Spectrum analysis Books

Book SynopsisMass spectrometry has proven its applicability to the measurement of almost any molecule. However, different substances require special knowledge in the respective field and scientists tend to focus on their particular task in collaborations and meetings. Nevertheless, disciplines have become more and more interdisciplinary and scientists now have to acquire knowledge in many scientific fields other than their own. Especially mass spectrometrists, who often find themselves learning about the history of their sample, be it from a zoologist, clinician, microbiologist, or biochemist. This was evident with the rise of proteomics, which reaches across species and research projects, uniting scientists through the methodology. This new book presents research from around the globe in the fields of biomacromolecules such as proteins, DNA, and other biopolymers studied with mass spectrometry.

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Book SynopsisThis book discusses semi-empirical approaches and parametric methods developed for modelling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic spectra and calculation of radiative transition probabilities to direct simulations of dynamical (time-resolved) spectra and spectrochemical analysis of individual substances and mixtures. A number of specific examples and applications presented in this book show the potential of the semiempirical approach for predictive calculations of spectra and solution of inverse spectral problems. It is noteworthy that these advances provide computational insights into developing theories of photoinduced isomer transformations and non-radiative transitions in polyatomic molecules and molecular ensembles, theory of new methods for standardless quantitative spectral analysis.

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Book SynopsisFascinating developments in optical pulse engineering over the last 20 years lead to the generation of laser pulses as short as few femtosecond, providing a unique tool for high resolution time domain spectroscopy. However, a number of the processes in nature evolve with characteristic times of the order of 1 fs or even shorter. Time domain studies of such processes require at first place sub-fs resolution, offered by pulse depicting attosecond localisation. The generation, characterisation and proof of principle applications of such pulses is the target of the attoscience. In this book the interaction of the attosecond laser pulses with matter is investigated. The Proca''s termal equation for laster - matter interaction is formulated and solved. It is shown that for attosecond laster pulses the Proca''s thermal equation can be simplified and thermal Klein-Gordon equation is obtained. The book is divided into six chapters and the Epilogue presents the contemporary status of the attoscience: sub-femtosecond laster-matter interactions, master equations: Proca and Klein-Gordon equations and the perspectives: Attosecond Free Electron Laser (AFEL), LASETRON and Entangled Photon Laser (EPL).

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Book SynopsisThe theses, lectures and solved problems within this book give an introduction to principles of mass spectrometry related to the analysis of biomolecules. The book focuses on MS and MS/MS analysis of peptides, oligosaccharides, lipids, glycoconjugates and polyphenols. The basic properties of modern MS ionization techniques and mass analyzers are presented, as well as appropriate MS methods for each class of biomolecules in modern biomedical scientific research. The biggest part of this book is focused on MS/MS analysis of biomolecules: how the MS and MS/MS data are generated, what are the basic strategies for their structural analysis, as well as how to interpret the respective MS and MS/MS data. This book also covers principles and examples of advanced MS/MS analyses, serving as a platform towards an intermediate level of understanding scientific research carried out in the field of structural MS analysis of biomolecules. It is the authors hope that the reader will be able to understand principles of MS analyses related to their scientific and/or analytical interest, as well as design/help to propose MS and MS/MS experiments, as well as interpret the obtained data. This book is primarily written for students with basic knowledge of general, organic and analytical chemistry, and who are interested in applying MS-based methodologies in biomedical research fields, as well as interested in pursuing a career in mass spectrometry. Therefore it is best suited for senior undergraduate students and first/second year Ph.D. students. However, since MS instrumentation is rapidly adopted on all levels of scientific as well as analytical laboratories, the book should prove useful to scientists as well as analysts interested in applying MS in their upgraded laboratories. The author hopes that the reader, after studying the content presented, will be able to read primary scientific literature containing MS data to learn more about specific topics of interest, as well as be more capable of choosing a MS-related career path. For senior scientists, this book can offer some basic insights related to choosing a post-doc laboratory, or simply easier and more fruitful cooperation with mass spectrometrists.

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Book SynopsisIt has been firmly established over the last quarter century that cosmic dust plays important roles in astrochemistry. The consequences of these roles affect the formation of planets, stars and even galaxies. Cosmic dust has been a controversial topic but there is now a considerable measure of agreement as to its nature and roles in astronomy, and its initiation of astrobiology. The subject has stimulated an enormous research effort, with researchers in many countries now involved in laboratory research and in ab initio computations. This is the first book devoted to a study of the chemistry of cosmic dust, presenting current thinking on the subject distilled from many publications in surface and solid-state science, and in astronomy. The authors discuss the nature of dust, its formation and evolution, the chemistry it can promote on its surfaces, and the consequences of these functions. The purpose of this book is to review current understanding and to indicate where future work is required. Mainly intended for researchers in the field of astrochemistry, the book could also be used as the basis of a course for postgraduate students who have an interest in astrochemistry.Table of ContentsDust-related chemistry in space; Section 1: Defining the chemical and physical nature of interstellar dust: Remote observations of interstellar dust; Models of interstellar dust; Laboratory studies of candidate interstellar dust materials; Section II: The formation of dust and its evolution in the interstellar media of galaxies: Dust formation in stellar environments; Dust evolution in the interstellar medium; Information from solar system dust; Section III Chemically active interstellar dust: Catalysis on the surfaces of bare dust grains; Ice formation on the surfaces of interstellar dust grains: chemical processing of the ice; Section VI Roles of dust in the Universe: The roles of dust in star and planet formation; Dust in the far distant universe; Dust chemistry and astrobiology; Are we nearly there yet?

