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Books > Science & Mathematics > Chemistry > Analytical chemistry > Qualitative analytical chemistry
All microbes, including bacteria, viruses, and fungi, can be classified and identified by matching a few peptides known to be unique to each organism. Identifying Microbes by Mass Spectrometry Proteomics describes ways to identify microorganisms using powerful new techniques combining hardware and software and yielding highly accurate methods for detection, identification, and classification of microbes. This straightforward technology can be used to detect unknown and unsequenced microorganisms as well as microbes in complex environmental samples. This book reviews various mass analyzers used for detection and describes ionization methods frequently used for analysis of microbial constituents, a necessary step in the preparation of mass spectrometry (MS) samples. The text also discusses diverse processing methods, which are used to analyze MS files for matching mass spectral profiles, and examines protein and nucleic acid sequence-based methods capable of classification and identification of microbial agents. The book also covers sample collection methods and specific sample preparation techniques. The text addresses using computer software and bioinformatics approaches for data mining to discriminate microbes using mass spectrometry proteomics (MSP). It also discusses historical pattern recognition-based methods and other approaches such as analysis of pyrolysis products, chemical ionization (CI) of fatty acid methyl esters, and MALDI-MS. The text contains examples of the application of the MSP technique for microbe detection and includes a survey of suitable and commercially available MS-based platforms. Successful applications include the identification of unknown microbes in honey bees associated with colony collapse disorder and the analysis of virus strains from the 2009 influenza pandemic. The final chapter outlines future trends in these groundbreaking uses of MS techniques, which are fast, not limited by sample type, and show potential in answering complex environmental questions.
For more than four decades, scientists and researchers have relied on the Advances in Chromatography series for the most up-to-date information on a wide range of developments in chromatographic methods and applications. For Volume 51, the series editors have invited established, well-known chemists from across the globe to offer cutting-edge reviews on their areas of expertise-from theoretical aspects to novel and established applications of chromatographic techniques. Featured topics include Nonequilibrium Thermodynamics in Nonlinear Chromatography and Electrophoresis: Theory and Applications Biomimetic Chromatography: A Useful Tool in the Drug Discovery Process Solid-Phase Microextraction for In Vivo Pharmacokinetics and Other Stages of Drug Development Identification and Detection of Antibiotic Drugs and Their Degradation Products in Aquatic Samples Sample Preparation for Chromatographic Analysis Development of HPLC Retention Index QSAR Models for Nontargeted Metabolomics Thin Layer Chromatography with a Controlled Gas Phase Influencing on the Separation The clear presentation of topics and vivid illustrations for which this series has become known makes the material accessible and engaging to analytical, biochemical, organic, polymer, and pharmaceutical chemists at all levels of technical skill.
In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.
This book presents a review of recent developments in NMR applications in pharmaceutical research. Consideration is given to consolidated and emerging techniques and methods, many of which are not yet widely applied but are likely to provide new opportunities for drug design. The first part of the book is dedicated to the description of NMR as a tool for the analysis of chemicals and their interactions with targets. The next seven chapters describe NMR approaches to investigate in vivo models of interest in drug discovery and development, with the attention focused on anatomy, function, metabolism and molecular-cellular aspects. Finally, consideration is given to the application of in vivo NMR to the identification and characterization of biomarkers with the aim of monitoring the outcome of therapeutic intervention in selected human diseases, including the study of drug metabolism and toxicity. Aimed at NMR spectroscopists, pharmacologists, imaging researchers and pharmaceutical scientists, this title is invaluable at putting NMR in context within its role in drug discovery and development. This resource is essential reading for those both new and already active in these areas.
The third edition of this guidebook provides all the basic applications needed to practice thin layer chromatography (TLC). New material includes the latest techniques on sample preparation and zone detection, the hybridization of TLC with high performance liquid chromatography (HPTLC) as it has been developed in the last few years, emphasis on numerous applications of HPTLC involving pharmaceuticals and drugs, plus the fundamental studies of mechanisms, theories and optimization of TLC.
Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical Physics presents basic theories, as well as original ones developed by the authors. It also provides methodologies and numerical applications to real molecular systems. The book offers information so readers can understand the basic concepts and dynamics of multidimensional tunneling phenomena and use the described methods for various molecular spectroscopy and chemical dynamics problems. The text focuses on three tunneling phenomena: (1) energy splitting, or tunneling splitting, in symmetric double well potential, (2) decay of metastable state through tunneling, and (3) tunneling effects in chemical reactions. Incorporating mathematics to explain basic theories, the text requires readers to have graduate-level math to grasp the concepts presented. The book reviews low-dimensional theories and clarifies their insufficiency conceptually and numerically. It also examines the phenomenon of nonadiabatic tunneling, which is common in molecular systems. The book describes applications to real polyatomic molecules, such as vinyl radicals and malonaldehyde, demonstrating the high efficiency and accuracy of the method. It discusses tunneling in chemical reactions, including theories for direct evaluation of reaction rate constants for both electronically adiabatic and nonadiabatic chemical reactions. In the final chapter, the authors touch on future perspectives.
As a spectroscopic method, Nuclear Magnetic Resonance (NMR) has seen spectacular growth over the past two decades, both as a technique and in its applications. Today the applications of NMR span a wide range of scientific disciplines, from physics to biology to medicine. Each volume of Nuclear Magnetic Resonance comprises a combination of annual and biennial reports which together provide comprehensive of the literature on this topic. This Specialist Periodical Report reflects the growing volume of published work involving NMR techniques and applications, in particular NMR of natural macromolecules which is covered in two reports: "NMR of Proteins and Acids" and "NMR of Carbohydrates, Lipids and Membranes." For those wanting to become rapidly acquainted with specific areas of NMR, this title provides unrivalled scope of coverage. Seasoned practitioners of NMR will find this an in valuable source of current methods and applications. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.
The unique properties of ferromagnetic resonance (FMR) in magnetodielectric solids are widely used to create highly efficient analog information processing devices in the microwave range. Such devices include filters, delay lines, phase shifters, non-reciprocal and non-linear devices, and others. This book examines magnetic resonance and ferromagnetic resonance under a wide variety of conditions to study physical properties of magnetodielectric materials. The authors explore the properties in various mediums that significantly complicate magnetic resonance and provide a summary of related advances obtained during the last two decades. It also covers the emergence of new branches of the spectrum and anomalous dependencies on the magnetic field. Key Features: Reviews basic principles of the science of crystallographic symmetry and anisotropic solid-state properties Addresses the inhomogeneous nature of the distribution of the magnetization in the material being studied Explains the mathematic methods used in the calculation of anisotropic solids of a solid Provides the reader with a path to substitute electromagnetic waves when magnetostatic apparatus prove insufficient
Ionization Methods in Organic Mass Spectrometry is a basic practical guide for scientists of all disciplines who wish to analyse samples by organic mass spectrometry. Concentrating on instrumental operation, this book gives step-by-step instructions on how to set up, and how to achieve the best results, using a range of ionization methods, including atmospheric pressure chemical ionization, electrospray ionization and matrix assisted laser desorption ionization. Ionization Methods in Organic Mass Spectrometry will enable a beginner, or practitioner with limited experience, to choose the most appropriate ionization technique in application areas such as biomolecules, drugs and metabolites, pesticides, polymers and many other organic compounds. It will be a valuable practical guide for technicians, graduates, students or researchers - or indeed anyone new to practical organic mass spectrometry.
As a spectroscopic method, Nuclear Magnetic Resonance (NMR) has seen spectacular growth over the past two decades, both as a technique and in its applications. Today the applications of NMR span a wide range of scientific disciplines, from physics to biology to medicine. Each volume of Nuclear Magnetic Resonance comprises a combination of annual and biennial reports which together provide comprehensive of the literature on this topic. This Specialist Periodical Report reflects the growing volume of published work involving NMR techniques and applications, in particular NMR of natural macromolecules which is covered in two reports: "NMR of Proteins and Acids" and "NMR of Carbohydrates, Lipids and Membranes." For those wanting to become rapidly acquainted with specific areas of NMR, this title provides unrivalled scope of coverage. Seasoned practitioners of NMR will find this an in valuable source of current methods and applications. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.
Stimulated by the increasing importance of chiral molecules as pharmaceuticals and the need for enantiomerically pure drugs, techniques in chiral chemistry have been expanded and refined, especially in the areas of chromatography, asymmetric synthesis, and spectroscopic methods for chiral molecule structural characterization. In addition to synthetic chiral molecules, naturally occurring molecules, which are invariably chiral and generally enantiomerically enriched, are of potential interest as leads for new drugs. VCD Spectroscopy for Organic Chemists discusses the applications of vibrational circular dichroism (VCD) spectroscopy to the structural characterization of chiral organic molecules. The book provides all of the information about VCD spectroscopy that an organic chemist needs in order to make use of the technique. The authors, experts responsible for much of the existing literature in this field, discuss the experimental measurement of VCD and the theoretical prediction of VCD. In addition, they evaluate the advantages and limitations of the technique in determining molecular structure. Given the availability of commercial VCD instrumentation and quantum chemistry software, it became possible in the late 1990s for chemists to use VCD in elucidating the stereochemistries of chiral organic molecules. This book helps organic chemists become more aware of the utility of VCD spectroscopy and provides them with sufficient knowledge to incorporate the technique into their own research.
