Chemometrics (eBook)

Professor Richard Brereton, is the Professor of Chemometrics at the University of Bristol, UK. He is head of the Centre for Chemometrics which carries out a variety of research work including forensic science, biological pattern recognition, pharmaceutical sciences, plastics analysis and how data captured from instrumentation should be treated. In 2006 he received the Theophilus Redwood Lectureship from the Royal Society of Chemistry. He has published extensively in the literature, including publishing two previous books with Wiley in 2003 and 2007.

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

"Statisticians, chemical engineers, and computing scientists will
find this book valuable and useful." (Journal of Statistical
Computation and Simulation, November 2005)

"In short, this is the best book that I have seen covering the
entire field of modern chemometrics both for the academic and
industrial user...I highly recommend it." (Technometrics,
Vol. 46, No. 1, February 2004)

"...a useful introductory overview of a wide range of
chemometric techniques..." (Organic Process Research &
Development)

"...a pleasure to read this clear description of such a broad
and complex area...worth its price..." (Zeitschrift fur
Physikalische Chemie, Vol 218(2), 2004)

"...good job of explaining the nuts and bolts...recommend this
book to anyone who wants to spend the time learning..."
(Canadian Society of Forensic Science Journal, Vol 37(2),
June 2004)

""...offers a comprehensive, practice-orientated examination of
the field without overwhelming the reader with complex
mathematics." (Metrohmm Information, Vol.33, No.3, 2004)