegradable nature of the dyestuffs in the effluent. The chapters in this book provide an overview of the problem and its solution from different angles. These problems and solutions are presented in a genuinely holistic way by world-renowned researchers. Discussed are various promising techniques to remove dyes, including the use of nanotechnology, ultrasound, microwave, catalysts, biosorption, enzymatic treatments, advanced oxidation processes, etc., all of which are green. Green Chemistry for Dyes Removal from Wastewater comprehensively discusses: Different types of dyes, their working and methodologies and various physical, chemical and biological treatment methods employedApplication of advanced oxidation processes (AOPs) in dye removal whereby highly reactive hydroxyl radicals are generated chemically, photochemically and/or by radiolytic/ sonolytic means. The potential of ultrasound as an AOP is discussed as well. Nanotechnology in the treatment of dye removal types of adsorbents for removal of toxic pollutants from aquatic systemsPhotocatalytic oxidation process for dye degradation under both UV and visible light, application of solar light and solar photoreactor in dye degradationTrade Review"In conclusion, the authors have been successful in providing a holistic account of various green technologies which have immense potential in dye removal from wastewater. . . Therefore, I recommend the book for postgraduate students, PhD scholars and researchers working in the concerned research areas.” (Green Processing and Synthesis, 1 November 2015) Table of ContentsPreface xiiiAcknowledgements xixAbout the Editor xxi1. Removal of Organic Dyes from Industrial Effluents: An Overview of Physical and Biotechnological Applications 1Mehtap Ejder-Korucu, Ahmet Gurses, Cetin Dogar, Sanjay K. Sharma, and Metin Acikyildiz1.1 Introduction 21.2 Classification of Dyes 51.3 Technologies for Color Removal 10References 222. Novel Carbon-Based Nanoadsorbents for Removal of Synthetic Textile Dyes from Wastewaters 35Shamik Chowdhury, Rajasekhar Balasubramanian, and Papita Das Acronyms 352.1 Introduction 362.2 Basic Properties of Carbon Nanoadsorbents 372.3 Adsorpton of Textile Dyes by Carbon Nanoadsorbents 442.4 Mechanism of Dye Adsorption onto Carbon-Based Nanoadsorbents 732.5 Conclusion and Future Perspectives 74References 763. Advanced Oxidation Processes for Removal of Dyes from Aqueous Media 83Suheyda Atalay and Gulin Ersoz3.1 Introduction 843.2 Advanced Oxidation Processes 853.3 Concluding Remarks 109References 1104. Photocatalytic Processes for the Removal of Dye 119Pankaj Chowdhury, Ali Elkamel, and Ajay K. Ray4.1 Introduction 1194.2 Photocatalysis - An Emerging Technology 1254.3 Photo-Oxidation Mechanism 1264.4 Solar Photocatalysis/Photoreactors 1264.5 Solar Photoreactor for Degradation of Different Dyes 1284.6 Dependence of Dye Degradation on Different Parameters 1294.7 Conclusions 134Acknowledgement 134References 1355. Removal of Dyes from Effluents Using Biowaste-Derived Adsorbents 139Pejman Hadi, Sanjay K. Sharma, and Gordon McKay5.1 Introduction 1405.2 Agro-Based Waste Materials as Dye Adsorbents 142References 1926. Use of Fungal Laccases and Peroxidases for Enzymatic Treatment of Wastewater Containing Synthetic Dyes 203Keisuke Ikehata6.1 Introduction 2036.2 Textile Dyes - Classifications, Chemical Structures and Environmental Impacts 2056.3 Biodegradation of Synthetic Dyes by White Rot Fungi 2136.4 Fungal Decolorization Mechanisms and Involvement of Ligninolytic Enzymes 2196.5 Classification and Enzymology of Ligninolytic Enzymes 2206.6 Enzymatic