This book provides a comprehensive introduction to ferroics and frustrated materials. Ferroics comprise a range of materials classes with functionalities such as magnetism, polarization, and orbital degrees of freedom and strain. Frustration, due to geometrical constraints, and disorder, due to chemical and/or structural inhomogeneities, can lead to glassy behavior, which has either been directly observed or inferred in a range of materials classes from model systems such as artificial spin ice, shape memory alloys, and ferroelectrics to electronically functional materials such as manganites. Interesting and unusual properties are found to be associated with these glasses and have potential for novel applications. Just as in prototypical spin glass and structural glasses, the elements of frustration and disorder lead to non-ergodocity, history dependence, frequency dependent relaxation behavior, and the presence of inhomogeneous nano clusters or domains. In addition, there are new states of matter, such as spin ice; however, it is still an open question as to whether these systems belong to the same family or universality class. The purpose of this work is to collect in a single volume the range of materials systems with differing functionalities that show many of the common characteristics of geometrical frustration, where interacting degrees of freedom do not fit in a lattice or medium, and glassy behavior is accompanied by additional presence of disorder. The chapters are written by experts in their fields and span experiment and theory, as well as simulations. Frustrated Materials and Ferroic Glasses will be of interest to a wide range of readers in condensed matter physics and materials science.
Molecular recognition, also known as biorecognition, is the heart of all biological interactions. Originating from protein stretching experiments, dynamic force spectroscopy (DFS) allows for the extraction of detailed information on the unbinding process of biomolecular complexes. It is becoming progressively more important in biochemical studies and is finding wider applications in areas such as biophysics and polymer science. In six chapters, Dynamic Force Spectroscopy and Biomolecular Recognition covers the most recent ideas and advances in the field of DFS applied to biorecognition:
Although DFS is a widespread, worldwide technique, no books focused on this subject have been available until now. Dynamic Force Spectroscopy and Biomolecular Recognition provides the state of the art of experimental data analysis and theoretical procedures, making it a useful tool for researchers applying DFS to study biorecognition processes.
For more than four decades, scientists and researchers have relied on the Advances in Chromatography series for the most up-to-date information on a wide range of developments in chromatographic methods and applications. For Volume 50, the series editors have invited established, well-known chemists from across the globe to offer cutting-edge reviews on their areas of expertise. The clear presentation of topics and vivid illustrations for which this series has become known makes the material accessible and engaging to analytical, biochemical, organic, polymer, and pharmaceutical chemists at all levels of technical skill.
This book gives an overview of the numerical data analysis and signal treatment techniques that are used in chromatography and related separation techniques. Emphasis is given to the description of the symmetrical and asymmetrical chromatographic peak shape models. Both theoretical and empirical models are discussed. The fundamentals of data acquisition, types and effect of baseline noise, and methods of improving the signal-to-noise ratio (either in time or in frequency and wavelet domain) are thoroughly discussed. Resolution enhancement techniques, such as curve fitting, deconvolution by Fourier and wavelet transforms, iterative deconvolution, Kalman filtering and multivariate methods of curve resolution are all discussed with several chromatographic examples. Quantitative analysis by peak area of peak height measurement, the precision and accuracy of the quantitation of stand-alone or overlapping and symmetrical or asymmetrical peaks are treated. In a separate chapter, guidelines are given for the use of transform techniques for the analysis of chromatograms. A statistical description of peak overlap is given in the final chapters. Since the concept of resolution has to be reconsidered when one separates complex mixtures, the problem of resolution and overlap is quantitatively discussed by means of statistical methods, and by using Fourier analysis of the complex chromatogram. Features of this book The ultimate source of numerical techniques to enhance chromatographic data Gives a detailed description of signal and resolution enhancement techniques in a manner applicable for enhancing not only chromatography, but also spectroscopic and other analytical signals The first book with a thorough overview of the statistics of peak overlap. This is the first volume to encompass both the simple and more sophisticated methods for the numerical treatment of chromatograms. It is, therefore, the fundamental resource of numerical analysis methods for every analyst."