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Book SynopsisThe field of proteomics has developed rapidly over the past decade nurturing the need for a detailed introduction to the various informatics topics that underpin the main liquid chromatography tandem mass spectrometry (LC-MS/MS) protocols used for protein identification and quantitation. Proteins are a key component of any biological system, and monitoring proteins using LC-MS/MS proteomics is becoming commonplace in a wide range of biological research areas. However, many researchers treat proteomics software tools as a black box, drawing conclusions from the output of such tools without considering the nuances and limitations of the algorithms on which such software is based. This book seeks to address this situation by bringing together world experts to provide clear explanations of the key algorithms, workflows and analysis frameworks, so that users of proteomics data can be confident that they are using appropriate tools in suitable ways.Trade ReviewThis is a timely book for the proteomics researcher in guiding decision trees involved in the informatics pipelines of this rapidly developing field. The book does an excellent job in focusing on that part of the informatics discipline, both at the user interface and behind the scenes algorithms, that is of great importance to developing innovative and effective methods for protein interrogation. -- Taufika Islam Williams * Analytical and Bioanalytical Chemistry *Book’s topic: Proteomics, the comprehensive interrogation of proteins expressed by a living system, has enjoyed expeditious growth and development in recent years, as it brings together a range of informatics themes that fortify and support the everincreasing power of LC-MS/MS platforms to tackle important biological questions. Proteins are the vehicles of change in living cells and understanding them is elemental to understanding molecular biology. The complexity of the proteomics workflow, from sample preparation to LC-MS/MS to bioinformatics analyses, is such thatmore often than not, the intricacies and indeed shortcomings of the bioinformatics software are not carefully considered during data interpretation. This is an unwelcome prospect, given that comprehending the inner workings of living systems can be intimately tied to fluctuating patterns of protein expression,which can only be as thoroughly understood as the cumulative proteomics experiment allows. State-of-the-art sample preparation and LC-MS/MS will only be as biologically informative as the informatics methods with which data are interrogated. Proteome informatics is described as the ever increasing collection of bioinformatics methodologies that can be exercised in the analysis of protein expression. The book Proteome informatics, edited byConradBessant and the 5th volume of the Royal Society of Chemistry on New Developments in Mass Spectrometry, describes the bioinformatics of proteome analyses in the very context of proteomics workflows. It is an opportune discussion by leading experts on the current state of this evolving discipline, highlighting the essential fund of knowledge that will enable the proteomics expert, who may or may not be well-versed in computer science or statistics, to exploit and construct algorithms that can effectively interrogate gigabytes of data, while keeping a sharp focus on the limitations of what such software can reasonably underscore about the system being studied. Contents: This book is divided into four main sections, which follow an introductory chapter on proteome informatics. The first section describes protein identification and begins with manual de novo sequencing to more sophisticated de novo algorithms. The book steers into details of peptide spectrum matching by database search and the alternative spectral library search in use today. Despite the established advantages of the latter, the approach is only as good as the population of the library itself, which invariably limits the identification of experimental peptides and their post-translational modifications (PTMs). Discussion proceeds into peptide-spectrum match (PSM) scoring and validation, a lynchpin of proteome informatics which unequivocally dictates the “goodness of fit” in a given peptide (and subsequently protein) identification. Merits and demerits of common methods are briefly explored. This is proceeded by a chapter on protein grouping, which links identified peptides to identifying proteins. The section concludes with commentary on identification and positioning of the all-important PTMs. Indeed, the hundreds of in vivo PTMs (not to mention the many more possibilities of chemical modifications that may be artificially introduced into the system under investigation) are subject to change with changing cellular milieu, and hence are critical in a comprehensive proteomics study. The second section is dedicated to the quantification of proteins. Algorithms detailing MS1-based quantification are examined in its five components. The central point for such algorithms is the detection and quantification of peptidespecific signal patterns, called features. Peptide- and protein level identification are effected using precursor ion exact mass, charge state, and tandem MS. Chromatographic alignment fine-tunes all runs to a common retention time (RT) coordinate system such that corresponding features will display analogous RTs. -- Taufika Islam Williams * Analytical and Bioanalytical Chemistry - Review part 1 *Internal standard features are then used to derive normalization factors that correct for sample loading disparities and ionization variabilities. Protein-level differential analysis encompasses processes to quantify proteins via constituent peptide analyses, as well as approaches to determine protein regulation disparities across study samples. MS2-based quantification, which exploits abundance data of fragment ions in tandem MS spectra, is then discussed by drawing comparisons between spectral counting and reporter ion-based quantification. Discussion then veers into the bioinformatics support for selected reaction monitoring (SRM), the gold standard for accurate, unambiguous MS-based quantification. The section concludes with a chapter on dataindependent acquisition (DIA), which primarily differs from data-dependent acquisition (DDA) in that the window selection of the first mass analyzer is dynamic during DDA, whereas it is used to scan the entire spectrum during DIA. Data analysis can be tricky in DIA and the chapter does justice in surveying DIA theory, notable DIA methods employed today, and major considerations in data interrogation. The third section details the open source software landscape for bioinformatics in proteomics investigations. A key consideration is data formatting, given the breadth of academic and commercial software that is commonly exercised for proteomics data management. The section proceeds to discuss three major software platforms for proteomics data analysis pipelines: OpenMS (modular solution for proteomics and metabolomics), Galaxy (originally designed for the genomics research community), and R (programming language for statistical computing and graphics). Section 4 takes the reader into the broader territory of integrating proteomics data with that from other studies, particularly genomics and transcriptomics. Proteogenomics, the application of proteomics data to augment genome annotation, does not quite offer the sensitivities featured by RNA-Seq and does exhibit particular bioinformatics challenges. Nevertheless, a major advantage of this field is the successful interrogation of proteins whose exact sequences are missing from generic databases to which they are matched and whose function may have critical bearings on biological phenotype. The authors detail underlying theory, software platforms, data formats, current challenges, and future direction. The section, and indeed the book, concludes with a discussion of the union between proteomics and transcriptomics data or proteome informed by transcriptomics (PIT). While PIT data can be used for genome annotations, the power behind this approach lies in facilitating proteomic analyses in the absence of a reference genome, not to mention the pinpointing of sequence variation and examining such dynamic events as isoform switching. In PIT, the protein database is created from RNA-Seq data. The authors elaborate PIT applications and data management options. Comparison with the existing literature: This book is distinctive in how it frames bioinformatics strictly in its relevance to designing a proteomics experiment. The authors draw upon only that portion of knowledge from key disciplines that intersect with proteomics to better construct sophisticated and robust informatics pipelines. In the last decade, a number of books have addressed bioinformatics as it relates to the rapidly developing field of proteomics, notably Bioinformatics for comparative proteomics edited by Cathy Wu and Chuming Chen (2010), Proteome bioinformatics edited by Simon Hubbard and Andrew Jones (2010), Bioinformatics of human proteomics edited by XiagdongWang (2013), Mass spectrometry data analysis in proteomics edited by Rune Matthiesen (2013), Bioinformatics: genomics and proteomics by Ruchi Singh (2015), Proteome bioinformatics edited by Shivakumar Keerthikumar and Suresh Mathivanan (2016), Exploring genomics, proteomics and bioinformatics by Charles Malkoff (2016), Modern proteomics—sample preparation, analysis and practical applications edited by Hamid Mirzaei and Martin Carrasco (2016), Protein bioinformatics edited by Cathy Wu, Cecilia Arighi and Karen Ross (2017). Some provide a bird’s eye view of informatics as applied to proteomics. Some delve deeper into PTMs, while others focus on database searching aspects, cancer research, human proteins, or the interplay between gene expression and protein expression. Yet others center on proteomics while discussing informatics as a part of the whole experiment or explore specific MS-based methods and data analysis strategies. This book presents the advantage of elaborating important bioinformatics details, both at the user interface and behind the scenes (i.e., software algorithms), that should be carefully considered by the proteomics scientist in experimental design to better understand and interpret the data. Critical assessment: The book performs a thorough assessment of informatics processes and considerations in proteomics. Representative examples of informatics workflows are provided and discussed, but given the breadth of the subject, not all important bioinformatics software that is currently used in proteomics (i.e., Byonic™ by Protein Metrics) was able to receive attention. This is relevant because a detailed comparison of the inner workings of proteomics software in use today would better equip the proteomics researcher to build effective workflows, which is the major purpose of this book. Nevertheless, the discussions of examples that are provided do highlight the considerations of importance when selecting software and of course when using the software in the proteomics experiment. It must be mentioned that Bessant has put together a very useful body of work, harnessing the expertise of over 35 contributing authors to cover a number of very relevant topics in the informatics arena of proteomics science. Some topics are more in-depth than others perhaps not as thorough as they ought to be. There is unavoidable overlap with limited inter-chapter connections. The book would have benefited from additional chapters describing the integration of proteomics data with other metadata experiments (i.e., metabolomics, lipidomics) and the unique bioinformatics challenges they present. Mass spectrometry imaging (MSI), a rapidly emerging and developing field, is not covered in much detail in the context of this book. The particulars of open source software in proteomics, along with protein identification and quantification, are overall, quite helpful. Readership recommendation: The target audience for this book includes scientists and doctoral students using proteomics science to understand biological systems. Given the interdisciplinary nature of proteomics, this book will be of benefit to and of interest to the bioanalytical chemist, biophysicist, biomedical engineer, biologist, and indeed the biostatistician. The book is constructed in such a manner that it includes enough introductory material for those new to proteome analysis, as well as enough depth and details for experts and specialists. No doubt, it offers a very useful fund of knowledge to the proteomics researcher. Summary: Proteomics research is inherently multidisciplinary in its workflows, as it brings together concepts from chemistry, engineering, computer science, biochemistry, statistics, mathematics, and biology to understand protein expression. This is a timely book for the proteomics researcher in guiding decision trees involved in the informatics pipelines of this rapidly developing field. The book does an excellent job in focusing on that part of the informatics discipline, both at the user interface and behind the scenes algorithms, that is of great importance to developing innovative and effective methods for protein interrogation. Informatics is placed squarely within the framework of proteomics and this will be most beneficial indeed for the target audience. -- Taufika Islam Williams * Analytical and Bioanalytical Chemistry - Review part 2 *by Charles Malkoff (2016), Modern proteomics—sample preparation, analysis and practical applications edited by Hamid Mirzaei and Martin Carrasco (2016), Protein bioinformatics edited by Cathy Wu, Cecilia Arighi and Karen Ross (2017). Some provide a bird’s eye view of informatics as applied to proteomics. Some delve deeper into PTMs, while others focus on database searching aspects, cancer research, human proteins, or the interplay between gene expression and protein expression. Yet others center on proteomics while discussing informatics as a part of the whole experiment or explore specific MS-based methods and data analysis strategies. This book presents the advantage of elaborating important bioinformatics details, both at the user interface and behind the scenes (i.e., software algorithms), that should be carefully considered by the proteomics scientist in experimental design to better understand and interpret the data. Critical assessment: The book performs a thorough assessment of informatics processes and considerations in proteomics. Representative examples of informatics workflows are provided and discussed, but given the breadth of the subject, not all important bioinformatics software that is currently used in proteomics (i.e., Byonic™ by Protein Metrics) was able to receive attention. This is relevant because a detailed comparison of the inner workings of proteomics software in use today would better equip the proteomics researcher to build effective workflows, which is the major purpose of this book. Nevertheless, the discussions of examples that are provided do highlight the considerations of importance when selecting software and of course when using the software in the proteomics experiment. It must be mentioned that Bessant has put together a very useful body of work, harnessing the expertise of over 35 contributing authors to cover a number of very relevant topics in the informatics arena of proteomics science. Some topics are more in-depth than others perhaps not as thorough as they ought to be. There is unavoidable overlap with limited inter-chapter connections. The book would have benefited from additional chapters describing the integration of proteomics data with other metadata experiments (i.e., metabolomics, lipidomics) and the unique bioinformatics challenges they present. Mass spectrometry imaging (MSI), a rapidly emerging and developing field, is not covered in much detail in the context of this book. The particulars of open source software in proteomics, along with protein identification and quantification, are overall, quite helpful. Readership recommendation: The target audience for this book includes scientists and doctoral students using proteomics science to understand biological systems. Given the interdisciplinary nature of proteomics, this book will be of benefit to and of interest to the bioanalytical chemist, biophysicist, biomedical engineer, biologist, and indeed the biostatistician. The book is constructed in such a manner that it includes enough introductory material for those new to proteome analysis, as well as enough depth and details for experts and specialists. No doubt, it offers a very useful fund of knowledge to the proteomics researcher. -- Taufika Islam Williams * Analytical and Bioanalytical Chemistry - Review part 3 *Table of ContentsIntroduction to Proteome Informatics; De Novo Sequencing; Peptide-Spectrum Matching; PSM Scoring and Validation; Protein Grouping; Identification and Localisation of Post Translational Modifications; Algorithms for MS1-Based Quantitation; Algorithms for MS2-Based Quantitation; Informatics Solutions for Selected Reaction Monitoring; Data Analysis for Data Independent Acquisition; Mining Proteomics Repositories; Data Formats of the Proteomics Standards Initiative; OpenMS; Using Galaxy for Proteomics; R for Proteomics; Proteogenomics: Proteomics for Genome Annotation; Proteomics Informed by Transcriptomics; Subject Index

