Chemometrics in Spectroscopy, Second Edition, provides the reader with the methodology crucial to apply chemometrics to real world data. It allows scientists using spectroscopic instruments to find explanations and solutions to their problems when they are confronted with unexpected and unexplained results. Unlike other books on these topics, it explains the root causes of the phenomena that lead to these results. While books on NIR spectroscopy sometimes cover basic chemometrics, they do not mention many of the advanced topics this book discusses. In addition, traditional chemometrics books do not cover spectroscopy to the point of understanding the basis for the underlying phenomena. The second edition has been expanded with 50% more content covering advances in the field that have occurred in the last 10 years, including calibration transfer, units of measure in spectroscopy, principal components, clinical data reporting, classical least squares, regression models, spectral transfer, and more. Written in the column format of the authors’ online magazine Presents topical and important chapters for those involved in analysis work, both research and routine Focuses on practical issues in the implementation of chemometrics for NIR Spectroscopy Includes a companion website with 350 additional color figures that illustrate CLS concepts
Chemometrics in Spectroscopy builds upon the statistical information covered in other books written by these leading authors in the field by providing a broader range of mathematics and progressing into the fundamentals of multivariate and experimental data analysis. Subjects covered in this work include: matrix algebra, analytic geometry, experimental design, calibration regression, linearity, design of collaborative laboratory studies, comparing analytical methods, noise analysis, use of derivatives, analytical accuracy, analysis of variance, and much more are all part of this chemometrics compendium. Developed in the form of a tutorial offering a basic hands-on approach to chemometric and statistical analysis for analytical scientists, experimentalists, and spectroscopists. Without using complicated mathematics, Chemometrics in Spectroscopy demonstrates the basic principles underlying the use of common experimental, chemometric, and statistical tools. Emphasis has been given to problem-solving applications and the proper use and interpretation of data used for scientific research. Offers basic hands-on approach to chemometric and statistical analysis for analytical scientists, experimentalists, and spectroscopists Useful for analysts in their daily problem solving, as well as detailed insights into subjects often considered difficult to thoroughly grasp by non-specialists Provides mathematical proofs and derivations for the student or rigorously-minded specialist
Chemometrics in Analytical Spectroscopy 2nd Edition provides a tutorial approach to the development of chemometric techniques and their application to the interpretation of analytical spectroscopic data. From simple descriptive statistics to the more sophisticated modelling techniques of principal components analysis and partial least squares regression, this updated edition provides necessary background, enhanced by case studies. The extensive use of worked examples throughout gives Chemometrics in Analytical Spectroscopy 2nd Edition special relevance in teaching and introducing chemometrics to undergraduates and post-graduates. The book is also ideal for analysts with little specialist background. Extracts from reviews of 1st Edition: "Adams has succeeded in providing a text which is focused on analytical spectroscopy and that gently guides the reader through the concepts without recourse to too much matrix algebra." Trends in Analytical Chemistry "...a very good introductory text for those wishing to understand the workings of chemometrics techniques." The Analyst
|Author||: Hoang Vu Dang,Federico Marini|
|Publisher||: Frontiers Media SA|
|Release Date||: 2019-04-17|
|ISBN 10||: 2889458458|
|Pages||: 177 pages|
Chemometrics is the application of mathematics and statistics to chemical data in order to design or select optimal experimental procedures, to provide maximum relevant information, and to obtain knowledge about systems under study. This chemical discipline has constantly developed to become a mature field of Analytical Chemistry after its inception in the 1970s. The utility and versatility of chemometric techniques enable spectroscopists to perform multidimensional classification and/or calibration of spectral data that make identification and quantification of analytes in complex mixtures possible.Wavelets are mathematical functions that cut up data into different frequency components, and then study each component with a resolution matched to its scale. They are now being adapted for a vast number of signal processing due to their unprecedented success in terms of asymptotic optimality, spatial adaptivity and computational efficiency. In analytical chemistry, they have increasingly shown great applicability and have been preferred over existing signal processing algorithms in noise removal, resolution enhancement, data compression and chemometrics modeling in chemical studies.The aim of this Research Topic is to present state-of-the-art applications of chemometrics, in the field of spectroscopy, with special attention to the use of wavelet transform. Both reviews and original research articles on pharmaceutical and biomedical analysis are welcome in the specialty section Analytical Chemistry.
|Author||: Peter Pelikan,Michal Ceppan,Marek Liska|
|Publisher||: CRC Press|
|Release Date||: 2020-11-25|
|ISBN 10||: 100009894X|
|Pages||: 368 pages|
Applications of Numerical Methods in Molecular Spectroscopy provides a mathematical background, theoretical perspective, and review of spectral data processing methods. The book discusses methods of complex spectral profile separation into bands, factor analysis methods, methods of quantitative analysis in molecular spectroscopy and reflectance spectroscopy, and new data processing methods. Mathematical methods in special areas of molecular spectroscopy, such as color science, electron spin resonance, and nuclear magnetic resonance spectroscopies are also covered. The book will benefit researchers and postgraduate students in fields of chemistry, physics, and biology.
|Author||: Jose M. Andrade-Garda|
|Publisher||: Royal Society of Chemistry|
|Release Date||: 2013|
|ISBN 10||: 1849737967|
|Pages||: 412 pages|
This practical introduction is the first to present the principles of experimental designs, optimization and multivariate regression for atomic spectroscopists.
