Applied Chemometrics for Scientists

Contents

What is Chemometrics?
The Computer-based Laboratory
Preface
Introduction
Development of Chemometrics
Application Areas
How to Use this Book
Literature and Other Sources of Information
References
Experimental Design
Why Design Experiments in Chemistry?
Degrees of Freedom and Sources of Error
Analysis of Variance and Interpretation of Errors
Matrices, Vectors and the Pseudoinverse
Design Matrices
Factorial Designs
An Example of a Factorial Design
Fractional Factorial Designs
Plackett–Burman and Taguchi Designs
The Application of a Plackett–Burman Design to the Screening of Factors Influencing a Chemical Reaction
Central Composite Designs
Mixture Designs
A Four Component Mixture Design Used to Study Blending of Olive Oils
Simplex Optimization
Leverage and Confidence in Models
Designs for Multivariate Calibration
References
Statistical Concepts
Statistics for Chemists
Errors
Describing Data
The Normal Distribution
Is a Distribution Normal?
Hypothesis Tests
Comparison of Means: the t-Test
F-Test for Comparison of Variances
Confidence in Linear Regression
More about Confidence
Consequences of Outliers and How to Deal with Them
Detection of Outliers
Shewhart Charts
More about Control Charts
References
Sequential Methods
Sequential Data
Correlograms
Linear Smoothing Functions and Filters
Fourier Transforms
Maximum Entropy and Bayesian Methods
Fourier Filters
Peakshapes in Chromatography and Spectroscopy
Derivatives in Spectroscopy and Chromatography
4.9 Wavelets
References
Pattern Recognition
Introduction
Principal Components Analysis
Graphical Representation of Scores and Loadings
Comparing MultivariatePatterns
Preprocessing
Unsupervised Pattern Recognition: Cluster Analysis
Supervised Pattern Recognition
Statistical Classification Techniques
K Nearest Neighbour Method
How Many Components Characterize a Dataset?
Multiway PatternRecognition
References
Calibration
Introduction
Univariate Calibration
Multivariate Calibration and the Spectroscopy of Mixtures
Multiple Linear Regression
Principal Components Regression
Partial Least Squares
How Good is the Calibration and What is the Most Appropriate Model?
Multiway Calibration
References
Coupled Chromatography
Introduction
Preparing the Data
Chemical Composition of Sequential Data
Univariate Purity Curves
Similarity Based Methods
Evolving and Window Factor Analysis
Derivative Based Methods
Deconvolution of Evolutionary Signals
Noniterative Methods for Resolution
Iterative Methods for Resolution
Equilibria, Reactions and Process Analytics
The Study of Equilibria using Spectroscopy
Spectroscopic Monitoring of Reactions
Kinetics and Multivariate Models for the Quantitative Study of Reactions
Developments in the Analysis of Reactions using On-line Spectroscopy
The Process Analytical Technology Initiative
References
Improving Yields and Processes Using Experimental Designs
Introduction
Use of Statistical Designs for Improving the Performance of Synthetic Reactions
Screening for Factors that Influence the Performance of a Reaction
Optimizing the Process Variables
Handling Mixture Variables using Simplex Designs
More about Mixture Variables
Biological and Medical Applications of Chemometrics
Introduction
Taxonomy
Discrimination
Mahalanobis Distance
Bayesian Methods and Contingency Tables
Support Vector Machines
Discriminant Partial Least Squares
Micro-organisms
Medical Diagnosis using Spectroscopy
Metabolomics using Coupled Chromatography and Nuclear Magnetic Resonance
References
Biological Macromolecules
Introduction
Sequence Alignment and Scoring Matches
Sequence Similarity
Tree Diagrams
Phylogenetic Trees
References
Multivariate Image Analysis
Introduction
Scaling Images
Filtering and Smoothing the Image
Principal Components for the Enhancement of Images
Regression of Images
Alternating Least Squares as Employed in Image Analysis
Multiway Methods In Image Analysis
References
Food
Introduction
How to Determine the Origin of a Food Product using Chromatography
Near Infrared Spectroscopy
Other Information
Sensory Analysis: Linking Composition to Properties
Varimax Rotation
Calibrating Sensory Descriptors to Composition
References
Index

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