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Book SynopsisVibrational biomedical spectroscopy, near field methods and many aspects of associated biophotonics have advanced significantly in recent years. Diagnostic and prognostic tools based on these new technologies have the potential to revolutionise our clinical systems leading to improved patient outcome, more efficient public services and significant economic savings for healthcare providers and society. This meeting brings together scientists researching vibrational spectroscopy and the development of clinically relevant diagnostic tools to discuss the current challenges and emerging opportunities in this field.Table of ContentsSpectral Pathology; Single Cell Analysis/Data Handling; Clinical Spectroscopy; Biofluids and Other Techniques.

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Book SynopsisThis book describes different theoretical models developed to identify the near and mid infrared (IR) spectra of diatomic molecules isolated in the gas phase or subjected to environmental constraints, useful for the study of environmental sciences, planetology and astrophysics. The applications presented show how molecular interactions modify the near and mid IR spectra of isolated diatomics under the effect of pressure, a nano-cage (substitution site, Clathrate, Fullerene, Zeolite) or surfaces, to identify the characteristics of the perturbing environment.Table of ContentsForeword ix Preface xi Chapter 1. Generalities on Diatomic Molecules 1 1.1. Generalities on detecting diatomic molecules 2 1.1.1. Radiation–matter interaction for detection 2 1.1.2. Diatomic molecules: observation, analysis and interpretation 5 1.2. Hamiltonian of a diatomic molecule 9 1.3. Symmetry properties of a diatomic molecule 14 1.3.1. Group of symmetry 14 1.3.2. Symmetry of the electronic states 19 1.3.3. Symmetry of the total wave functions 22 1.4. Example of the diatomic molecule with two electrons H2, HD, D2 29 1.4.1. Hamiltonian of the isotopologues 29 1.4.2. BO approximation 32 1.4.3. Adiabatic representation 35 1.4.4. Diabatic representation 35 1.5. Conclusion 36 1.6. Appendix 37 Chapter 2. Energy Levels of a Diatomic Molecule in Gaseous Phase 41 2.1. Introduction 42 2.2. Pure vibration movement of a diatomic molecule 43 2.2.1. Harmonic oscillator: classical processing 44 2.2.2. Harmonic oscillator: quantum aspect 47 2.2.3. Transitions between two vibrational levels: selection rules 51 2.2.4. “Creation” and “annihilation” operators 54 2.2.5. Anharmonic oscillator 56 2.2.6. Contact transformation method 60 2.3. Rotation movement of a rigid diatomic molecule 67 2.3.1. Free rigid rotor: classical processing 67 2.3.2. Free rigid rotor: quantum aspect 68 2.3.3. Transitions between rotational levels: selection rules 72 2.4. Vibration–rotation coupling of a free diatomic molecule 73 2.4.1. Non-rigid rotor 73 2.4.2. Rovibrational transitions: selection rules 74 2.5. Appendix 76 2.5.1. The commutators 76 2.5.2. Expressions of pn and qn in terms of the operators a and a† 76 2.5.3. Matrix elements of pn and qn 77 2.5.4. Matrix of rotation and rotational transitions 80 Chapter 3. Profile and Shape of Spectral Lines 83 3.1. Introduction 84 3.2. Semiclassical model of calculating the broadening parameters of spectral lines 85 3.2.1. General description of the interacting physical system 85 3.2.2. General expression of the profile of a spectral line 86 3.2.3. Consequences of the invariance of the Zwanzig relaxation operator under rotation 91 3.2.4. Semiclassical context for calculating the relaxation matrix 93 3.2.5. Broadening parameter according to the diffusion operator 97 3.2.6. Calculation of the differential cross-section S(b, v) 98 3.2.7. Interaction potential energy 102 3.2.8. Relative trajectory of the molecules 107 3.2.9. Expression of S(b,v) in terms of resonance functions 112 3.3. True shape, profile and intensity of an absorption line 115 3.4. Line profile 116 3.4.1. Lorentz profile 117 3.4.2. Gauss profile 118 3.4.3. Voigt profile 119 3.4.4. Galatry, Nelkin–Ghatak and Rautian–Sobelmann profiles 120 3.5. Conclusion 121 3.6. Appendix 122 3.6.1. Liouville formalism 122 3.6.2. The Clebsch–Gordan coefficients and the Wigner 3j symbols 123 3.6.3. The terms of the differential cross-section expansion S(b,v) 124 Chapter 4. Energy Levels and Spectral Profile of a Diatomic Molecule in Condensed Phase 127 4.1. Introduction 127 4.2. Inclusion model 129 4.2.1. Binary interaction energy 130 4.2.2. Lakhlifi–Dahoo inclusion model 137 4.3. Rare gas nanocage 138 4.3.1. The rare gases in the solid state138 4.3.2. Dynamics of the perfect fcc lattice (Bravais lattice) 141 4.3.3. Green function of the perfect monoatomic crystal 144 4.4. Inclusion of a molecule in a rare gas matrix 145 4.4.1. Deformation method 145 4.4.2. Equilibrium of the doped crystal 148 4.5. General Hamiltonian and separation of the movements 150 4.5.1. Hamiltonian of the system 150 4.5.2. Separation of the optical system’s movements and the bath in the rigid matrix approximation 152 4.5.3. Vibrational mode 153 4.5.4. Orientational modes 155 4.5.5. Active optical system 163 4.5.6. Translational modes 163 4.5.7. Optical modes – bath coupling 166 4.6. Infrared absorption coefficient 167 4.6.1. General expression 167 4.6.2. Heisenberg representation 168 4.6.3. Averages and correlation functions 172 4.6.4. Bar spectrum or Dirac spectrum 174 4.6.5. Spectral profile 175 4.7. Conclusion 176 4.8. Appendix 177 4.8.1. Expression of the dispersion–repulsion contribution of the energy of truncated binary interaction in the fourth order 177 4.8.2. Rotation matrix 178 4.8.3. Eigenvalues correction of the orientation Hamiltonian 178 4.8.4. Eigenvalues correction of the orientation Hamiltonian 178 Chapter 5. Applications to HCl, CO, O2 and N2 179 5.1. The HCl heteronuclear molecule isolated and trapped in a matrix 179 5.1.1. Molecule in the gaseous phase 179 5.1.2. Molecule trapped in rare gas matrix 181 5.2. Lidar probing of terrestrial homonuclear molecules N2 and O2 183 5.3. The heteronuclear molecule CO trapped in a matrix and absorbed on graphite substrate (1000) at a low temperature 187 5.3.1. Molecule trapped in a rare gas matrix 187 5.3.2. Molecule adsorbed on the graphite substrate 189 5.3.3. Molecule–graphite interaction energy 191 5.3.4. Adsorption observables at a low temperature 192 5.4. Conclusion 196 Bibliography 197 Index 207

