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