List of Abbreviations VII

Symbols IX

**1 What is Chemometrics? 1**

1.1 The Computer-Based Laboratory 2

1.2 Statistics and Data Interpretation 10

1.3 Computer-Based Information Systems/Artificial Intelligence 11

General Reading 12

Questions and Problems 13

**2 Basic Statistics 15**

2.1 Descriptive Statistics 16

2.2 Statistical Tests 28

2.3 Analysis of Variance 44

General Reading 50

Questions and Problems 52

**3 Signal Processing and Time Series Analysis 55**

3.1 Signal Processing 56

3.2 Time Series Analysis 83

General Reading 90

Questions and Problems 91

**4 Optimization and Experimental Design 93**

4.1 Systematic Optimization 94

4.2 Objective Functions and Factors 95

4.3 Experimental Design and Response Surface Methods 102

4.4 Sequential Optimization: Simplex Method 125

General Reading 132

Questions and Problems 133

**5 Pattern Recognition and Classification 135**

5.1 Preprocessing of Data 137

5.2 Unsupervised Methods 140

5.3 Supervised Methods 184

General Reading 209

Questions and Problems 210

**6 Modeling 213**

6.1 Univariate Linear Regression 214

6.2 Multiple Linear Regression 231

6.3 Nonlinear Methods 258

General Reading 269

Questions and Problems 271

**7 Analytical Databases 273**

7.1 Representation of Analytical Information 274

7.2 Library Search 286

7.3 Simulation of Spectra 292

General Reading 294

Questions and Problems 295

**8 Knowledge Processing and Soft Computing 297**

8.1 Artificial Intelligence and Expert Systems 297

8.2 Neural Networks 306

8.3 Fuzzy Theory 321

8.4 Genetic Algorithms and Other Global Search Strategies 334

General Reading 342

Questions and Problems 344

**9 Quality Assurance and Good Laboratory Practice 345**

9.1 Validation and Quality Control 346

9.2 Accreditation and Good Laboratory Practice 351

General Reading 352

Questions and Problems 353

Appendix 355

Index 371