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Book SynopsisAnalytical Applications of Ionic Liquids reviews the current research in analytic chemistry, covering subjects as diverse as separation science, chromatography, spectroscopy and analytical electrochemistry.As scientific developments have moved into the 21st century, they have increasingly had to take into account the effects on the environment, both locally and globally. Because of this, the search for applications of ionic liquids is growing in every area of analytical chemistry. Here, material is presented by specialists, giving a critical overview of the current literature surrounding this increasingly prominent topic. Analysis is carried out on latest achievements and applications, followed by critical discussion of possible future developments.As well as stimulating further research among established analytical chemists, this book can also be used for undergraduate and graduate courses on chemistry and chemical technology.

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Book SynopsisSurface enhanced Raman scattering (SERS) might be one of the most impressive effects to demonstrate the power of plasmonic approaches in spectroscopy and became one of the 'triggers' for the rapidly emerging field of plasmonics.This book provides a review of some recent developments in SERS, such as tip enhanced Raman scattering (TERS), reports new experimental observations, sophisticated new SERS-active structures and substrates, new theoretical insight to explain the effect as well as exciting applications in various fields such as analytical science, biomedicine and nanotechnology.Written for graduate students and established researchers looking for inspiration for future work, its interdisciplinary nature makes the book suitable for readers in the fields of chemistry, physics, biology, medicine, nanotechnology and materials science.

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Book SynopsisCapillary electrophoresis–mass spectrometry (CE-MS) has become a very useful analytical technique for the profiling of highly polar and charged metabolites in biological samples. In this book, the unique features of CE-MS for metabolomics studies are highlighted including CE separation modes, capillary coatings and practical aspects of CE-MS coupling alongside a comprehensive overview of recent technological developments and applications. CE-MS can be considered a relatively new technique in the field of metabolomics and it is therefore important to inform the scientific community about the possibilities of advanced CE-MS approaches for metabolomics studies. This book outlines the potential of this technique for researchers working in metabolomics, bioanalytics and biomarker analysis.Table of ContentsCapillary Electrophoresis–Mass Spectrometry for Metabolomics - From Metabolite Analysis to Metabolic Profiling; CE-MS Workflows for Metabolomics: A Focus on Sample Preparation; Capillary Electrophoresis–Mass Spectrometry Using Non-covalently Coated Capillaries for Metabolic Profiling of Biological Samples; Capillary Electrophoresis–Mass Spectrometry for Metabolomics Using New Interfacing Designs; Stacking or On-line Sample Concentration in CE-MS for Metabolomics; On-line Solid-phase Extraction Capillary Electrophoresis–Mass Spectrometry and Data Analysis Approaches for Metabolomics; CE-MS for Anionic and Cationic Metabolic Profiling: System Optimization and Applications; CE-MS for Metabolomics: A Comparison with Other Techniques; Potential of CE-MS for Chiral Metabolic Profiling; Single-cell Metabolomics with Capillary Electrophoresis–Mass Spectrometry; Capillary Electrophoresis-Mass Spectrometry for Lipid Analysis; Multisegment Injection–Capillary Electrophoresis–Mass Spectrometry: A Robust Platform for High Throughput Metabolite Profiling with Quality Assurance; Subject Index

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Book SynopsisMass spectrometric techniques have developed over recent years to offer ever increasing solutions to solving problems in food processing and packaging. Even the smallest amount of contamination in food can cause a problem for food production companies, thus they are keen to find speedy and efficient quality control methods. This book outlines how ingredients and their interrelationship with processing and packaging have developed with the exploitation of mass spectrometry and gives practical protocols to stake holders showing the flexibility of this technique. With huge relevance worldwide, this book will appeal to food packaging scientists and mass spectrometry practitioners alike.Trade ReviewThis book must be an essential purchase for all chemists in the food industry but it also contains a considerable amount of useful information on techniques for all analytical chemists. -- Edward R. Adlard * Chromatographia, https://doi.org/10.1007/s10337-019-03770-5 *Table of ContentsRisk Assessment of Plastic-based Food Contact Materials: Focus on Polyolefins; Food Contact Paper and Paperboard: Examples of Gas and Liquid Chromatography Determinations; Additives, Inks and Other Migrant Substances in Food Contact Materials; Adhesives in Food Packaging; Volatile Compounds Through and from Packaging; Migration and Sensory Changes in Packaged Food Products; Risk Assessment of Plastic Packaging for Food Applications; Non-target/High-resolution Mass Spectrometric Strategies Combined with Proper Data Handling and Software Elaboration Applied to Food Contact Materials Issues; Migration of Nanomateials from Food Contact Materials; Solutions Commonly Applied in Industry and Outsourced to Expert Laboratories; Subject Index

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Book SynopsisTen years after the first volume, this book highlights the important contribution Raman spectroscopy makes as a non-destructive method for characterising the chemical composition of objects with archaeological and historical importance. The original book was ground-breaking in its concept, but the past ten years have seen some advancement into new areas, consolidation of some of the older ones and novel applications involving portable instrumentation, on site in museums and in the field. This new volume maintains the topic at the cutting edge, the Editors have approached prominent contributors to provide case-studies sorted into themes. Starting with a Foreword from the British Museum Director of Scientific Research and an Introduction from the Editors, which offer general background information and theoretical context, the contributions then provide global perspectives on this powerful analytical tool. Aimed at scientists involved in conservation, conservators and curators who want to better understand their collections at a material level and researchers of cultural heritage.Table of ContentsAnalytical Raman Spectroscopy of Inks; Raman Spectroscopic Analysis of Romano-British Wall Paintings: A Comparison Between Geographically Different Sites at the Northern Fringe of the Roman Empire; Evidence of Pentimenti for the Authentication of Paintings: A Challenge for Analytical Science at the Interface with Art History; Dancing on Eggshells: A Holistic Analytical Study of a Ballet Dancer on Regency Porcelain; Pigments and Colourants; Micro Raman Spectroscopy of Epipalaeolithic Decorated Pebbles from Arroyo Moreras 2 (Parque Darwin, Madrid); Raman Microscopy as a Primary Technique for Identifying Micro-residues Related to Tool-use on Prehistoric Stone Artefacts; Biological Materials of Significance to Cultural Heritage; Discrimination of Contraband Ivories Using Long Wavelength Portable Raman Instrumentation; Micro-Raman and Provenance Studies: The Case of Levantine Ceramics; Raman Spectroscopy for the Identification of Materials in Contemporary Painting; Application of Micro-spatially Offset Raman Spectroscopy to Street Art Paintings; Raman Spectroscopy as a Cultural Heritage Forensic Tool; Outdoor Bronze and Its Protection; Analysis of the Degradation of Medieval Mural Paintings in the Open Air Abandoned Church of Ribera, North of Spain; Miniaturized Raman Spectrometers Applied to Gemstone Analyses on Works of Art; New Case Studies: Diamonds, Jades, Corundum and Spinel; The Cultural Meanings of Color: Raman Spectroscopic Studies of Red, Pink, and Purple Dyes in Late Edo and Early Meiji Period Prints; Raman Spectroscopy Applied to the Analysis of Typomorphic Minerals in Various Provenance Investigations of Cultural Heritage Objects; Pitfalls in Raman Spectroscopy Applied to Art and Archaeology: A Practical Survival Guide for Non-specialists; Subject Index

