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Statistical Design-Chemometrics is applicable to researchers and professionals who wish to perform experiments in chemometrics and carry out analysis of the data in the most efficient way possible. The language is clear, direct and oriented towards real applications. The book provides 106 exercises with answers to accompany the study of theoretical principles. Forty two cases studies with real data are presented showing designs and the complete statistical analyses for problems in the areas chromatography, electroanalytical and electrochemistry, calibration, polymers, gas adsorption, semiconductors, food technology, biotechnology, photochemistry, catalysis, detergents and ceramics. These studies serve as a guide that the reader can use to perform correct data analyses.-Provides 42 case studies containing step-by-step descriptions of calculational procedures that can be applied to most real optimization problems-Contains 106 theoretical exercises to test individual learning and to provide classroom exercises and material for written tests and exams-Written in a language that facilitates learning for physical and biological scientists and engineers-Takes a practical approach for those involved in industrial optimization problems
Now available in a paperback edition is a book which has been described as ``...an exceptionally lucid, easy-to-read presentation... would be an excellent addition to the collection of every analytical chemist. I recommend it with great enthusiasm.'' (Analytical Chemistry). Unlike most current textbooks, it approaches experimental design from the point of view of the experimenter, rather than that of the statistician. As the reviewer in `Analytical Chemistry' went on to say: ``Deming and Morgan should be given high praise for bringing the principles of experimental design to the level of the practicing analytical chemist.''.The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented.The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments.
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).
CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.
Using formal descriptions, graphical illustrations, practical examples, and R software tools, Introduction to Multivariate Statistical Analysis in Chemometrics presents simple yet thorough explanations of the most important multivariate statistical methods for analyzing chemical data. It includes discussions of various statistical methods, such as
The limited coverage of data analysis and statistics offered in most undergraduate and graduate analytical chemistry courses is usually focused on practical aspects of univariate methods. Drawing in real-world examples, Practical Guide to Chemometrics, Second Edition offers an accessible introduction to application-oriented multivariate meth
Statistics and Chemometrics for Analytical Chemistry 7th edition provides a clear, accessible introduction to main statistical methods used in modern analytical laboratories. It continues to be the ideal companion for students in Chemistry and related fields keen to build their understanding of how to conduct high quality analyses in areas such as the safety of food, water and medicines, environmental monitoring, and chemical manufacturing. With a focus on the underlying statistical ideas, this book incorporates useful real world examples, step by step explanation and helpful exercises throughout. Features of the new edition: · Significant revision of the Quality of analytical measurements chapter to incorporate more detailed coverage of the estimation of measurement uncertainty and the validation of analytical methods. · Updated coverage of a range of topics including robust statistics, Bayesian methods, and testing for normality of distribution, plus expanded material on regression and calibration methods. · Additional experimental design methods, including the increasingly popular optimal designs. · Worked examples have been updated throughout to ensure compatibility with the latest versions of Excel and Minitab. · Exercises are available at the end of each chapter to allow student to check understanding and prepare for exams. Answers are provided at the back of the book for handy reference. This book is aimed at undergraduate and graduate courses in Analytical Chemistry and related topics. It will also be a valuable resource for researchers and chemists working in analytical chemistry.
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
The third edition of this long-selling introductory textbook and ready reference covers all pertinent topics, from basic statistics via modeling and databases right up to the latest regulatory issues. The experienced and internationally recognized author, Matthias Otto, introduces the statistical-mathematical evaluation of chemical measurements, especially analytical ones, going on to provide a modern approach to signal processing, designing and optimizing experiments, pattern recognition and classification, as well as modeling simple and nonlinear relationships. Analytical databases are equally covered as are applications of multiway analysis, artificial intelligence, fuzzy theory, neural networks, and genetic algorithms. The new edition has 10% new content to cover such recent developments as orthogonal signal correction and new data exchange formats, tree based classification and regression, independent component analysis, ensemble methods and neuro-fuzzy systems. It still retains, however, the proven features from previous editions: worked examples, questions and problems, additional information and brief explanations in the margin.