Treatment of Synthetic Dyes 2286.7 Concluding Remarks 237Acknowledgements 248References 2487. Single and Hybrid Applications of Ultrasound for Decolorization and Degradation of Textile Dye Residuals in Water 261Nilsun H. Ince and Asu Ziylan7.1 Overview of the Textile Industry, Dyestuff and Dyeing Mill Effluents 2627.2 Sonication: A Viable AOP for Decolorizing/Detoxifying Dying Process Effluents 2657.3 Hybrid Processes with Ultrasound: A Synergy of Combinations 2747.4 Conclusions 285References 2868. Biosorption of Organic Dyes: Research Opportunities and Challenges 295Guilherme L. Dotto, Sanjay K. Sharma, and Luiz A. A. PintoAcronyms 2958.1 General Considerations 2968.2 Biosorbents 2998.3 Factors Affecting Biosorption 3088.4 Biosorption Isotherms, Thermodynamics and Kinetics 3138.5 Future Perspectives and Challenges 322References 3239. Dye Adsorption on Expanding Three-Layer Clays 331Tolga Depci and Mehmet S. Celik9.1 Introduction 3319.2 Classification of Dyes 3349.3 The Expanding Three-Layer Clay Minerals and Dye Adsorption 3369.4 General Remarks 352References 35310. Non-conventional Adsorbents for Dye Removal 359Gregorio Crini10.1 Introduction 35910.2 Activated Carbons from Solid Wastes 36210.3 Clays 36410.4 Siliceous Materials 36710.5 Zeolites 36910.6 Agricultural Solid Wastes 37110.7 Industrial Byproducts 37310.8 Peat 37510.9 Chitin and Chitosan 37710.10 Biomass 38010.11 Starch-Based Derivatives 38310.12 Miscellaneous Adsorbents 38510.13 Concluding Remarks 388References 38911. Hen Feather: A Remarkable Adsorbent for Dye Removal 409Alok Mittal and Jyoti Mittal11.1 Introduction 41011.2 Adsorbate Materials - Azo Dyes 41311.3 Adsorbent Material - Hen Feather 41711.4 Preliminary Investigations 42011.5 Adsorption Isotherm Models 42711.6 Kinetics Measurements 44111.7 Conclusions 451References 452Index 459

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Book SynopsisUnderstanding Physical Chemistry takes an innovative approach to teaching this fundamentally important subject, by stressing core ideas such as the entropic forces that drive all chemical processes and the quantum states that dictate the structures and colors of atoms and molecules.Table of Contents1 The Basic Ideas 1 1.1 Things to Keep in Mind 1 1.2 Why Is Energy So Important? 5 1.3 Quantization Is Everywhere 12 1.4 Thermal Energies and Populations 22 1.5 Classical Energy Hyperspheres 35 Homework Problems 43 2 Introduction to Chemical Thermodynamics 49 2.1 What Is Thermodynamics Good For? 49 2.2 The Laws of Thermodynamics 53 2.3 Important Ideal Gas Examples 60 Homework Problems 76 3 Axiomatic Foundations of Thermodynamics 81 3.1 Fundamental Equation and Postulates 81 3.2 Temperature and Thermal Equilibrium 92 3.3 Chemical and Phase Equilibria 94 3.4 Euler and Gibbs-Duhem Relations 103 3.5 Transformed Potential Functions 106 3.6 Other Sorts of Thermodynamic Work 112 Homework Problems 114 4 Thermodynamic Calculation Strategies and Applications 119 4.1 Reduction of Thermodynamic Derivatives 119 4.2 Chemical Reaction Thermodynamics 128 4.3 Self-Assembly Thermodynamics 132 4.4 Spontaneous Consequences 137 Homework Problems 147 5 Nonideal Systems and Computer Simulations 151 5.1 Quantifying Nonidealities 151 5.2 Simple Models of Molecular Fluids 154 5.3 Supermolecule Statistical Mechanics 168 5.4 Mixed Points of View on Entropy 173 5.5 Kirkwood, Widom, and Jarzynski 179 Homework Problems 190 6 Introduction to Quantum Mechanics 195 6.1 The Dawn of Quantum Phenomena 195 6.2 The Rise of Wave Mechanics 196 6.3 Wave Equations and Eigenfunctions 198 6.4 Quantum Operators and Observables 203 