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Book SynopsisOver the last 10 years, the field of plasmonic research has emerged as an extremely promising technology with several main fields of application: information technologies, energy, high-density data storage, photovoltaics, chemistry, biology, medicine and security. The main focus up to a few years ago was on the ability of plasmonic nanostructures to generate localized regions of highly concentrated electromagnetic fields, however more recently it has also been realized that the electron part of plasmonic excitations can also be exploited in the physical and chemical sciences. Fascinating proof-of-concept applications have over the last three years been demonstrated in areas such as surface-enhanced catalysis (water splitting), photodetectors without bandgaps (Schottky junctions), and nanoscale control over chemical reactions. These applications as well as the most recent breakthroughs and key challenges in this multidisciplinary and dynamic field are the focus of this Faraday Discussion, offering the perspectives of physicists, chemists and ab-initio theoreticians. In this volume the topics covered include: Dynamics of hot electron generation in metallic nanostructures Theory of hot electrons New materials for hot electron generation Applications in catalysis, photochemistry, and photodetectionTable of ContentsDynamics of Hot-electron Generation in Metallic Nanostructures; Theory of Hot-electrons; New Materials for Hot-electron Generation; Applications in Catalysis, Photochemistry, and Photodetection

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Book SynopsisMetabolomics and proteomics allow deep insights into the chemistry and physiology of biological systems. This book expounds open-source programs, platforms and programming tools for analysing metabolomics and proteomics mass spectrometry data. In contrast to commercial software, open-source software is created by the academic community, which facilitates the direct interaction between users and developers and accelerates the implementation of new concepts and ideas. The first section of the book covers the basics of mass spectrometry, experimental strategies, data operations, the open-source philosophy, metabolomics, proteomics and statistics/ data mining. In the second section, active programmers and users describe available software packages. Included tutorials, datasets and code examples can be used for training and for building custom workflows. Finally, every reader is invited to participate in the open science movement.Table of ContentsIntroduction; Mass Spectrometry Data Operations and Workflows; Metabolomics; Proteomics; Statistics, Data Mining and Modeling; OpenMS and KNIME for Mass Spectrometry Data Processing; Metabolomics Data Analysis Using MZmine; Pre-processing and Analysis of Metabolomics Data with XCMS/R and XCMS Online; Statistical Evaluation and Integration of Multi-omics Data with MetaboAnalyst; Modular metaX Pipeline for Processing Untargeted Metabolomics Data; Metabolite Annotation With CEU Mass Mediator; Metabolite Annotation Using In Silico Generated Compounds: MINE and BioTransformer; Trans-Proteomic Pipeline for the Identification, Validation, and Quantification of Proteins; Quantitative Proteomics Data Analysis with PANDA, LFAQ and PANDA-view; Proteomic Workflows with R/R Markdown; Python in Proteomics; Mass Spectrometry Development Kit (MSDK): a Java Library for Mass Spectrometry Data Processing; MASSyPup64: Linux Live System for Mass Spectrometry Data Processing; Cross-platform Software Development and Distribution with Bioconda and BioContainers; Concluding Remarks and Perspectives

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Book SynopsisBreaking down large biomolecules into fragments in a controlled manner is key to modern biomolecular mass spectrometry. This book is a high-level introduction, as well as a reference work for experienced users, to ECD, ETD, EDD, NETD, UVPD, SID, and other advanced fragmentation methods. It provides a comprehensive overview of their history, mechanisms, instrumentation, and key applications. With contributions from leading experts, this book will act as an authoritative guide to these methods. Aimed at postgraduate and professional researchers, mainly in academia, but also in industry, it can be used as supplementary reading for advanced students on mass spectrometry or analytical (bio)chemistry courses.Table of ContentsModern Mass Spectrometry and Advanced Fragmentation Methods; Mechanism and Implementation of Electron Capture and Electron Transfer Dissociation; ECD/ETD for Sequencing of Peptides and Denatured Proteins; Structural Studies Using Electron-Based Fragmentation Methods and Chemical Labelling of Proteins; Investigating 3D Structures of Native Proteins and Complexes through Electron-Based Dissociation; Electron Detachment Dissociation (EDD) and Negative Electron Transfer Dissociation (NETD); Electron Photodetachment and the Radical Fragmentation Route for Negative Ions; Elucidating Biomolecular Structure through Bond-Selective Radical Fragmentation; Structural Analysis of Lipids Using Advanced Tandem MS Methods; Photoactivation and Dissociation in Biomolecular Mass Spectrometry; Surface-induced Dissociation in Biomolecular Mass Spectrometry

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Book SynopsisThe efficient analysis of polar and charged metabolites in biological samples remains a huge challenge in the field of metabolomics. Over the past years, novel mass spectrometry-based analytical tools have been developed to enable the sensitive and efficient profiling of polar ionogenic metabolites in various biological samples. This book gives the reader a comprehensive overview of these recent technological developments. Topics covered include the use of chemical labelling strategies for allowing the analysis of polar metabolites using reversed-phase liquid chromatography–mass spectrometry (RPLC-MS) and the latest methodological developments in RPLC-MS, hydrophilic interaction liquid chromatography (HILIC)-MS and ion-pair LC-MS approaches. Attention is also paid to developments in nano-LC-MS and capillary electrophoresis–mass spectrometry methods specifically for profiling polar metabolites in small volume biological samples. The utility of ion-mobility MS and NMR spectroscopy will also be outlined. Sample preparation is the key part in the analytical workflow employed for metabolomics. Therefore, ample emphasis will be given on recent solid-phase extraction and solid-phase micro-extraction methods. Finally, analytical techniques for chiral metabolic profiling will also be considered. Discussing the state-of-the-art of the proposed topics in one single book for probing the polar metabolome, using relevant examples, is unique and needed in the metabolomics field. This book has relevance and appeal to an international audience of analytical and biomedical researchers in industry and academia.Table of ContentsState-of-the-art in LC–MS Approaches for Probing the Polar Metabolome; Chemical Derivatization for Polar Metabolome Analysis; Ion Pair Liquid Chromatography–Mass Spectrometry for Probing the Polar Metabolome; Hydrophilic Interaction Chromatography–Mass Spectrometry (HILIC–MS) Approaches for Probing the Polar Metabolome; Advances in Solid Phase Microextraction (SPME) for Metabolomics; State-of-the-art Capillary Electrophoresis Mass Spectrometry Methods for Analyzing the Polar Metabolome; Ion Mobility–Time-of-flight Mass Spectrometry and Applications for Metabolomics; NMR Approaches for Probing the Polar Metabolome; State-of-the-art Mass Spectrometry-based Approaches to Explore the Polar Metabolome: Alzheimer’s Disease as a Case Study; Analytical Techniques for Material-limited Metabolomics: Recent Developments and Applications; More with Less: Single-cell Metabolomics by Mass Spectrometry; Chiral Metabolomics

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Book SynopsisOver the last decade, the use of ion mobility separation in combination with mass spectrometry analysis has developed significantly. This technique adds a unique extra dimension enabling the in-depth analysis of a wide range of complex samples in the areas of the chemical and biological sciences. Providing a comprehensive guide to the technique, each chapter is written by an internationally recognised expert and with numerous different commercial platforms to choose from, this book will help the end users understand the practicalities of using different instruments for different ion mobility purposes. The first section provides a detailed account of the fundamentals behind the technique and the current range of available instrumentation. The second section focusses on the wide range of applications that have benefitted from ion mobility – mass spectrometry and includes topics taken from current research in the pharmaceutical, metabolomics, glycomics, and structural molecular biology fields. The book is primarily aimed at researchers, appealing to practising chemists and biochemists, as well as those in the pharmaceutical and medical fields.Table of ContentsIon Mobility–Mass Spectrometry: an Overview; Calculation of Momentum Transfer Cross-sections; Fundamentals of Uniform-field Drift Tube Ion Mobility and Collision Cross Section; Travelling Wave Ion Mobility Separation: Basics and Calibration; Trapped Ion Mobility Spectrometry – Basics and Calibration; Field Asymmetric Ion Mobility Spectrometry (FAIMS) for Advanced Mass Spectrometry; Computational Approaches for Processing Native Ion Mobility–Mass Spectrometry Data; CCS for Modelling 3D Structures; Ion Spectroscopy Coupled to Ion Mobility–Mass Spectrometry; Ion Mobility–Mass Spectrometry of Pharmaceuticals; Ion Mobility Spectrometry in Mass Spectrometry Imaging; Ion Mobility–Mass Spectrometry in Metabolomics Studies; The Role of Ion Mobility for Antibody Characterisation: A Biopharmaceutical Perspective; Insights into Membrane Protein Structure and Function by Means of Ion Mobility-Mass Spectrometry; Conformational Characterisation of Biomolecules; Advanced IM-MS-based Approaches for Protein Analysis: Collision-induced Unfolding (CIU) and Hyphenation of Liquid Chromatography to IM-MS; Ion-Mobility-Mass Spectrometry of Nucleic Acids; Glycomics and Ion Mobility;