Over the past few decades, exciting developments have taken place in the field of near-infrared spectroscopy (NIRS). This has been enabled by the advent of robust Fourier transform interferometers and diode array solutions, coupled with complex chemometric methods that can easily be executed using modern microprocessors. The present edited volume intends to cover recent developments in NIRS and provide a broad perspective of some of the challenges that characterize the field. The volume comprises six chapters overall and covers several sectors. The target audience for this book includes engineers, practitioners, and researchers involved in NIRS system design and utilization in different applications. We believe that they will greatly benefit from the timely and accurate information provided in this work.
|Author||: Joseph Dubrovkin|
|Publisher||: Cambridge Scholars Publishing|
|Release Date||: 2019-01-22|
|ISBN 10||: 1527526666|
|Pages||: 379 pages|
This book will appeal to both practitioners and researchers in industrial and university analytical laboratories, as well as students specializing in analytical spectroscopy and chemometrics. The subjects covered include the advanced principles of calibration (univariate and multivariate) and the estimation of the peak parameters in spectra with overlapping components. This book differs from existing studies on the subject in that it provides easily reproducible computer calculations illustrating its significant theoretical statements. As such, it can also serve as a practical guide to lecturers in analytical spectrometry and chemometrics.
Designed to serve as the first point of reference on the subject, Comprehensive Chemometrics presents an integrated summary of the present state of chemical and biochemical data analysis and manipulation. The work covers all major areas ranging from statistics to data acquisition, analysis, and applications. This major reference work provides broad-ranging, validated summaries of the major topics in chemometrics—with chapter introductions and advanced reviews for each area. The level of material is appropriate for graduate students as well as active researchers seeking a ready reference on obtaining and analyzing scientific data. Features the contributions of leading experts from 21 countries, under the guidance of the Editors-in-Chief and a team of specialist Section Editors: L. Buydens; D. Coomans; P. Van Espen; A. De Juan; J.H. Kalivas; B.K. Lavine; R. Leardi; R. Phan-Tan-Luu; L.A. Sarabia; and J. Trygg Examines the merits and limitations of each technique through practical examples and extensive visuals: 368 tables and more than 1,300 illustrations (750 in full color) Integrates coverage of chemical and biological methods, allowing readers to consider and test a range of techniques Consists of 2,200 pages and more than 90 review articles, making it the most comprehensive work of its kind Offers print and online purchase options, the latter of which delivers flexibility, accessibility, and usability through the search tools and other productivity-enhancing features of ScienceDirect
This book will appeal to both practitioners and researchers in both industrial and university chemical, bio-pharmaceutical, and physical, analytical laboratories, and students specializing in analytical spectroscopy, bio-pharmaceutical analysis, chemometrics, and laser physics. It sums up the results of more than half a century of research in derivative spectroscopy, including numerical differentiation and optical modulation techniques. The bibliography also briefly describes hundreds of derivative spectroscopic (classic optical and laser) and non-spectroscopic (chromatography, electrochemistry, and other) methods in industrial and research laboratories. This book differs from existing studies on the subject in that it offers, for the first time, the big picture of all kinds of spectroscopic and non-spectroscopic derivative methods. Also, the book provides quickly reproducible computer calculations illustrating its significant theoretical statements. As such, it can also serve as a practical guide to lecturers in analytical chemistry, chemometrics, and spectroscopy.
Over the last few years, near-infrared (NIR) spectroscopy has rapidly developed into an important and extremely useful method of analysis. In fact, for certain research areas and applications, ranging from material science via chemistry to life sciences, it has become an indispensable tool because this fast and cost-effective type of spectroscopy provides qualitative and quantitative information not available from any other technique. This book offers a balanced overview of the fundamental theory and instrumentation of NIR spectroscopy, introducing the material in a readily comprehensible manner. A considerable part of the text is dedicated to practical applications, including sample preparation and investigations of polymers, textiles, drugs, food and animal feed. However, special topics, such as two-dimensional correlation analysis, are also covered in separate chapters. Written by eight experts in different fields, this book presents an introduction to the current state of developments and is valuable to spectroscopists and to practitioners applying NIR spectroscopy as a daily analytical tool.
The book introduces most of the basic tools of chemometrics including experimental design, signal analysis, statistical methods for analytical chemistry and multivariate methods. It then discusses a number of important applications including food chemistry, biological pattern recognition, reaction monitoring, optimisation of processes, medical applications. The book arises from a series of short articles that have been developed over four years on Chemweb (www.chemweb.com).