6.5 Formal Postulates of Quantum Mechanics 221 Homework Problems 224 7 Simple Systems and Chemical Applications 227 7.1 Free, Confined, and Obstructed Particles 227 7.2 Quantum Harmonic Oscillators 240 7.3 Raising and Lowering Operators 246 7.4 Eigenvectors, Brackets, and Matrices 248 7.5 Three-Dimensional Systems 251 Homework Problems 260 8 Atoms and Spinning Particle-Waves 265 8.1 The Hydrogen Atom 265 8.2 Spin Angular Momentum 272 8.3 Fermi, Bose, and Pauli Exclusion 278 8.4 Multielectron Atoms and the Periodic Table 282 Homework Problems 289 9 Covalent Bonding and Optical Spectroscopy 293 9.1 Covalent Bond Formation 293 9.2 Molecular Bonding Made Easy 304 9.3 Time-Dependent Processes 311 9.4 Optical Spectroscopy 315 9.5 Introduction to Ab Initio Methods 328 Homework Problems 335 10 Chemical and Photon-Molecule Reactions 341 10.1 Gas Phase Reaction Equilibria 341 10.2 Principles of Reaction Dynamics 352 10.3 Prediction of Reaction Rate Constants 355 10.4 Photon-Molecule Reactions 364 Homework Problems 372 APPENDICES 377 A: Answers to Problems That Test Your Understanding 379 B: Fundamental Constants and Mathematical Identities 385 C: Periodic Table 389 Index 391

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Book SynopsisHeteroarenes are among the most prevalent structural units in natural products, pharmaceuticals, agrochemicals, and other compounds of scientific or commercial interest. In the last decade, a broad range of novel synthetic methods has been developed to not only facilitate construction of the heteroarene motif, but to enable its modification through direct C?H functionalization. This Handbook describes 117 key reagents for selective heteroarene functionalization reactions, including both traditional and transition metal-catalyzed C?H functionalization. Since these reactions typically involve one heteroarene, a coupling partner and a catalyst, the handbook not only focuses on the catalyst itself but also contains other key reaction species. All the information compiled in this volume is also available in electronic format on Wiley Online Library. The 117 reagents represented here are but a small fraction of the ca. 5,000 reagents available in the electronic Encyclopedia of ReagTable of ContentsPreface ix Introduction xi Recent Review Articles and Monographs xiii Short Note on InChIs and InChIKeys xv Acetic Anhydride 1 Acetyl Chloride 8 Aluminum Chloride 18 Aluminum Trifluoromethanesulfonate 25 Antimony Trifluoromethanesulfonate 29 Bathophenanthroline 31 1,2-Benzodiazine 34 Benzopyrazole 35 Benzotriazole 39 Bis(allyl)di-μ-chlorodipalladium 42 Bis(benzonitrile)dichloropalladium(II) 66 Bis(dibenzylideneacetone)palladium(0) 92 Bis(1,10-phenanthroline)palladium Hexafluorophosphate 107 Bis[tris(1,1-dimethylethyl)-phosphine]palladium 109 Bromine 112 N-Bromosuccinimide 117 n-Butyllithium 127 sec-Butyllithium 143 tert-Butyllithium 155 Butyllithium–Potassium tert-Butoxide 164 Cesium Acetate 173 N-Chlorosuccinimide 175 Copper(II) Acetate 184 Copper(II) Bromide 191 Copper(I) Chloride 197 Copper(II) Chloride 211 Copper(I) Iodide 219 Copper(II) Trifluoroacetate 229 Copper(II) Trifluoromethanesulfonate 230 N-Cyano-4-methyl-N-phenylbenzenesulfonamide 237 Dibenzofuran 241 Dibenzothiophene 243 1,1-Di-tert-butyl Peroxide 247 Di-tert-butyl(methyl)phosphine 252 Di-tert-butyl(methyl)phosphonium Tetrafluoroborate 258 Dichlorobis(acetonitrile) Palladium 264 Dichlorobis(triphenylphosphine)palladium(II) 280 Di-μ-chlorotetrakis[(1,2-η)-cyclooctene]diiridium 291 Di-μ-methoxobis(1,5-cyclooctadiene)diiridium(I) 292 Dimethyl Diazomalonate 296 (2S,5S)-2-(1,1-Dimethylethyl)-3-methyl-5- (phenylmethyl)-4-imidazolidinone 306 Diphenyliodonium Hexafluorophosphate 310 Diphenyliodonium Triflate 312 Dysprosium Trifluoromethanesulfonate 315 N-fluoro-N-(phenylsulfonyl)benzenesulfonamide 319 1-Fluoro-2,4,6-trimethylpyridinium Tetrafluoroborate 330 Furan 334 Gallium(III) Trifluoromethanesulfonate (Gallium Triflate) 339 Hafnium(IV) Trifluoromethanesulfonate 343 Hypofluorous acid–acetonitrile complex 349 Indium(III) Triflate 355 Indolizine 361 Iron, Bis(pyridine)bis(2-pyridinecarboxylato-N1,O2) 363 Isoindole 366 Isoquinoline 367 Lithium t-Butoxide 371 Lithium Dichloro(1-methylethyl)-magnesate 373 Lithium Dichloro(2,2,6,6-tetramethylpiperidinato)-zincate 375 Magnesium tert-butoxide 379 Manganese(III) Acetate 380 4-Methoxypyridine N-oxide 389 6-Methoxyquinoline-N-oxide 392 2-Methylbenzothiazole 395 N-Methylimidazole 398 N-Methylindole 411 1-[[(4-Methylphenyl)sulfonyl]amino]-pyridinium inner salt 414 Methyltrioxorhenium 415 Nitric Acid 427 4,4,4_,4_,5,5,5_,5_-Octamethyl-2,2_-bi-1,3,2-dioxaborolane 435 1,2,5-Oxadiazole 447 Oxalyl Chloride–Dimethylformamide 448 Oxazole 449 Palladium(II) Acetate 457 Palladium(II) Bromide 491 Palladium(II) Chloride 499 Palladium(π-cinnamyl) Chloride Dimer 516 Palladium Pivalate 517 Pentamethylcyclopentadienylrhodium(III) chloride dimer 519 1,10-Phenanthroline 525 1,10-Phenanthroline, 1-oxide 528 (1,10-Phenanthroline) (trifluoromethyl) (triphenylphosphine)copper 528 Pinacolborane 529 Pivalic Acid 536 Potassium Acetate 545 Propanoic acid, 2-Diazo-, 2-methyl-1- (1-methylethyl)propyl ester 551 Pyridazine 554 Pyridazine N-Oxide 557 Pyridine 559 Pyridine N-Oxide 566 Pyrrole 572 Quinoline 577 Ruthenium Dodecacarbonyltri Triangulo 581 Scandium Trifluoromethanesulfonate 585 Silver(I) Acetate 594 Silver(I) Carbonate 603 Silver(I) Fluoride 612 Silver(I) Nitrate 618 Silver(I) Oxide 628 Silver(I) Trifluoromethanesulfonate 636 Sulfur Trioxide–Pyridine 649 Tetrakis(triphenylphosphine)palladium(0) 651 1,2,4,5-Tetrazine 659 1H-Tetrazole 661 1,2,3-Thiadiazole 662 1,2,4-Thiadiazole 663 2H-1,2,3-Triazole 663 1,2,4-Triazole 665 Tri-tert-butylphosphine 668 Tri-tert-butylphosphonium Tetrafluoroborate 677 Tricyclohexylphosphine 686 (S)-(Trifluoromethyl)diphenylsulfonium Triflate 697 (Trifluoromethyl)tris(triphenylphosphine)-copper 701 Tris(dibenzylideneacetone)dipalladium–Chloroform 703 Tris(1,1,1,3,3,3-hexafluoro-2-propyl)phosphite 709 Yttrium Trifluoromethanesulfonate 711 Zinc Isopropylsulfinate 715 Zinc Trifluoromethanesulfinate 717 List of Contributors 000 Reagent Formula Index 000 Subject Index 000 General Abbreviations

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Book SynopsisThis research book covers the major aspects relating to the use of novel delivery systems in enhancing both transdermal and intradermal drug delivery.Table of ContentsAbout the Editors xiii Contributors xv Advances in Pharmaceutical Technology: Series Preface xvii Preface xix 1 Introduction 1Gary P.J. Moss 1.1 The Subcutis (Subcutaneous Fat Layer) 1 1.2 The Dermis 2 1.3 Skin Appendages 2 1.4 The Subcutaneous Sensory Mechanism 3 1.5 The Epidermis 5 1.6 The stratum germinativum 5 1.7 The stratum spinosum 5 1.8 The stratum granulosum 6 1.9 The stratum lucidum 6 1.10 The stratum corneum 6 1.10.1 Routes of Absorption 9 1.10.2 Transdermal Permeation – Mechanisms of Absorption 9 1.11 Theoretical Considerations 11 1.12 Physicochemical Properties of the Penetrant 13 1.12.1 Partition Coefficient 13 1.12.2 Molecular Size and Shape 14 1.12.3 Applied Concentration/Dose 15 1.12.4 Solubility and Melting Point 15 1.12.5 