Preface vii List of Abbreviations xi 1 What is Chemometrics? 1 1.1 The Computer-Based Laboratory 3 1.2 Statistics and Data Interpretation 11 1.3 Computer-Based Information Systems/Artificial Intelligence 12 General Reading 13 Questions and Problems 13 2 Basic Statistics 15 2.1 Descriptive Statistics 16 2.2 Statistical Tests 28 2.3 Analysis of Variance 45 General Reading 56 Questions and Problems 57 3 Signal Processing and Time Series Analysis 61 3.1 Signal Processing 62 3.

2 Time Series Analysis 91 General Reading 99 Questions and Problems 100 4 Optimization and Experimental Design 101 4.1 Systematic Optimization 102 4.2 Objective Functions and Factors 103 4.3 Experimental Design and Response Surface Methods 111 4.4 Sequential Optimization: Simplex Method 135 General Reading 142 Questions and Problems 142 5 Pattern Recognition and Classification 145 5.1 Preprocessing of Data 147 5.2 Unsupervised Methods 151 5.3 Supervised Methods 198 General Reading 226 Questions and Problems 227 6 Modeling 231 6.

1 Univariate Linear Regression 232 6.2 Multiple Linear Regression 249 6.3 Nonlinear Methods 281 General Reading 293 Questions and Problems 293 7 Analytical Databases 295 7.1 Representation of Analytical Information 296 7.2 Library Search 309 7.3 Simulation of Spectra 316 General Reading 318 Questions and Problems 318 8 Knowledge Processing and Soft Computing 321 8.1 Artificial Intelligence and Expert Systems 321 8.2 Neural Networks 330 8.

3 Fuzzy Theory 352 8.4 Genetic Algorithms and Other Global Search Strategies 365 General Reading 375 Questions and Problems 377 9 Quality Assurance and Good Laboratory Practice 379 9.1 Validation and Quality Control 380 9.2 Accreditation and Good Laboratory Practice 384 General Reading 386 Questions and Problems 386 Appendix 387 Index 403.