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Book SynopsisElectron paramagnetic resonance (EPR) applications remain highly significant in modern analytical science and this volume compiles critical coverage of developments in the recent literature. The topics covered in this volume describe contrasting types of EPR application, including rapid scan EPR, using the EPR toolkit to investigate the structural dynamics of membrane proteins and pulse dipolar EPR spectroscopy for investigating biomolecular binding events. An additional chapter reviewing the PARACAT collaboration from the EU has also been included. Providing a snapshot of the area by a handpicked group of researchers at the cutting-edge of the field, this book is a useful addition to any library supporting this research.Table of ContentsPreface; Paramagnetic Species in Catalysis Research: A Unified Approach Towards (the Role of EPR in) Heterogeneous, Homogeneous and Enzyme Catalysis; Advanced EPR Spectroscopy for Investigation of Biomolecular Binding Events; Using Pulsed EPR in the Structural Analysis of Integral Membrane Proteins; Recent Contributions of EPR to Nitrone and Nitroxide Chemistry; Molecules as Qubits, Qudits and Quantum Gates; Continuous-wave rapid scan EPR; High-Frequency EPR: Current State and Perspectives

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Book SynopsisThis book gathers, in a single resource, knowledge about matrix-assisted laser desorption ionisation (MALDI) mass spectrometry imaging. It includes fundamentals in the MALDI ionisation process, different source geometries and capabilities, detection systems and the latest research and applications in the range of –omics area as well as other broader areas. Chapters will touch on dedicated sample preparation protocols specific for the class of compounds of interest, instrumentation used with strengths and current limitations, strategies for structural analysis and identification and applications. It will be a welcomed addition to the literature in this fast-moving field and provide a guide to new innovations and applications especially in metabolomics and proteomics. With contributions from leading experts, this book will be an authoritative guide to this method. Aimed at postgraduate and professional researchers, in academia and in the industrial market where it has direct application to clinical research. It will be a supporting volume for those just entering the field as well as experienced practitioners.Trade Review'It is a very well presented, clearly written, and comprehensive book, offering a good balance between theoretical descriptions of ionisation mechanisms and instrumental setups and broad practical descriptions of application areas.' 'is a long overdue addition to the relevant literature and T. Porta Siegel et al. have made an excellent and comprehensive contribution to the MSI and MALDI MS field. I can highly recommend reading this book for prospective, new, and seasoned MSI users.' -- Nicole Strittmatter, Technische Universität München, Germany * Analytical and Bioanalytical Chemistry, https://doi.org/10.1007/s00216-022-04127-y *Table of ContentsAn Introduction to MALDI Ionization Mechanisms for Users of Mass Spectrometry Imaging; MALDI Mass Spectrometry Imaging - Past, Present and Future Challenges; Instrumentation for MALDI-MSI – Part I Ionization Sources and Design; Instrumentation for MALDI-MSI – Part II Detection Systems; Sample Preparation of Biological Tissues for MALDI-MSI; Quantitative MSI: A Review of Biomarker and Drug Quantifications Using Mass Spectrometry Imaging; A Glimpse into the Local Metabolic State of Cells and Tissues – Spatial Metabolomics by MALDI-MSI; MALDI-MSI in Lipidomics; MALDI Mass Spectrometry Imaging of Neuropeptides; MALDI Mass Spectrometry Imaging and Spatially-resolved Proteomics; The Role of Informatics and Data Analysis in MALDI Mass Spectrometry Imaging; MALDI-Mass Spectrometry Imaging for Microbiology; MALDI-MSI in Drug Discovery and Development; MALDI-MSI in the Forensic arena; MALDI-MSI for Toxicological Evaluation of Environmental Pollutants; MALDI-MSI in the Clinical Landscape; MALDI-MSI for Eye Diseases; Correlative Multimodal MSI – Imaging Across the Scales

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Book SynopsisServing as an authoritative guide to glycoprotein analysis, this book is written by internationally recognised experts in the field and discusses real-world applications across the life sciences.

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Book SynopsisTechnical advances in probing surface chemistry with photoelectron spectroscopy under ambient pressures and at buried interfaces enables us to capture information on the chemical state under conditions close to real life applications. Meanwhile time-resolved XAS and XES provide the capability of capturing snapshots of the electronic structure of surface states in the femtosecond time regime allowing us to probe reaction pathways with unprecedented precision. There is also a transformation in access to these techniques. These new approaches are changing our understanding of surface chemistry in an extremely diverse range of applications, from device manufacture to in-vivo sensing to catalysis. It is very timely to consider this new knowledge emerging and explore the potential applications of these tools to other areas. Join international leaders in the field as they explore and exchange ideas about the key aspects of surface science, helping to develop the roadmap to shape the surface chemistry landscape for the years ahead. The topics covered include: In-situ methods: discoveries and challenges Buried interfaces Time resolved surface analysis (kinetic and molecular timescales) Future directionsTable of ContentsIn-situ methods: discoveries and challenges;Buried interfaces;Time resolved surface analysis (kinetic and molecular timescales);Future directions

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Book SynopsisIn the human body, there are millions of living microorganisms involved in protecting the body from invaders, helping digestion and regulating moods, but there are also harmful pathogens that cause infectious diseases. For instance, the coronavirus (COVID-19) has caused considerable loss of life since its outbreak. Comprehensive analysis and characterization of microbes is of significant importance to understand the function and role of microorganisms, and rapid detection and identification of unknown pathogens are essential in early diagnosis, treatment monitoring and personalized medicine. Mass spectrometry is a technique to ionize molecules and detect the mass-to-charge ratio of the generated ions. The technique is widely used in hospitals for pathogenic bacteria identification, as well as in environmental science and food science for biosafety control. This book summarizes the most recent development of mass spectrometry techniques in microbial analysis, including mass spectrometry-based microbial identification, bacterial antimicrobial resistance study, data mining algorithm development, omics for microbial research, applications in clinical diagnosis, environmental science and food science, and more. It will guide researchers in the field, and those who are about to enter the field, in the most appropriate methods to characterize microbes and enable their detection.Table of ContentsIntroduction of Mass Spectrometry-based Microorganism Detection;MALDI-TOF Mass Fingerprinting for Rapid Identification of Bacteria (Experimental Procedures);MALDI-TOF Mass Fingerprinting for Rapid Identification of Bacteria (Data Analysis and Algorithm Development);Ambient Ionization Mass Spectrometry for Microbial Analysis;Nucleic Acid Amplification Coupling with Mass Spectrometry Detection for Microbial Identification;Proteomics Analysis of Bacteria for Identification and Antimicrobial Resistance Analysis;Metabolomics as a Tool for Phenotypic Characterization and Strain Improvement;Integrated Analysis of Bacteria for Identification, Phenotyping, and AST Using Mass Spectrometry, Machine Learning, and Multi-omics Analysis;Rapid Detection and Evolution of SARS-CoV-2 and Other Viruses with High Resolution Mass Spectrometry;Mass Spectrometry-based Proteomics of Eukaryotes;Mass Spectrometry Imaging in Microbiology;Identification of Microorganisms by Mass Spectrometry in Clinical Microbiology Laboratory;Mass Spectrometry-based Microbial Identification and Profiling for Environmental Science;Mass Spectrometry (MS)-based Bacterial Identification in Food Industry