Ionisation 15 1.12.6 Physiological Factors Affecting Percutaneous Absorption 16 1.13 Physiological Properties of the Skin 16 1.13.1 Skin Condition 16 1.13.2 Skin Hydration and Occlusion 17 1.13.3 Skin Age 17 1.13.4 Regional Variation (Body Site) 18 1.13.5 Race 19 1.13.6 Skin Temperature 19 1.14 Vehicle Effects 19 1.15 Modulation and Enhancement of Topical and Transdermal Drug Delivery 20 1.15.1 Chemical Modulation of Permeation 21 1.15.2 Physical Methods of Enhancement 26 2 Application of Spectroscopic Techniques to Interrogate Skin 41Jonathan Hadgraft, Rita Mateus and Majella E. Lane 2.1 Introduction 41 2.2 Vibrational Spectroscopic Methods 42 2.3 Electronic Spectroscopic Methods 46 2.3.1 UV and Fluorescence 46 2.3.2 Nuclear Magnetic Resonance 47 2.4 Miscellaneous Spectroscopic Methods 48 2.4.1 Opto]Thermal Transient Emission Radiometry 48 2.4.2 Electron Spin Resonance 48 2.4.3 Impedance Spectroscopy 49 2.4.4 Laser]Induced Breakdown Spectroscopy 49 2.4.5 Photoacoustic Spectroscopy 50 2.4.6 Mass Spectrometry Imaging 50 2.5 Conclusions and Future 50 3 Analysis of the Native Structure of the Skin Barrier by Cryo]TEM Combined with EM]Simulation 57Lars Norlén 3.1 Introduction 57 3.2 Our Approach: In Situ Biomolecular Structure Determination in Near]Native Skin 58 3.2.1 Step 1: Cryo]Electron Microscopy of Vitreous Sections 60 3.2.2 Steps 2–3: Molecular Model Building and Electron Microscopy Simulation 66 3.2.3 Step 4: Confrontation of Observed Data with Simulated Data 66 3.3 Molecular Organisation of the Horny Layer’s Fat Matrix 67 3.4 Molecular Organisation of the Horny Layer’s Keratin Filament Matrix 67 3.5 Final Remark 68 4 Intradermal Vaccination 71Marija Zaric and Adrien Kissenpfennig 4.1 Vaccination 71 4.1.1 Disadvantages Associated with Conventional Vaccination 72 4.2 Dendritic Cells Immunobiology 73 4.3 Skin Anatomy and Physiology 74 4.3.1 The Role of Skin in Vaccine Delivery 75 4.4 The Skin Dendritic Cell Network 76 4.4.1 Langerhans Cells and the ‘Langerhans Cell Paradigm’ 76 4.4.2 Dermal Dendritic Cell Network 77 4.4.3 Dendritic Cell Subsets in the Skin]Draining Lymph Node 79 4.4.4 Human Dendritic Cells in the Skin 80 4.4.5 The Role of Skin Dendritic Cells Subsets in Transdermal Immunisation 81 4.5 The DTR]DT Depletion System 82 4.5.1 Langerin]DTR Mouse Models 83 4.6 Dendritic Cells and the Differentiation of T Lymphocytes 84 4.6.1 CD8+ T Cell Activation 85 4.6.2 CD4+ T Cell Polarisation 85 4.7 Summary 88 5 Film]Forming and Heated Systems 97William J. McAuley and Francesco Caserta 5.1 Film]Forming Systems 97 5.1.1 The Design of Film]Forming Systems 98 5.1.2 Advantages of Using Film]Forming Systems for Drug Delivery 99 5.1.3 Production of a Supersaturated State 101 5.1.4 Use with Chemical Penetration Enhancers 103 5.1.5 Advantages of Film]Forming Systems for Patient Use 105 5.1.6 Therapeutic Applications 105 5.2 Heated Systems 107 5.2.1 Mechanisms of Drug Penetration Enhancement 107 5.2.2 Partitioning 108 5.2.3 Effects of Heat on Skin 110 5.2.4 Dermal Clearance 111 5.2.5 The Effects of Heat on the Permeation of Drugs Across Skin 112 5.2.6 Strategies for Generating Heat 113 5.2.7 Therapeutic Applications 115 5.3 Conclusions 116 6 Nanotechnology]Based Applications for Transdermal Delivery of Therapeutics 125Venkata K. Yellepeddi 6.1 Introduction 125 6.1.1 Skin Structure 126 6.1.2 Skin Sites for Nanoparticle Delivery 127 6.1.3 Skin as a Barrier for Nanoparticle Penetration 128 6.1.4 Physicochemical Characteristics of NPs for Penetration through Skin 129 6.2 Nanocarriers for Topical and Transdermal Delivery 129 6.2.1 Polymeric Nanoparticles 130 