Chemometrics

Chemometrics Explore chemometrics from basic statistics to the latest artificial intelligence and neural network developments in this new edition Chemometrics is an area of study combining chemistry and mathematics. It governs the interpretation of data generated by chemical analysis, and its growth as a subfield promises to streamline and revolutionize analytical chemistry. Chemometrics has long been the leading introductory textbook in this subject. Beginning with an introduction to the statistical-mathematical evaluation of chemical measurements, it leads readers through modern chemometric approaches in a pedagogically sound and highly readable style. Now fully updated to reflect the latest research and applications of this exciting discipline, it provides essential tools for a new generation of analytical chemists. Readers of the fourth edition of Chemometrics will also find: New or expanded treatment of subjects such as deep learning, ANNOVA simultaneous component analysis, instrumental data output, and more Detailed discussion of approaches to signal processing, design and optimization of experiments, pattern recognition and classification, and many other areas Balance of theoretical and practical knowledge to enable rapid application of key techniques Chemometrics is ideal for advanced students in chemistry, analytical chemistry, pharmaceutical chemistry, biochemistry, or related subjects, and as a useful reference for practicing researchers and laboratory professionals.

Chemometrics in Spectroscopy, Revised Second Edition provides the reader with the methodology crucial to apply chemometrics to real world data. The book 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. This revised second edition has been expanded with 50% more content on 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

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 offers readers an accessible introduction to the world of multivariate statistics in the life sciences, providing a comprehensive description of the general data analysis paradigm, from exploratory analysis (principal component analysis, self-organizing maps and clustering) to modeling (classification, regression) and validation (including variable selection). It also includes a special section discussing several more specific topics in the area of chemometrics, such as outlier detection, and biomarker identification. The corresponding R code is provided for all the examples in the book; and scripts, functions and data are available in a separate R package. This second revised edition features not only updates on many of the topics covered, but also several sections of new material (e.g., on handling missing values in PCA, multivariate process monitoring and batch correction).

A new, full-color, completely updated edition of the key practical guide to chemometrics This new edition of this practical guide on chemometrics, emphasizes the principles and applications behind the main ideas in the field using numerical and graphical examples, which can then be applied to a wide variety of problems in chemistry, biology, chemical engineering, and allied disciplines. Presented in full color, it features expansion of the principal component analysis, classification, multivariate evolutionary signal and statistical distributions sections, and new case studies in metabolomics, as well as extensive updates throughout. Aimed at the large number of users of chemometrics, it includes extensive worked problems and chapters explaining how to analyze datasets, in addition to updated descriptions of how to apply Excel and Matlab for chemometrics. Chemometrics: Data Driven Extraction for Science, Second Edition offers chapters covering: experimental design, signal processing, pattern recognition, calibration, and evolutionary data. The pattern recognition chapter from the first edition is divided into two separate ones: Principal Component Analysis/Cluster Analysis, and Classification. It also includes new descriptions of Alternating Least Squares (ALS) and Iterative Target Transformation Factor Analysis (ITTFA). Updated descriptions of wavelets and Bayesian methods are included. Includes updated chapters of the classic chemometric methods (e.g. experimental design, signal processing, etc.) Introduces metabolomics-type examples alongside those from analytical chemistry Features problems at the end of each chapter to illustrate the broad applicability of the methods in different fields Supplemented with data sets and solutions to the problems on a dedicated website, www.booksupport.wiley.com Chemometrics: Data Driven Extraction for Science, Second Edition is recommended for post-graduate students of chemometrics as well as applied scientists (e.g. chemists, biochemists, engineers, statisticians) working in all areas of data analysis.

Wavelet Transformations and Their Applications in Chemistry pioneers a new approach to classifying existing chemometric techniques for data analysis in one and two dimensions, using a practical applications approach to illustrating chemical examples and problems. Written in a simple, balanced, applications-based style, the book is geared to both theorists and non-mathematicians. This text emphasizes practical applications in chemistry. It employs straightforward language and examples to show the power of wavelet transforms without overwhelming mathematics, reviews other methods, and compares wavelets with other techniques that provide similar capabilities. It uses examples illustrated in MATLAB codes to assist chemists in developing applications, and includes access to a supplementary Web site providing code and data sets for work examples. Wavelet Transformations and Their Applications in Chemistry will prove essential to professionals and students working in analytical chemistry and process chemistry, as well as physical chemistry, spectroscopy, and statistics.

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).

Comprehensive Chemometrics, Second Edition, Four Volume Set features expanded and updated coverage, along with new content that covers advances in the field since the previous edition published in 2009. Subject of note include updates in the fields of multidimensional and megavariate data analysis, omics data analysis, big chemical and biochemical data analysis, data fusion and sparse methods. The book follows a similar structure to the previous edition, using the same section titles to frame articles. Many chapters from the previous edition are updated, but there are also many new chapters on the latest developments. Presents integrated reviews of each chemical and biological method, examining their merits and limitations through practical examples and extensive visuals Bridges a gap in knowledge, covering developments in the field since the first edition published in 2009 Meticulously organized, with articles split into 4 sections and 12 sub-sections on key topics to allow students, researchers and professionals to find relevant information quickly and easily Written by academics and practitioners from various fields and regions to ensure that the knowledge within is easily understood and applicable to a large audience Presents integrated reviews of each chemical and biological method, examining their merits and limitations through practical examples and extensive visuals Bridges a gap in knowledge, covering developments in the field since the first edition published in 2009 Meticulously organized, with articles split into 4 sections and 12 sub-sections on key topics to allow students, researchers and professionals to find relevant information quickly and easily Written by academics and practitioners from various fields and regions to ensure that the knowledge within is easily understood and applicable to a large audience