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Book SynopsisMass spectrometry is one of the most versatile analytical techniques due to the vast range of analytes that it can detect and quantify and, as such, for its contribution to a significant number of life science fields. The legal and forensics community has certainly benefited from this technique, which has been able to provide reliable evidence in court cases. Liquid Chromatography/Gas Chromatography–Mass Spectrometry (LC/GC–MS) still have a dominant role in the provision of forensic intelligence. However, in the past decade new and exciting MS-based techniques have emerged and are or have evolved to be at an operational deployment maturity, enabling either fast, ambient, non-destructive, or portable screening (or encompass all of these features). In this book, developments of LC–MS and GC–MS based techniques are covered with respect to operational practice and new applications, accompanied by other MS-based techniques that are increasing forensic opportunities and that operate on a variety of evidence types. Whilst the underpinning working principles of each relevant mass spectrometry technique are summarised, each chapter primarily focuses on its implementation in criminal investigation and court cases. In the last chapters, this book additionally covers emerging MS technologies that are at the beginning of their operational implementation journey as well as niche applications outside the fields of traditional forensic science but with a clear potential to impact future investigations (forensics beyond the courtroom). This book provides an up-to-date reference for the mass spectrometry-based tools that are currently available both as established and as emerging methods within forensic practice. It will help casework commissioning managers and forensic providers worldwide to make more informed decisions as to the forensic strategy and workflow when examining exhibits. It is also recommended to postgraduates and early career investigators with reference to the contribution that these techniques and methods could make if applied to classic forensic science practice.Table of ContentsThe Application of Mass Spectrometry to Explosive Casework: Opportunities and Challenges;The Application of Isotope Ratio Mass Spectrometry to Forensic Casework;ICP MS and IRMS for Elemental and Isotopic Forensic Investigations;Mass Spectrometry Methods for Securing Road Traffic Drugs and Casework Toxicology Convictions;Gas Chromatography Mass Spectrometry Based Approaches for the Analysis of Seized Drugs;AccuTOF-DART for Rapid Presumptive Screening of Drugs of Abuse;Emerging Technologies: Use of Matrix Assisted Laser Desorption Ionisation Mass Spectrometry for the Analysis of Fingermark and Blood Evidence;Emerging Technologies: Use of Secondary Ion Mass Spectrometry for the Analysis of Forensic Evidence;Transferable Mass Spectrometry Methods – Sustainable Forensic Intelligence: Mass Spectrometry-based Methods for Monitoring Fentanyl-related Substances in Wastewater-based Epidemiology;Transferable Mass Spectrometry Methods: Examination of Authenticity in Artwork;Transferable Mass Spectrometry Methods: Forensics in Time: Palaeoproteomics

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Book SynopsisSpectroscopic Properties of Inorganic and Organometallic Compounds: Techniques, Materials and Applications provides a unique source of information in an important area of chemistry.Table of ContentsPreface; The Inorganic Chemistry of Surface Enhanced Raman Scattering; IR spectroscopy of Clay minerals and Nanocomposites; Applications of XPS to the study of inorganic compounds; Applications of solvation/MQMM in inorganic chemistry; Electrochemical methods in bioinorganic chemistry; Spectroscopic studies of Electrode reactions and processes; Femtosecond mid-infrared spectroscopy of liquid water and aqueous solutions; Transient Spectroscopy of Inorganic Complexes; In situ photochemistry with NMR detection of organometallic complexes; Mass spectrometry in inorganic chemistry; Nuclear Quadrupole Resonance Spectroscopy

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Book SynopsisElectron Paramagnetic Resonance (EPR) highlights major developments in this area, with results being set into the context of earlier work and presented as a set of critical yet coherent overviews. The topics covered describe contrasting types of application, ranging from biological areas such as EPR studies of free-radical reactions in biology and medically-related systems, to experimental developments and applications involving EPR imaging, the use of very high fields, and time-resolved methods. Critical and up-to-the-minute reviews of advances involving the design of spin-traps, advances in spin-labelling, paramagnetic centres on solid surfaces, exchange-coupled oligomers, metalloproteins and radicals in flavoenzymes are also included. As EPR continues to find new applications in virtually all areas of modern science, including physics, chemistry, biology and materials science, this series caters not only for experts in the field, but also those wishing to gain a general overview of EPR applications in a given area.Table of ContentsRecent Developments and Applications of the Coupled EPR/Spin Trapping Technique (EPR/ST) EPR Investigations of Organic Non-Covalent Assemblies with Spin Labels and Spin Probes Spin Labels and Spin Probes for Measurements of Local pH and Electrostatics by EPR High-field EPR of Bioorganic Radicals Nuclear Polarization in Liquids

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Book SynopsisThis book provides an introduction to optical anisotropy (linear dichroism, LD) and optical activity (circular dichroism, CD) as techniques for the study of structures and interactions of molecules in solution. The book covers the use of these techniques for both small and large molecular systems with particular emphasis being placed on proteins and nucleic acids. CD is a well-established technique and this book aims to explain how it can be used simply and effectively for new entrants to the field as well as covering more advanced techniques for experts. LD is often seen as a rather exotic method intended only for experienced spectroscopists. This book demonstrates that it is an approach with real utility that may be used by both students and scientists from graduate level onwards to give simple answers, which are not available from any other technique, to structural and kinetic questions. Much of the emphasis is on flow orientation of samples in solution phase. The book first describes the techniques and the information they can provide; it then goes on to give specific details on how to actually implement them, including a wide range of examples showing how LD and CD can help with * protein and nucleic acid secondary structure elucidation; * analysis of the formation and rearrangements of fibrous proteins and membrane proteins; * identification of the absolute configuration of small molecules; * determination of the orientation of small molecules in anisotropic media; * assignment of transition moment polarizations; * investigation of binding strengths and geometries of ligand-macromolecule complexes; * 3-D structure determination from LD, molecular replacement and MD modeling. The advantages of combined LD/CD studies are also outlined with examples of DNA/drug complexes and protein insertion into membranes. Taken together the book represents a comprehensive text on the theory and application of LD and CD in the chemical and biological sciences.Table of ContentsSpectroscopy, chirality, and oriented systems; Circular dichroism of biomolecules; Linear dichroism of biomolecules; Linear dichroism of small molecules; Analysis of circular dichroism: electric dipole allowed transitions; Analysis of circular dichroism: magnetic dipole allowed transitions and magnetic CD; Circular dichroism formalism; Appendices

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Book SynopsisSpectroscopic Properties of Inorganic and Organometallic Compounds: Techniques, Materials and Applications provides a unique source of information in an important area of chemistry.Table of ContentsFront matter; Contents; Preface; Raman spectroscopy of inorganic materials in art and archaeology: spectroscopic analysis of historical mysteries; Spectroscopic properties and lattice dynamics of ferroelectric and related functional oxide ceramics; Raman spectroscopy of cementitious materials; Optical spectroscopy of silicates and glasses; Optical spectroscopy of liquids in and near inorganic oxides; Simulation of spectroscopic properties of inorganic compounds using modern modelling procedures; Photoelectron spectroscopy and quantum mechanical calculations of organometallic complexes; Characterisation of photochemically formed reactive species from kinetic and thermodynamic data using UV-Vis. Laser flash photolysis, Time resolved IR and matrix isolation techniques; Gas-phase molecular structures determined by electron diffraction; Nuclear quadrupole resonance spectroscopy; High pressure crystallography of inorganic and organometallic complexes; Structure—function relationships and mechanistic pathways in homogeneous catalysis as probed by ENDOR spectroscopy; Spectroscopic studies and reactions of corrosion products at surfaces and electrodes;

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Book SynopsisThis book presents a comprehensive overview of the modern theory of spectral line broadening and shifting by pressure of atmospheric gases. It describes current semi-classical methods for calculating vibrotational line widths and shifts, including very recent modifications and new developments realised by the authors themselves. For most of the considered molecular systems, analytical formulae are also given, which enable the calculation of line broadening coefficients without the use of semi-classical methods. The results of calculations by various approaches are compared with experimental data available in the literature. Numerous appendices list theoretical expressions and parameters' values required for the writing of computer programs for calculation of line broadening and line shifting coefficients.The book is addressed to undergraduate and postgraduate students as well as to professional scientists and researchers working in the field of molecular physics, molecular spectroscopy, quantum chemistry and mathematical physics.Table of ContentsShape and Parameters of a Spectral Line; Semi-classical Approaches of Anderson-Tsao-Curnutte and of Robert-Bonamy for Calculation of Pressure-Broadened Line Widths and Pressure-Induced Line Shifts; Collisional Broadening of Water Vapour Lines by Semi-classical and Semiempirical Methods; Pressure Broadening and Shifting of Rovibrational Lines of Other Atmospheric Gases (Asymmetric and Symmetric Tops, Linear and Diatomic Molecules).

