Chemometrics

Contents List of Abbreviations VII Symbols IX 1 What is Chemometrics? 1.1 The Computer-Based Laboratory 1.2 Statistics and Data Interpretation 1.3 Computer-Based Information Systems/Artificial Intelligence General Reading Questions and Problems 2 Basic Statistics 2.1 Descriptive Statistics 2.2 Statistical Tests 2.3 Analysis of Variance General Reading Questions and Problems 3 Signal Processing and Time Series Analysis 3.1 Signal Processing 3.2 Time Series Analysis General Reading Questions and Problems 4 Optimization and Experimental Design 4.1 Systematic Optimization 4.2 Objective Functions and Factors 4.3 Experimental Design and Response Surface Methods 4.4 Sequential Optimization: Simplex Method General Reading Questions and Problems 5 Pattern Recognition and Classification 5.1 Preprocessing of Data 5.2 Unsupervised Methods 5.3 Supervised Methods General Reading Questions and Problems 6 Modeling 6.1 Univariate Linear Regression 6.2 Multiple Linear Regression 6.3 Nonlinear Methods General Reading Questions and Problems 7 Analytical Databases 7.1 Representation of Analytical Information 7.2 Library Search 7.3 Simulation of Spectra General Reading Questions and Problems 8 Knowledge Processing and Soft Computing 8.1 Artificial Intelligence and Expert Systems 8.2 Neural Networks 8.3 Fuzzy Theory 8.4 Genetic Algorithms and Other Global Search Strategies General Reading Questions and Problems 9 Quality Assurance and Good Laboratory Practice 9.1 Validation and Quality Control 9.2 Accreditation and Good Laboratory Practice General Reading Questions and Problems Appendix Index

Matthias Otto is Professor Emeritus of Analytical Chemistry at the TU Bergakademie Freiberg in Germany. He conducted his studies at the University of Leipzig before accepting a role as lecturer in Freiberg, Germany, where he was appointed full Professor in 1987. He has taught almost all aspects of analytical chemistry, mainly within the curricula of chemistry, applied sciences, and geoecology, and has organized courses in basic and advanced chemometrics.