This work discusses the origins and development of SFC, the instrumentation that has been used and the technique's growth from the related methodologies of GLC and HPLC. It also covers in more detail the ways in which the separation in SFC can be altered to increase selectivity, compares the roles of packed and capillary columns and covers the coupling of SFC to mass spectrometry. SFC is a rapidly expanding analytical technique which will have great impact on analytical procedures in the petroleum, pharmaceutical, food, agrochemical and biotechnology industries. The RSC Chromatography Monographs series aims to cover all aspects, techniques and applications and will include GLC, HPLC, TLC, SFC, affinity chromatography and counter-current chromatography. It is intended for use by the individual practising chromatography on a day-to-day basis in the laboratory.
A blend of theory and practical advice, Modern NMR Techniques for Synthetic Chemistry illustrates how NMR spectroscopy can be used to determine the abundance, size, shape, and function of organic molecules. It provides you with a description the NMR technique used (more pictorial than mathematical), indicating the most common pulse sequences, some practical information as appropriate, followed by illustrative examples. This format is followed for each chapter so you can skip the more theoretical details if the practical aspects are what interest you. Following a discussion of basic parameters, the book describes the utility of NMR in detecting and quantifying dynamic processes, with particular emphasis on the usefulness of saturation-transfer (STD) techniques. It details pulsed-field gradient approaches to diffusion measurement, diffusion models, and approaches to 'inorganic' nuclei detection, important as many synthetic pathways to new organics involve heavier elements. The text concludes with coverage of applications of NMR to the analysis of complex mixtures, natural products, carbohydrates, and nucleic acids-all areas of activity for researchers working at the chemistry-life sciences interface. The book's unique format provides some theoretical insight into the NMR technique used, indicating the most common pulse sequences. The book draws upon several NMR methods that are resurging or currently hot in the field and indicates the specific pulse sequence used by various spectrometer manufacturers for each technique. It examines the analysis of complex mixtures, a feature not found in most books on this topic.
Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Spectroscopic Techniques and Hindered Molecular Motion presents a united, theoretical approach to studying classical local thermal motion of small molecules and molecular fragments in crystals by spectroscopic techniques. Mono- and polycrystalline case studies demonstrate performance validity. The book focuses on small molecules and molecular fragments, such as N2, HCl, CO2, CH4, H2O, NH4, BeF4, NH3, CH2, CH3, C6H6, SF6, and other symmetrical atomic formations, which exhibit local hindered motion in molecular condensed media: molecular and ionic crystals, molecular liquids, liquid crystals, polymeric solids, and biological objects. It reviews the state of studying the hindered molecular motion (HMM) phenomenon and the experimental works on the basis of the latest theoretical research. Case Studies Physical models of hindered molecular motion General solution of the stochastic problem for the hindered molecular motion in crystals Formulae of the angular autocorrelation function symmetrized on the crystallographic point symmetry groups Formulae of the spectral line shapes concerning the dielectric, infrared, Raman, nuclear magnetic relaxation, and neutron scattering spectroscopy in the presence of the hindered molecular motion Experimental probation of the theoretical outcomes Proton relaxation in three-atomic molecular fragments undergoing axial symmetry hindered motion Structural distortion in the ordered phase of crystalline ammonium chloride Organic compounds, polymers, pharmaceutical products, and biological systems consist of the molecular fragments, which possess rotational or conformational degrees of freedom or an atomic exchange within the fragme
Rapid, inexpensive, and easy-to-deploy, near-infrared (NIR) spectroscopy can be used to analyze samples of virtually any composition, origin, and condition. The Handbook of Near Infrared Analysis, Fourth Edition, explores the factors necessary to perform accurate and time- and cost-effective analyses across a growing spectrum of disciplines. This updated and expanded edition incorporates the latest advances in instrumentation, computerization, chemometrics applied to NIR spectroscopy, and method development in NIR spectroscopy, and underscores current trends in sample preparation, calibration transfer, process control, data analysis, instrument performance testing, and commercial NIR instrumentation. This work offers readers an unparalleled combination of theoretical foundations, cutting-edge applications, and practical experience. Additional features include the following: Explains how to perform accurate as well as time- and cost-effective analyses. Reviews software-enabled chemometric methods and other trends in data analysis. Highlights novel applications in pharmaceuticals, polymers, plastics, petrochemicals, textiles, foods and beverages, baked products, agricultural products, biomedicine, nutraceuticals, and counterfeit detection. Underscores current trends in sample preparation, calibration transfer, process control, data analysis, and multiple aspects of commercial NIR instrumentation. Offering the most complete single-source guide of its kind, the Handbook of Near Infrared Analysis, Fourth Edition, continues to offer practicing chemists and spectroscopists an unparalleled combination of theoretical foundations, cutting-edge applications, and detailed practical experience provided firsthand by more than 50 experts in the field.