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Book SynopsisMass spectrometry has developed into a platform for the assessment of health, sensory, quality and safety aspects of food. Current nutrition research focuses on unravelling the link between acute or chronic dietary and nutrient intake and the physiological effects at cellular, tissue and whole body level. The bioavailability and bioefficacy of food constituents and dose-effect correlations are key to understanding the impact of food on defined health outcomes. To generate this information, appropriate analytical tools are required to identify and quantify minute amounts of individual compounds in highly complex matrices (such as food or biological fluids) and to monitor molecular changes in the body in a highly specific and sensitive manner. Mass spectrometry has become the method of choice for such work and now has broad applications throughout all areas of nutrition research. This book focuses the contribution of mass spectrometry to the advancement of nutrition research. Aimed at students, teachers and researchers, it provides a link between nutrition and analytical biochemistry. It guides nutritionists to the appropriate techniques for their work and introduces analytical biochemists to new fields of application in nutrition and health. The first part of the book is dedicated to the assessment of macro- and micro-nutrient status with a view to making dietary recommendations for the treatment of diet-related diseases. The second part shows how mass spectrometry has changed nutrition research in fields like energy metabolism, body composition, protein turnover, immune modulation and cardiovascular health.Table of ContentsChapter 1: Mass Spectrometry Technologies; Chapter 2: Mass Spectrometry for Food Analysis: The Example of Fat Soluble Vitamins A and K; Chapter 3: Mass Spectrometry for the Analysis of Milk Oligosaccharides; Chapter 4: Mass Spectrometry in Protein, Peptide and Amino Acid Analysis; Chapter 5: Lipidomics and Metabolomics of Dietary Lipid Peroxidation; Chapter 6: Mass Spectrometry in Phytonutrient Research; Chapter 7: Addressing Health Beneficial Aspects of Nutrition - The Example of the Obesity Epidemic; Chapter 8: Mass Spectrometry, Diet and Cardiovascular Disease: What Will They Mean for Food?; Chapter 9: Nutrition and Immunity; Chapter 10: Mass Spectrometry, Nutrition and Protein Turnover; Chapter 11: Conclusion

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Book SynopsisThis book is the most comprehensive recent publication on MIPs, consisting of 13 chapters, primarily involving the fundamentals, the instrumentation, and the methodologies of MIP-OES. The physical and chemical characteristics of the various MIP sources and sample introduction techniques available are all discussed as well as how these characteristics affect the design of the parts of the MIP setup with inclusion of some very recent work with MIP sources. Considerable experimental and fundamental emphasis is placed on the plasma generation as well as the experimental aspects of sample introduction in MIP spectrometry. The book firstly outlines the generation and operation of MIP discharges, and presents briefly the principles of MIP-based techniques currently in use, along with their potential benefits and limitations. It then addresses the art and science of microwave plasma generation and highlights very recent advances in the field, presenting both the fundamental properties and the design details of new microwave plasma sources. Analytical characteristics and novel applications of MIP-OES for a wide variety of sample types are also reviewed. As the book documents the latest achievements in MIP spectrometry, it should stimulate their use on a wider scale in the analytical and research laboratories and will prove useful to manufacturers of analytical instruments. This book is also aimed at academics and postgraduates embarking on work in the field of MIP source spectrometry, ICP/MIP users, analysts and research groups who want to configure their own plasma spectrometry setup, and manufacturers of plasma spectrometers and MIP devices. It will also be a useful source of information for those seeking to interface various sample introduction techniques with plasmas and for all those who would like to know more about the technique.Table of ContentsChapter 1: An introduction to MIP spectrometries; Chapter 2: Instrumentation for Analytical MIP spectrometry; Chapter 3: Principles of operation and construction of microwave plasma cavities; Chapter 4: Introduction of gases and vapours into MIP; Chapter 5: Solution and slurry nebulization coupling with MIP; Chapter 6: Solid sampling techniques for MIP; Chapter 7: Optical emission spectrometry with MIP; Chapter 8: Optimization of the MIP-OES system; Chapter 9: Analytical method development; Chapter 10: Analytical performance of MIP-OES; Chapter 11: Analytical applications of MIP-OES; Chapter 12: Non-emission MIP spectroscopic techniques; Chapter 13: The future for MIP spectrometry

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Book SynopsisThe ultra-bright femtosecond X-ray pulses provided by X-ray free electron lasers (XFELs) open up opportunities to study the structure and dynamics of a wide variety of systems beyond what is possible with synchrotron sources. This book introduces the principles and properties of currently operating and future XFELs, before outlining applications in materials science, chemistry and biology. Edited by pioneers in this exciting field, and featuring contributions from leading researchers, this book is ideal for researchers working with XFELs, synchrotron radiation, ultrafast and femtosecond crystallography and femtosecond spectroscopy.Table of ContentsReview of X-ray Sources and Application in Energy Sciences; X-ray Laser Studies of Natural Photosynthesis; Ultrafast X-ray Laser Studies of Electron Excited States; X-ray Spectroscopy of Water and Absorbed Water on Metals; Electronic Dynamics in Photovoltaic Systems; Two-colour X-ray Studies in Energy Sciences; Electronic Structural Dynamics in Photochemical Processes; Material Structure and Motion Studies in Solar Energy Conversion; X-ray Studies of Charge Transfer and Excited Electronic Structure in Artificial Photosynthesis.

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Book SynopsisThis series provides an unequalled source of information on an area of chemistry that continues to grow in importance. Divided into sections mainly according to the particular spectroscopic technique used, coverage in each volume includes: NMR (with reference to stereochemistry, dynamic systems, paramagnetic complexes, solid state NMR and Groups 13-18); nuclear quadrupole resonance spectroscopy; vibrational spectroscopy of main group and transition element compounds and coordinated ligands; and electron diffraction. Reflecting the growing volume of published work in the field, researchers will find this an invaluable source of information on current methods and applications.Table of ContentsPreface; Photoelectron Spectroscopy of water at metal surfaces; Vibrational Spectroscopic studies of catalytic processes on Oxide surfaces; Studies of water at Inorganic solid interfaces; FTIR-ATR and Raman Studies of Archeological materials; THz Spectroscopy of Inorganic glasses and carbon nanotubes; Applications of Ionic Liquids to inorganic chemistry; NQR; Electrochemical Impedance Spectroscopy (EIS) for Fuel Cells

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Book SynopsisAnalytical Archaeometry describes this interesting and challenging field of research - on the border between natural sciences (chemistry, spectroscopy, biology, geology) and humanities (archaeology, (art-)history, conservation sciences). It fills the gap between these two areas whilst focussing on the analytical aspects of this research field. The first part of the book studies the main analytical techniques used in this research field. The second part expands from the different types of materials usually encountered, and the final part is organised around a series of typical research questions. The book is not only focussed on archaeological materials, but is also accessible to a broader lay audience. Overall the book is clearly structured and gives insight into different approaches to the study of analytical providing extensive discussion on a wide range of techniques, materials, questions and applications. Due to the advances in analytical instrumentation and applications in this field, it is important to have all this information merged together. Academics as well as professionals in archaeology, art history, museum labs and conservation science will find this an invaluable reference source ensuring the reader is provided with the latest progress in this research field.Trade ReviewThe book gives good guidelines on how to select the.most.appropriate techniques, and covers non-destructive and micro-destructive techniques The chapters on different applications, contributed by known experts in eaCh field, are a valuable resource for an archaeometry researcher unfamiliar -with the techniques described. This multi-authored book is also recommended to students studying for masters in chemical science and conservation science. Analytical Archaeometry covers the most common analytical techniques and procedures applied to art and archaeological objects. clearly presenting their advantages and disadvantages. -- Maria Perla Colombini * Anal Bioanal Chern (2013) 405:5635--5636 DOl 10.1007/s00216-013-7008-9 *Table of ContentsIntroduction; Part I. ANALYTICAL METHODS: Introduction; Methods of Visualisation; Vibrational spectroscopy; X-Ray methods; Nuclear techniques; Methods of separation; Mass spectrometry; Electrochemical techniques; Part II. MATERIALS: Ceramics and enamels; Glass; Stone; Gemstones/minerals; Obsidian; Pigments and dyes; Icons and paintings; Metals / corrosion; Biomaterials; Resins, bitumens, tar, coal; Ivory and bones; Wood; Textiles; Contemporary materials; PART III: QUESTIONS: Identification; Authentication; Technology of production; Provenancing; Dating; Degradation and conservation; Dietary reconstruction; Summary; Index

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