This open access book brings out the state of the art on how informatics-based tools are used and expected to be used in nanomaterials research. There has been great progress in the area in which "big-data" generated by experiments or computations are fully utilized to accelerate discovery of new materials, key factors, and design rules. Data-intensive approaches play indispensable roles in advanced materials characterization. "Materials informatics" is the central paradigm in the new trend. "Nanoinformatics" is its essential subset, which focuses on nanostructures of materials such as surfaces, interfaces, dopants, and point defects, playing a critical role in determining materials properties. There have been significant advances in experimental and computational techniques to characterize individual atoms in nanostructures and to gain quantitative information. The collaboration of researchers in materials science and information science is growing actively and is creating a new trend in materials science and engineering.

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.

Mathematical Techniques in XRay Spectrometry: Research in the Quantitative Analysis of Individual Particles by XRay Fluorescence Spectrometry (M. Lankosz et al.). Analysis of Light Elements by XRay Spectrometry: XRFA of Carbon in Steels (F. Weber et al.). XRS Techniques and Instrumentation: Diffraction Peaks in XRay Spectroscopy (R.G.Tissot, R.P. Goehner). OnLine, Industrial, and Other Applications of XRS: Application of XRF in the Aluminum Industry (F.R. Feret). XRay Characterization of Thin Films: Grazing Incidence XRay Characterization of Materials (D.K. Bowen, M. Wormington). WholePattern Fitting, Phase Analysis by Diffraction Methods: Phase Identification Using WholePattern Matching (D.K. Smith et al.). Polymer Applications of XRD. HighTemperature and NonAmbient Applications of XRD. Stress and Strain Determination by Diffraction Methods, Peak Broadening Analysis. XRD Techniques and Instrumentation. 71 additional articles. Index.

Nanotechnology has reached a level where almost every new development and even every new product uses features of nanoscopic properties of materials. As a consequence, an enormous amount of scientific instruments is used in order to synthesize and analyze new structures and materials. Due to the surface sensitivity of such materials, many of these instruments require ultrahigh vacuum that has to be provided under extreme conditions like very high voltages.

In this book, Yoshimura provides a review of the UHV related development during the last decades. His very broad experience in the design enables him to present us this detailed reference. After a general description how to design UHV systems, he covers all important issue in detail, like pumps, outgasing, Gauges, and Electrodes for high voltages.

Thus, this book serves as reference for everybody using UVH in his scientific equipment.

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:

• Chapter 1: Reviews the basic and novel aspects of biorecognition and discusses the emerging capabilities of single-molecule techniques to disclose kinetic properties and molecular mechanisms usually hidden in bulk measurements
• Chapter 2: Describes the basic principle of atomic force microsocopy (AFM) and DFS, with particular attention to instrumental and theoretical aspects more strictly related to the study of biomolecules
• Chapter 3: Overviews the theoretical background in which experimental data taken in nonequilibrum measurements of biomolecular unbinding forces are extrapolated to equilibrium conditions
• Chapter 4: Reviews the most common and efficient strategies adopted in DFS experiments to immobilize the interacting biomolecules to the AFM tip and to the substrate
• Chapter 5: Presents and discusses the most representative aspects related to the analysis of DFS data and the challenges of integrating well-defined criteria to calibrate data in automatic routinary procedures
• Chapter 6 Overviews the most relevant DFS applications to study biorecognition processes, including the biotin/avidin pair, and selected results on various biological complexes, including antigen/antibody, proteins/DNA, and complexes involved in adhesion processes
• Chapter 7 Summarizes the main results obtained by DFS applied to study biorecognition processes with forthcoming theoretical and experimental advances

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.

Infrared and Raman Spectroscopy: Principles and Spectral Interpretation explains the background, core principles and tests the readers understanding of the important techniques of Infrared and Raman Spectroscopy. These techniques are used by chemists, environmental scientists, forensic scientists etc to identify unknown chemicals. In the case of an organic chemist these tools are part of an armory of techniques that enable them to conclusively prove what compound they have made, which is essential for those being used in medical applications.

The book reviews basic principles, instrumentation, sampling methods, quantitative analysis, origin of group frequencies and qualitative interpretation using generalized Infrared (IR) and Raman spectra. An extensive use of graphics is used to describe the basic principles of vibrational spectroscopy and the origins of group frequencies, with over 100 fully interpreted FT-IR and FT-Raman spectra included and indexed to the relevant qualitative interpretation chapter. A final chapter with forty four unknown spectra and with a corresponding answer key is included to test the readers understanding. Tables of frequencies (peaks) for both infrared and Raman spectra are provided at key points in the book and will act as a useful reference resource for those involve interpreting spectra.

This book provides a solid introduction to vibrational spectroscopy with an emphasis placed upon developing critical interpretation skills. Ideal for those using and analyzing IR and Raman spectra in their laboratories as well as those using the techniques in the field.