6.2.2 Lipid Based Nanocarriers 134 6.2.3 Metallic and Mineral Nanoparticles 135 6.2.4 Carbon]Based Nanomaterials 137 6.3 Interactions of Nanoparticles with the Skin 137 6.4 Limitations of Nanotechnology for Skin Delivery 138 6.5 Conclusions 139 7 Magnetophoresis and Electret]Mediated Transdermal Delivery of Drugs 147Abhijeet Maurya, Cui Lili and S. Narasimha Murthy 7.1 Introduction 147 7.2 Physical Permeation Enhancement Techniques 149 7.3 Magnetophoresis 150 7.3.1 Drug Delivery Applications 151 7.3.2 Mechanism of Permeability Enhancement 152 7.3.3 Magnetophoretic Transdermal Patch 154 7.3.4 Conclusion 154 7.4 Electret]Mediated Drug Delivery 155 7.4.1 Electrets for Cutaneous Drug Delivery 156 7.4.2 Electret Layer in a Patch 158 7.4.3 Mechanism of Permeability Enhancement 158 7.4.4 Conclusion 159 8 Microporation for Enhanced Transdermal Drug Delivery 163Thakur Raghu Raj Singh and Chirag Gujral 8.1 Introduction 163 8.2 High]Pressure Gas or Liquid Microporation 164 8.3 Ultrasound (Phonophoresis and Sonophoresis) Microporation 166 8.4 Iontophoresis 168 8.5 Electroporation 169 8.6 Laser Microporation 170 8.7 Thermal Microporation 171 8.8 RF Microporation 173 8.9 Microneedles 173 8.10 Conclusion 174 9 Microneedle Technology 179Helen L. Quinn, Aaron J. Courtenay, Mary]Carmel Kearney and Ryan F. Donnelly 9.1 Introduction 179 9.2 MN Materials and Fabrication 182 9.3 MN]Mediated Drug Delivery 185 9.3.1 Combinational Approaches 187 9.4 MN Vaccination 188 9.4.1 Polymeric MNs and Vaccination 188 9.4.2 Solid MNs and Vaccination 189 9.4.3 Hollow MNs and Vaccination 190 9.4.4 MN Vaccination Moving Forwards 190 9.5 Further MN Applications 191 9.5.1 Therapeutic Drug Monitoring 192 9.5.2 Cosmetic Applications 193 9.5.3 Other Potential Applications 194 9.6 Patient Factors Relating to MN Use 194 9.6.1 Effects of MN Insertion on the Skin 194 9.6.2 Patient Safety 196 9.6.3 Acceptability to Patients and Healthcare Providers 197 9.6.4 Patient Application 197 9.7 The Next Steps in MN Development 198 9.7.1 Manufacturing Considerations 199 9.7.2 Regulatory Considerations 199 9.7.3 Commercialisation of MN Technologies 200 9.8 Conclusion 201 10 Intradermal Delivery of Active Cosmeceutical Ingredients 209Andrzej M. Bugaj 10.1 Introduction 209 10.2 Emulsions 210 10.2.1 Microemulsions 211 10.2.2 Nanoemulsions 212 10.2.3 Quick]Breaking Emulsions 213 10.2.4 Pickering Emulsions 214 10.2.5 Gel Emulsions 214 10.2.6 Liquid Crystal Emulsions 214 10.2.7 Multiple Emulsions 215 10.3 Vesicular Systems 216 10.3.1 Liposomes 216 10.3.2 Niosomes 221 10.3.3 Sphingosomes 221 10.3.4 Multiwalled Delivery Systems 221 10.4 Solid Particulate Systems 222 10.4.1 Microparticles 222 10.4.2 Solid Nanoparticles 225 10.4.3 Fullerenes 228 10.4.4 Cyclodextrins 228 10.4.5 Fibrous Matrices 229 10.5 Cosmetic Foams 229 10.6 Cosmetic Patches 230 10.7 Cosmeceuticals: The Future 230 11 Commercial and Regulatory Considerations in Transdermal and Dermal Medicines Development 243Marc. B. Brown, Jon Lenn, Charles Evans and Sian Lim 11.1 Introduction 243 11.2 Dermal and Transdermal Product/Device Development 245 11.2.1 Drug Candidate Selection 246 11.2.2 Dosage/Device Form 246 11.2.3 Pre]formulation and Formulation/Device Development 248 11.2.4 Performance Testing 250 11.3 Product Scale]Up and Process Optimisation, Validation and Stability Testing 253 11.3.1 Product Scale]Up, Process Optimisation and Specification Development 253 11.3.2 Analytical Method Validation 253 11.3.3 ICH Stability Testing 254 11.4 The Commercial Future of Transdermal Devices 254 Index 259

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