Reflecting the myriad changes and advancements in the technologies involved in FTIR, particularly the development of diamond ATRs, this second edition of Fundamentals of Fourier Transform Infrared Spectroscopy has been extensively rewritten and expanded to include new topics and figures as well as updates of existing chapters. Designed for those new to FTIR, but with enough reference material to appeal to journeyman and expert spectroscopists, this book does not demand any extensive familiarity with chemistry or physics. Specializing in concise and comprehensible explanations of FTIR topics, the author introduces the field of infrared spectroscopy, including the strengths and weaknesses of FTIR as a chemical analysis technique. He then describes the instrument itself and explores topics such as how an interferometer generates a spectrum, optimization of spectral quality, and which tests are used to monitor instrument health. The book discusses how to properly use spectral processing to increase the information of a spectrum without damaging the data and takes considerable care in instructing on sample preparation, as good sample preparation constitutes half the battle in extracting good data. The final chapters examine single analyte quantitative analysis and conclude with an overview of infrared microscopy. Drawing on the experience and knowledge of the author as both a professor and practitioner, Fundamentals of Fourier Transform Infrared Spectroscopy offers up-to-date information given in clear, easily understood language to appeal to beginner and expert spectroscopists alike. The author maintains a website and blog with supplemental material. His training course schedule is also available online.
Industrial Analysis with Vibrational Spectroscopy is an integrated work which emphasises the synergy and complementary nature of the techniques of infrared and Raman spectroscopy in industrial laboratories. The book is written in a pragmatic and straight-forward manner and is illustrated throughout with examples of real-world, everyday problems and applications. It provides a developed, realistic insight into industrial analysis with vibrational spectroscopy for both undergraduate and academic researcher, while additionally providing a straight-forward working tool of value to the industrial laboratory worker.
Helping you better understand the processes, instruments, and methods of aerosol spectroscopy, Fundamentals and Applications in Aerosol Spectroscopy provides an overview of the state of the art in this rapidly developing field. It covers fundamental aspects of aerosol spectroscopy, applications to atmospherically and astronomically relevant problems, and several aspects that need further research and development. Chapters in the book are arranged in order of decreasing wavelength of the light/electrons. The text starts with infrared spectroscopy, one of the most important aerosol characterization methods for laboratory studies, field measurements, remote sensing, and space missions. It then focuses on Raman spectroscopy for investigating aerosol processes in controlled laboratory studies and for analyzing environmental particles and atmospheric pollution. The next section discusses the use of cavity ring-down spectroscopy to measure light extinction, laser-induced fluorescence spectroscopy to identify and classify biological aerosol particles, and ultrafast laser techniques to improve the specificity of bioaerosol detection. The final section examines recent developments involving novel techniques based on UV, x-ray, and electron beam studies. This book offers the first comprehensive overview of the spectroscopy of aerosols. It includes some results for the first time in the literature and presents a unique link between fundamental aspects and applications.
This concise and carefully developed text offers a reader friendly guide to the basics of time-resolved spectroscopy with an emphasis on experimental implementation. The authors carefully explain and relate for the reader how measurements are connected to the core physical principles. They use the time-dependent wave packet as a building block for understanding quantum dynamics, progressively advancing to more complex topics. The topics are discussed in paired sections, one discussing the theory and the next presenting the related experimental methods. A wide range of readers including students and newcomers to the field will gain a clear and practical understanding of how to measure aspects of molecular dynamics such as wave packet motion, intramolecular vibrational relaxation, and electron-electron coupling, and how to describe such measurements mathematically.
Matrix isolation is a technique used for studying short-lived atoms and molecules at very low temperatures. This book offers detailed practical advice on how to carry out matrix-isolation experiments, and is a unique introduction to the subject. It is an essential practical text that covers a range of topics, from how to build a matrix-isolation laboratory from scratch, to detailed instructions for carrying out experiments. |
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