Uniquely integrates discussion of IR and Raman spectra

Theory illustrated and explained with over 100 fully interpreted high quality FT-IR and FT-Raman spectra (4 cm-1 resolution)

Selected problems at the end of chapters and 44 unknown IR and Raman spectra to test readers understanding (with a corresponding answer key)

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

This book presents the latest developments and issues in both experimental and theoretical studies of multi-photon processes and the spectroscopy of atoms, molecules and nanomaterials in Physics, Chemistry, Biology and Material Science. It is an important addition to an advanced series that contains review papers suitable for both active researchers in these areas and non-experts who wish to enter the field. Special attention is paid to the recent progress of nonlinear photon-matter interactions applied to femtosecond laser induced nonadiabatic molecular alignment, high-order harmonic generation from C60 fullerene plasma, resonant femtosecond stimulated Raman spectroscopy and attosecond pulse generation, as well as near-field optical imaging of noble-metal nanoparticles and photoexcited ultrafast electron transfer in condensed phase.

This book presents research into chemical, biological, radiological and nuclear (CBRN) defense and environmental security, exploring practical implications of the research. Contributions from a diverse group of international civilian researchers present the latest work on nanotechnology problems in this area, looking at detection, protective technologies, decontamination and threats to environmental security due to bacteriophages and nanomaterials. Highlights include the potential of Atomic Force Microscopy (AFM) to characterize the nanoscale properties of microbial pathogens, the development of bacteriophage-based therapeutics, prophylactic and diagnostic preparations and their uses in different fields, such as medicine, veterinary, agriculture, food and water safety, amongst others. Readers may also consider an inexpensive bioassay suited for assessing chemical poisoning in the environment such as the presence of pesticides, sensors to detect ultra-trace quantities of the explosive Pentaerythritol tetranitrate (PETN) using nanotubes and electrochemical sensors to simultaneously detect and reduce the explosive trinitrotoluene (TNT) to 2,4,6-triaminotoluene (TAT) in solution. This book shows how cooperative research among NATO countries and NATO partners can make a critical contribution to meeting the opportunities and challenges of nanotechnology problems relevant to chemical and biological defense needs. The papers presented here are representative of contributions made to the Advanced Research Workshop (ARW) on September 22-26, 2014 in Antalya, Turkey, to address the NATO SPS Key Priority of Defense against CBRN Agents and Environmental Security.

The aim of this title is to document the meeting exploring the key challenges in understanding the biological chemistry of metals. State of the art work using advanced physical and computational methods to probe the electronic structure and the reactivity at the active sites of metalloenzymes is discussed. These investigations are truly interdisciplinary and the development and application of physical methods and computational chemistry to biological problems require spectroscopists and theoretical chemists to collaborate with each other and with a wide range of other scientists, notably biochemists and coordination chemists. This is particularity true as spectroscopy and theory typically prove insight into slightly different aspects of reactivity. The book will provide substantial benefits to both experimentalists and theoreticians working in this filed.

The significance of the development of solid-state lighting was underscored by the award of a Nobel Prize in 2014. It is important to build upon this work and to produce practical and versatile sources of quantum light, because these are essential components for the advancement of quantum photonic devices. These devices, in turn, promise new technologies that have the potential to revolutionize society. This book explores various ways of coupling quantum light into, and out of, solid-state emitters. The research presented here has led to important discoveries that will help overcome major challenges in this 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.

This 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.

Protein phosphorylation analysis is a central theme in current analytical biochemistry, cell biology and systems biology. Due to its versatility, specificity and sensitivity, mass spectrometry has developed into a key technology in this field. A set of minor and major instrumental innovations mean that mass spectrometers now exhibit a level of performance, a stability of operation, a relative ease of use, and productivity, which would once have been hard to imagine. This book guides the reader through this prolific field by presenting a collection of personal views and selected examples which cover all the important principles with a focus on electrospray ionization mass spectrometry. It covers: phosphorylation analysis at the peptide, protein and proteome level; manual and automated data evaluation; phosphopeptide enrichment; quantitative aspects; element mass spectrometry; individual analytical strategies, and hints to useful internet resources. This book provides students, graduate students, post-Docs and senior scientists from related areas with a better understanding on molecular protein phosphorylation analysis. Its highest aim is to strengthen the reader's ability to develop a personal, well-founded opinion on original manuscripts published in this field.

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 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.

Mass 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.

Photoemission spectroscopy is one of the most extensively used methods to study the electronic structure of atoms, molecules, and solids and their surfaces. This volume introduces and surveys the field at highest energy and momentum resolutions allowing for a new range of applications, in particular for studies of high temperature superconductors.

In view of the rapid growth in both experimental and theoretical studies of multi-photon processes and multi-photon spectroscopy of atoms, ions, and molecules in chemistry, physics, biology and materials science, it is timely to publish an advanced series that contains review papers readable not only by active researchers in these areas, but also by those who are non-experts but who wish to enter the field. This present volume attempts to serve this purpose. Each chapter is written in a self-contained manner by experts in their own area of expertise so that general readers can grasp the knowledge in that area without too much preparation.

