Kurt Varmuza - Böcker

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 principal component analysis, regression analysis, classification methods, and clustering.Written by a chemometrician and a statistician, the book reflects the practical approach of chemometrics and the more formally oriented one of statistics. To enable a better understanding of the statistical methods, the authors apply them to real data examples from chemistry. They also examine results of the different methods, comparing traditional approaches with their robust counterparts. In addition, the authors use the freely available R package to implement methods, encouraging readers to go through the examples and adapt the procedures to their own problems.Focusing on the practicality of the methods and the validity of the results, this book offers concise mathematical descriptions of many multivariate methods and employs graphical schemes to visualize key concepts. It effectively imparts a basic understanding of how to apply statistical methods to multivariate scientific data.

This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR.The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.

Analytical chemistry of the recent years is strongly influenced by automation. Data acquisition from analytica~ instruments - and some­ times also controlling of instruments - by a computer are principally solved since many years. Availability of microcomputers made these tasks also feasible from the economic point of view. Besides these basic applications of computers in chemical measurements scientists developed computer programs for solving more sophisticated problems for which some kind of "intelligence" is usually supposed to be necessary. Harm­ less numerical experiments on this topic led to passionate discussions about the theme "which jobs cannot be done by a computer but only by human brain ?~. If this question is useful at all it should not be ans­ wered a priori. Application of computers in chemistry is a matter of utility, sometimes it is a social problem, but it is never a question of piety for the human brain. Automated instruments and the necessity to work on complex pro­ blems enhanced the development of automatic methods for the reduction and interpretation of large data sets. Numerous methods from mathematics, statistics, information theory, and computer science have been exten­ sively investigated for the elucidation of chemical information; a new discipline "chemometrics" has been established. Three different approaches have been used for computer-assisted interpretations of chemical data. 1. Heuristic methods try to formu­ late computer programs working in a similar way as a chemist would solve the problem. 2.