Practical Data Analysis in Chemistry - 1st Edition - ISBN: 9780444530547, 9780080548838

Practical Data Analysis in Chemistry, Volume 26

1st Edition

Authors: Marcel Maeder Yorck-Michael Neuhold
eBook ISBN: 9780080548838
Hardcover ISBN: 9780444530547
Imprint: Elsevier Science
Published Date: 6th July 2007
Page Count: 340
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Table of Contents

1. Introduction

2. Matrix Algebra
2.1 Matrices, Vectors, Scalars
2.2 Solving Systems of Linear Equations

3. Physical/Chemical Models
3.1 Beer-Lambert's Law

3.2 Chromatography / Gaussian Curves

3.3 Titrations, Equilibria, the Law of Mass Action
3.4 Kinetics, Mechanisms, Rate Laws

4. Model-based Analyses
4.1 Background to Least-Squares Methods
4.2 Linear Regression
4.3 Non-Linear Regression

4.4 General Optimisation

5. Model-Free Analyses
5.1 Factor Analysis, FA
5.2 Target Factor Analyses
5.3 Evolving Factor Analyses

5.4 Alternating Least-Squares

5.5 Resolving Factor Analysis, RFA
5.6 Principle Component Regression and Partial Least Squares, PCR and PLS


The majority of modern instruments are computerised and provide incredible amounts of data. Methods that take advantage of the flood of data are now available; importantly they do not emulate 'graph paper analyses' on the computer. Modern computational methods are able to give us insights into data, but analysis or data fitting in chemistry requires the quantitative understanding of chemical processes. The results of this analysis allows the modelling and prediction of processes under new conditions, therefore saving on extensive experimentation. Practical Data Analysis in Chemistry exemplifies every aspect of theory applicable to data analysis using a short program in a Matlab or Excel spreadsheet, enabling the reader to study the programs, play with them and observe what happens. Suitable data are generated for each example in short routines, this ensuring a clear understanding of the data structure. Chapter 2 includes a brief introduction to matrix algebra and its implementation in Matlab and Excel while Chapter 3 covers the theory required for the modelling of chemical processes. This is followed by an introduction to linear and non-linear least-squares fitting, each demonstrated with typical applications. Finally Chapter 5 comprises a collection of several methods for model-free data analyses.

Key Features

  • Includes a solid introduction to the simulation of equilibrium processes and the simulation of complex kinetic processes.
  • Provides examples of routines that are easily adapted to the processes investigated by the reader
  • 'Model-based' analysis (linear and non-linear regression) and 'model-free' analysis are covered


For post-graduate students, research and industrial chemists with sufficient interest in data analysis to warrant the development of their own software


No. of pages:
© Elsevier Science 2007
Elsevier Science
eBook ISBN:
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About the Authors

Marcel Maeder Author

Affiliations and Expertise

School of Environmental and Life Sciences, The University of Newcastle, Chemistry, Australia

Yorck-Michael Neuhold Author

Affiliations and Expertise

School of Environmental and Life Sciences, The University of Newcastle, Chemistry, Australia