The manner in which polymers are linked, under certain conditions, forms the main focus of this work. Spectroscopy has, over the years, proved itself to be the technique in providing information at molecular levels for many polymer systems. This book provides an overview of the current state-of-the-art through contributions by world-renowned experts. Techniques covered include: ?1H and ?13C NMR; NMR Imaging, Solid State NMR, Infra Red and Raman spectroscopy, ESR, light and neutron scattering. The book will be invaluable to post graduate students of polymer science and researchers using any one of the many spectroscopic techniques.

The first edition of this now classic work helped to establish mass spectrometry as the premier tool for drug metabolism studies. Completely rewritten from start to finish, Using Mass Spectrometry for Drug Metabolism Studies, Second Edition brings medicinal chemists and mass spectrometry professionals up to speed with the rapid advances in the field, the emergence of cutting-edge approaches, and ways to meet steadily increasing vendor demands. Written by international scientists who are experts in their respective disciplines, this state-of-the-art reference effectively encapsulates current mass spectrometry best practices. The stand-alone chapters cover various topics - from metabolite identification to fast chromatography with UPLC - and in a style that is understandable to experts and field newcomers alike. The second edition of this bestseller includes coverage of new instrumentation and software as well as a wealth of updated information on the latest findings surrounding biomarkers and metabolomics and new chapters on both UPLC and DESI/DART. With more than 180 illustrations and an eight-page color insert, this valuable reference explores multiple modern mass spectrometry techniques and strategies. It includes an excellent overview of the entire drug discovery process plus the latest developments on how mass spectrometry is used to support this endeavor.

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.

This book addresses the development of electronic devices using redox-active organic molecules and their porous coordination networks (PCNs), and highlights the importance of the molecular arrangement. Redox-active organic molecules hold considerable promise as flexible electronic elements, because their electronic state can easily be controlled using external energy. Although various kinds of redox-active organic molecules have been synthesized, attempts to apply them to electronic devices have been limited, owing to the lack of proper structural design. Moreover, ligand-based redox-active PCNs remain largely unexplored because of the limited availability of redox-active ligands. In addition to developing new redox-active organic molecules, in order to design electronic devices based on these molecules/PCNs, it is essential to understand the connections between their molecular arrangement, electrical properties, and redox activity. In this thesis, the redox-active organic molecule 2,5,8-tri(4-pyridyl)1,3-diazaphenalene (TPDAP), which features a large pi plane and multi-intermolecular interactivity, is used to develop a resistive switching memory device. In addition, its PCNs are synthesized to fabricate chemiresistive sensors, and the electrical properties are modulated using post-synthetic modification. Each mechanism is systematically investigated by means of structural determination and well-defined control experiments. Subsequently, the book proposes general guidelines for designing electronic devices using redox-active organic molecules. The book will appeal to a broad range of readers, from basic scientists to materials engineers, as well as general, non-expert readers.

The 9/11 attack on US soil has inadvertently heightened the need for preparation for other potential means of terrorist attack. In particular, both biological and chemical warfare have been at the top of the priority list for most governmental agencies as these reagents can be covertly prepared and disseminated to result in both widespread fear and casualty. Among many others, one primary preventive step in preparing for the above attacks is to establish a network for efficient surveillance and rapid detection such that an appropriate response to such attacks can be timely and effective. Over the years, primarily due to technological advances, both chemical and biological agents that are able to inflict mass destructions are becoming more diverse and complex. Subsequently, improvement of sensing devices for rapid and sensitive detection should also be made to keep pace with these engineered or emerging threat agents. Of particular interest, the ability to encompass advances in micro and nanofabrication techniques to enable sensing devices are especially of interest as they have been shown to offer desired advantages such as improved and enhanced functionality, increased efficiency and speed in their readout, reduction in their fabrication cost, and also reduced reagent consumption. Numerous innovative and exciting reports which took advantage of these techniques for both chemical and biological sensing have appeared over the last decade. This unique book is the only current publication that provides readers with a brief, yet concise, collection of the latest advances in chemical and biological agent detection and/or their surveillance. It compiles and gives in-depth detail on several detection schemes so that the reader can be provided with a general sense of these micro and nanoscale sensing systems and platforms. The book covers both well established and "next-generation" micro- and nano-scale sensors and/or sensing platforms. Sensors or sensing platforms covered range from the novel utilization of nanotubes, cantilevers, nano and/or microsized pores, engineered whole cell, to polymeric transistors for sensing purposes. As a result of these advances there has been a synergistic marriage of a myriad of techniques, ranging from chemical, engineering and biological, for the development of sensors, which was once traditionally thought to be reserved for the immunologists. The enabling of these new technologies will result in a much improved sensing network for the detection and surveillance of both chemical and biological warfare agents.The book also contains chapters from leading experts in the field of chemical and biological sensing platforms and will be invaluable reading for anybody in this field.

This book surveys recent advances related to the application of single molecule techniques in various fields of science. The topics, each described by leading experts in the field, range from single molecule experiments in quantum optics and solid-state physics to analogous investigations in physical chemistry and biophysics. A unifying theme of all chapters is the power of single molecule techniques to unravel fluctuations and heterogeneities usually hidden in the ensemble average of complex systems. The concept for the book originated from a gathering of some of the world's leading scientists at the Nobel Conference in Sweden.