This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR's potential is enormous, limited only by

This book offers an accessible introduction to application-oriented multivariate methods of data analysis and procedures that are highly beneficial to solving a variety of problems by using analytical chemistry and statistics. It presents a diverse selection of topics that include experimental designs applied for the optimisation of liquid chromatographic and capillary electrophoresis, variable selection in chemical data, calibration of the first order: data, algorithms, and analytical applications, characterisation of polyphenols from natural products using separation techniques coupled with chemometrics, detection of malignant tumors using FT-IR spectroscopy combined with chemometrics, guidelines in synthesis of new anticancer compounds, direct analysis of solid samples by spectroscopy and chromatographic techniques, application of data fusion in different levels with examples, and analysis of pharmaceutical and food products by various analytical techniques. This book helps thereader embrace the growing role of chemometrics in some of the latest research trends, such as characterisation of polyphenolic compounds in natural, pharmaceutical, and food products in analytical problems, such as classification and quantification using the multivariate calibration of the second order. This book also identifies several areas for future development and applications. The chapters are written by leading experts. Chemometrics: Methods, Applications, and New Research offers a reliable source of useful information in a style that is accessible to all levels of students, professionals, and researchers involved in analysing scientific data.

Chemometrics: Data Treatment and Applications demonstrates the best practices for treating real-world analytical instrument data and how to apply chemometrics to this data. Rather than focusing on the mathematical theory involved in chemometrics, this book is meant for the industrial chemist, and academics and advanced students that want to use chemometrics in practice. Case studies on several applications are presented. Unlike existing literature, this book focuses on best practices, practical realities, and challenges when treating data, rather than on the mathematical theory. It also provides basic information on chemometrics, several chapters on how to treat, and the best practices used to treat, data from different analytical instruments, as well as case studies and uses of chemometrics in different fields. The book is written primarily for analytic chemists as practitioners in analytical laboratories and other industries. It will also be useful to academics and graduate, masters and postdoc students chiefly working in analytical chemistry who want to improve the practical aspects of their research activities. - Presents topical and important chapters for the most-used analytical instruments - Focuses on practical issues in the implementation of chemometrics - Examines advances in the application of chemometrics in several fields - Includes frank perspectives on what works well for the data of a certain analytical instrument given the multiple choices of mathematical models and protocols that can be applied - Covered protocols are heavily illustrated with case studies showing their potential use and the advances in chemometrics

Known as a scientific domain in which the scientist would try to extract information from chemical systems by data-driven means, Chemometrics is a fast spreading field, being applied to solve both descriptive and predictive problems in experimental life sciences, especially in chemistry. It is defined as a highly interfacial discipline, which employs multivariate statistics, applied mathematics, and computer science via using methods frequently employed in core data-analytic, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering. Initiated by analysts, now the discipline is widened by other chemistry discipline researches and even those from medical and biological areas. Chemometric techniques are particularly heavily used in analytical chemistry and metabolomics, and the theoretical development of chemometric methods of analysis also continues to advance the state of the art in analytical instrumentation and methodology improvements. It is an application driven discipline, and thus while the standard chemometric methodologies are very widely used industrially, academic groups are dedicated to the continued development of chemometric theory, method and application development.

Pattern recognition and other chemometrical techniques are important tools in interpreting environmental data. This volume presents authoritatively state-of-the-art applications of measuring and handling environmental data. The chapters are written by leading experts.

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.

Multivariate, heterogeneous data has been traditionally analyzed using the "one at a time" variable approach, often missing the main objective of discovering the relationships among multiple variables and samples. Enter chemometrics, with its powerful tools for design, analysis, and data interpretation of complex environmental systems. Delineating

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).

The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on * molecular concepts * experimental design in the planning of syntheses * multivariate analysis of chemical and biological data * statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd

This book is aimed at the large number of people who need to use chemometrics but do not wish to understand complex mathematics, therefore it offers a comprehensive examination of the field of chemometrics without overwhelming the reader with complex mathematics. * Includes five chapters that cover the basic principles of chemometrics analysis. * Provides two chapters on the use of Excel and MATLAB for chemometrics analysis. * Contains 70 worked problems so that readers can gain a practical understanding of the use of chemometrics.