Introduction to Multivariate Statistical Analysis in Chemometrics
Introduction Chemoinformatics Chemometrics Statistics This Book Historical Remarks about Chemometrics Bibliography Starting Examples Univariate Statistics A Reminder Multivariate Data Definitions Basic Preprocessing Covariance and Correlation Distances and Similarities Multivariate Outlier Identification Linear Latent Variables Summary Principal Component Analysis (PCA) Concepts Number of PCA Components Centering and Scaling Outliers and Data Distribution Robust PCA Algorithms for PCA Evaluation and Diagnostics Complementary Methods for Exploratory Data Analysis Examples Summary Calibration Concepts Performance of Regression Models Ordinary Least Squares Regression Robust Regression Variable Selection Principal Component Regression Partial Least Squares Regression Related Methods Examples Summary Classification Concepts Linear Classification Methods Kernel and Prototype Methods Classification Trees Artificial Neural Networks Support Vector Machine Evaluation Examples Summary Cluster Analysis Concepts Distance and Similarity Measures Partitioning Methods Hierarchical Clustering Methods Fuzzy Clustering Model Based Clustering Cluster Validity and Clustering Tendency Measures Examples Summary Preprocessing Concepts Smoothing and Differentiation Multiplicative Signal Correction Mass Spectral Features Appendix 1: Symbols and Abbreviations Appendix 2: Matrix Algebra Appendix 3: Introduction to R Index References appear at the end of each chapter.