Comprehensive Chemometrics: Chemical and Biochemical Data Analysis
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Sample Articles

Analysis of Megavariate Data in Functional Genomics (excerpt)
Chemoinformatics (excerpt)
Resampling and Testing in Regression Models with Environmetrical Applications (excerpt)


Volume 1
Statistics; Experimental Design; Optimization
Section Editors: L. Sarabia; R. Phan-Tan-Luu; R. Leardi

Volume 2
Data Preprocessing; Linear Soft-Modeling; Unsupervised Data Mining
Section Editors: J. Trygg; A. de Juan; D. Coomans

Volume 3
Linear Regression Modeling; Non-Linear Regression Modeling; Classification; Feature Selection; Multivariate Robust Techniques
Section Editors:  J. Kalivas; L. Buydens; B. Lavine; P. van Espen

Volume 4
Applications; Indexes
Section Editors: S.D. Brown; R. Tauler; B. Walczak

The full list of section chapters is as follows:

An Introduction to the Theory of Sampling: An Essential Part of Total Quality Management
Quality of Analytical Measurements: Statistical Methods for Internal Validation
Proficiency Testing in Analytical Chemistry
Statistical Control of Measures and Processes
Quality of Analytical Measurements: Univariate Regression
Resampling and Testing in Regression Models with Environmetrical Applications
Robust and Nonparametric Statistical Methods
Bayesian Methodology in Statistics

Experimental Design           
Experimental Design: Introduction
Screening Strategies
The Study of Experimental Factors
Response Surface Methodology
Experimental Design for Mixture Studies
Nonclassical Experimental Designs
Experimental Designs: Conclusions, Terminology, and Symbols

Constrained and Unconstrained Optimization
Sequential Optimization Methods
Steepest Ascent, Steepest Descent, and Gradient Methods
Multicriteria Decision-Making Methods
Genetic Algorithms

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Data Preprocessing  
Background Estimation, Denoising, and Preprocessing
Denoising and Signal-to-Noise Ratio Enhancement:
Classical Filtering
Wavelet Transform and Fourier Transform
Variable Shift and Alignment
Normalization and Closure
Model-Based Preprocessing and Background Elimination: OSC, OPLS, and O2PLS
Standard Normal Variate, Multiplicative Signal Correction and Extended Multiplicative Signal Correction Preprocessing in Biospectroscopy
Batch Process Modeling and MSPC
Evaluation of Preprocessing Methods

Linear Soft-Modeling          
Linear Soft-Modeling: Introduction
Principal Component Analysis: Concept, Geometrical Interpretation, Mathematical Background, Algorithms, History, Practice
Independent Component Analysis
Introduction to Multivariate Curve Resolution
Two-Way Data Analysis:
Evolving Factor Analysis
Detection of Purest Variables
Multivariate Curve Resolution:
Noniterative Resolution Methods
Iterative Resolution Methods
Error in Curve Resolution
Multiway Data Analysis: Eigenvector-Based Methods
Multilinear Models: Iterative Methods
Multiset Data Analysis:
ANOVA Simultaneous Component Analysis and Related Methods
Extended Multivariate Curve Resolution
Other Topics in Soft-Modeling: Maximum Likelihood-Based Soft-Modeling Methods

Unsupervised Data Mining
Unsupervised Data Mining: Introduction
Common Clustering Algorithms
Data Mapping: Linear Methods versus Non-Linear Techniques
Density-Based Clustering Methods
Model-Based Clustering
Tree-Based Clustering and Extensions

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Linear Regression Modeling           
Calibration Methodologies
Regression Diagnostics
Validation and Error
Preprocessing Methods
Variable Selection
Missing Data
Robust Calibration
Transfer of Multivariate Calibration Models
Three-Way Calibration

Non-Linear Regression       
Model-Based Data Fitting
Kernel Methods
Linear Approaches for Non-Linear Modeling
Other Methods in Non-Linear Regression
Neural Networks

Classification: Basic Concepts
Statistical Discriminant Analysis
Decision Tree Modeling in Classification
Feed-Forward Neural Networks
Validation of Classifiers

Feature Selection
Feature Selection: Introduction
Multivariate Approaches: UVE-PLS
Multivariate Approaches to Classification Using Genetic Algorithms
Feature Selection in the Wavelet Domain: Adaptive Wavelets

Multivariate Robust Techniques    
Robust Multivariate Methods in Chemometrics

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Representative Sampling, Data Quality, Validation—A Necessary Trinity in Chemometrics
Multivariate Statistical Process Control and Process Control, Using Latent Variables
Environmental Chemometrics
Application of Chemometrics to Food Chemistry
Chemometrics in QSAR
Spectroscopic Imaging
Spectral Map Analysis of Microarray Data
Analysis of Megavariate Data in Functional Genomics
Systems Biology
Chemometrics' Role within the PAT Context: Examples from Primary Pharmaceutical Manufacturing
Smart Sensors
Chemometric Analysis of Sensory Data
Chemometrics in Electrochemistry
On High-Performance GRID Computing in Chemoinformatics

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