Chemometrics

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.

• Preface viiList of Abbreviations xi1 What is Chemometrics? 11.1 The Computer-Based Laboratory 31.2 Statistics and Data Interpretation 111.3 Computer-Based Information Systems/Artificial Intelligence 12General Reading 13Questions and Problems 132 Basic Statistics 152.1 Descriptive Statistics 162.2 Statistical Tests 282.3 Analysis of Variance 45General Reading 56Questions and Problems 573 Signal Processing and Time Series Analysis 613.1 Signal Processing 623.2 Time Series Analysis 91General Reading 99Questions and Problems 1004 Optimization and Experimental Design 1014.1 Systematic Optimization 1024.2 Objective Functions and Factors 1034.3 Experimental Design and Response Surface Methods 1114.4 Sequential Optimization: Simplex Method 135General Reading 142Questions and Problems 1425 Pattern Recognition and Classification 1455.1 Preprocessing of Data 1475.2 Unsupervised Methods 1515.3 Supervised Methods 198General Reading 226Questions and Problems 2276 Modeling 2316.1 Univariate Linear Regression 2326.2 Multiple Linear Regression 2496.3 Nonlinear Methods 281General Reading 293Questions and Problems 2937 Analytical Databases 2957.1 Representation of Analytical Information 2967.2 Library Search 3097.3 Simulation of Spectra 316General Reading 318Questions and Problems 3188 Knowledge Processing and Soft Computing 3218.1 Artificial Intelligence and Expert Systems 3218.2 Neural Networks 3308.3 Fuzzy Theory 3528.4 Genetic Algorithms and Other Global Search Strategies 365General Reading 375Questions and Problems 3779 Quality Assurance and Good Laboratory Practice 3799.1 Validation and Quality Control 3809.2 Accreditation and Good Laboratory Practice 384General Reading 386Questions and Problems 386Appendix 387Index 403