Chemometrics

Preface. Supplementary Information. Acknowledgements. 1. INTRODUCTION. Points of View. Software and Calculations. Further Reading. References. 2. EXPERIMENTAL DESIGN. Introduction. Basic Principles. Factorial Designs. Central Composite or Response Surface Designs. Mixture Designs. Simplex Optimisation. Problems. 3. SIGNAL PROCESSING. Sequential Signals in Chemistry. Basics. Linear Filters. Correlograms and Time Series Analysis. Fourier Transform Techniques. Topical Methods. Problems. 4. PATTERN RECOGNITION. Introduction. The Concept and Need for Principal Components Analysis. Principal Components Analysis: the Method. Unsupervised Pattern Recognition: Cluster Analysis. Supervised Pattern Recognition. Multiway Pattern Recognition. Problems. 5. CALIBRATION. Introduction. Univariate Calibration. Multiple Linear Regression. Principal Components Regression. Partial Least Squares. Model Validation. Problems. 6. EVOLUTIONARY SIGNALS. Introduction. Exploratory Data Analysis and Preprocessing. Determining Composition. Resolution. Problems. Appendices. A.1 Vectors and Matrices. A.2 Algorithms. A.3 Basic Statistical Concepts. A.4 Excel for Chemometrics. A.5 Matlab for Chemometrics. Index.