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ChemWeb articles on Chemometrics

All these articles were published in The Alchemist, part of the ChemWeb site. An edited version of these articles will be published by Wiley in early 2007 under the title "Applied Chemometrics for Scientists. All articles were authored by Richard Brereton.

1999

  1. Chemometrics - an introduction, 9 Mar 1999
  2. Why design experiments in chemistry?, 26 Mar 1999
  3. Degrees of freedom and sources of error, 9 Apr 1999
  4. Analysis of variance, 23 Apr 1999
  5. Design matrices, 7 May 1999
  6. Factorial designs, 21 May 1999
  7. An example of a Factorial Design, 4 June 1999
  8. Fractional factorial designs, 18 June 1999
  9. Plackett-Burman and Taguchi designs, 2 July 1999
  10. Plackett-Burman design applied to screening factors in a chemical reaction, 16 July 1999
  11. Central Composite designs, 30 July 1999
  12. Mixture designs, 13 Aug 1999
  13. A four component mixture design used to study blending of olive oils, 29 Aug 1999
  14. Simplex optimisation, 10 Sep 1999
  15. Leverage and confidence in models, 24 Sep 1999
  16. Designs for multivariate calibration, 8 Oct 1999
  17. Sequential methods for handling chemical data, 22 Oct 1999
  18. Correlograms, 5 Nov 1999
  19. Linear smoothing functions and filters, 19 Nov 1999
  20. Fourier Transforms, 10 Dec 1999

2000

  1. Maximum Entropy and Bayesian methods, 7 Jan 2000
  2. Fourier filters, 21 Jan 2000
  3. Peak shapes in chromatography and spectroscopy, 3 Feb 2000
  4. Derivatives in spectroscopy and chromotography, 18 Feb 2000
  5. Wavelet transforms, 3 Mar 2000
  6. Chemical pattern recognition, 17 Mar 2000
  7. Principal Components Analysis: basic ideas, 31 Mar 2000
  8. Principal Components Analysis: a second look, 14 Apr 2000
  9. Graphical representation of scores and loadings, 28 Apr 2000
  10. Comparing multivariate patterns, 12 May 2000
  11. Preprocessing of multivariate data, 26 May 2000
  12. Unsupervised pattern recognition: Cluster Analysis, 9 June 2000
  13. Supervised pattern recognition, 23 June 2000
  14. Classification by hard modelling, 7 July 2000
  15. Classification by soft modelling, 21 July 2000
  16. Nearest Neighbour method for classification, 4 Aug 2000
  17. How many components characterise a dataset?, 18 Aug 2000
  18. Multiway pattern recognition, 1 Sep 2000
  19. Calibration, 15 Sep 2000
  20. Univariate calibration, 29 Sep 2000
  21. Multivariate calibration and the spectroscopy of mixtures, 13 Oct 2000
  22. Multiple Linear Regression, 27 Oct 2000
  23. Principal Components Regression, 10 Nov 2000
  24. Partial Least Squares, 24 Nov 2000
  25. How good is my calibration?, 8 Dec 2000
  26. Multiway calibration, 20 Dec 2000

2001

  1. Resolution of two way data by chemometrics, 12 Jan 2001
  2. Scaling two-way data, 26 Jan 2001
  3. Variable selection, 9 Feb 2001
  4. Exploring complex data by multivariate means, 23 Feb 2001
  5. The classification of ancient pottery using Principal Components, 9 Mar 2001
  6. Chemical composition of sequential data, 23 Mar 2001
  7. Chemometrics on the 'Net, 2 April 2001
  8. Chemometrics companies, 20 April 2001
  9. Purity curves in chromatography, 4 May 2001
  10. Evolving and Window Factor Analysis, 17 May 2001
  11. Similarity based methods for peak purity assessment, 1 June 2001
  12. Derivatives for two way signals, 15 June 2001
  13. Deconvolution of evolutionary signals, 29 June 2001
  14. Resolution with full selectivity, 10 July 2001
  15. Resolution without selectivity, 27 July 2001
  16. Statistics for chemists, 10 Aug 2001
  17. Errors, 23 Aug 2001
  18. Describing data, 7 Sep 2001
  19. The normal distribution, 23 Sep 2001
  20. Is my distribution normal?, 5 Oct 2001
  21. Significance tests, 19 Oct 2001
  22. Comparison of means, 2 Nov 2001
  23. F-Test for comparison of variances, 16 Nov 2001
  24. Confidence, 30 Nov 2001
  25. More about confidence, 14 Dec 2001

2002

  1. Outliers, 11 Jan 2002
  2. Are there outliers in my data?, 25 Jan 2002
  3. Shewhart charts, 8 Feb 2002
  4. More about control charts, 22 Feb 2002
  5. Applications of Chemometrics, 8 March 2002
  6. The Study of Equilibria using Spectroscopy, 22 March 2002
  7. Studying Reactions by Kinetics, 5 April 2002
  8. Monitoring of Reactions, 19 April 2002
  9. Hard and Soft Models for the Quantitative Study of Reactions, 3 May 2002
  10. Modern Developments in the Analysis of Reactions Using On-Line Spectroscopy, 17 May 2002
  11. Use of Statistical Designs for Improving the Performance of Synthetic Reactions, 7 June 2002
  12. Screening for Factors that Influence the Performance of a Reaction, 14 June 2002
  13. Optimising the Process Variables, 28 June 2002
  14. Handling Mixture Variables Using Simplex Designs, 12 July 2002
  15. More About Mixture Variables, 26 July 2002
  16. Biological Applications of Chemometrics, 9 August 2002
  17. Improving Synthetic Yields, 23 August 2002
  18. Taxonomy, 20 September 2002
  19. Discrimination, 4 October 2002
  20. Mahalanobis Distance, 18 October 2002
  21. Bayesian Classification, 1 November 2002
  22. Support Vector Machines, 15 November 2002
  23. Discriminant Partial Least Squares, 29 November 2002
  24. Characterisation of Microorganisms by Molecular Spectroscopy, 13 December 2002

2003

  1. Pyrolysis Mass Spectrometry combined with Pattern Recognition in Microbiology, 10 January 2003
  2. Medical Diagnosis using Spectroscopy, 24 January 2003
  3. Protein and Nucleic Acid Sequences, 7 February 2003
  4. Sequence Similarity, 20 February 2003
  5. Tree Diagrams, 7 March 2003
  6. Multivariate Image Analysis, 21 March 2003
  7. Phylogenetic Trees, 4 April 2003
  8. Chemical Image Analysis, 22 April 2003
  9. Scaling Images as Three Way Arrays, 2 May 2003
  10. Preprocessing the Multivariate Image, 16 May 2003
  11. Principal Components for the Enhancement of Images, 30 May 2003
  12. Regression of Images, 17 June 2003
  13. Alternating Least Squares as Employed in Image Analysis, 27 June 2003
  14. Multiway Methods in Image Analysis, 7 August 2003
  15. Chemometrics in the Food Industry, 4 September 2003
  16. How to Determine the Origins of Whiskey, 25 September 2003
  17. Sensory Analysis of Beers, 23 October 2003
  18. Varimax Rotation for Factor Analysis, 21 November 2003
  19. Calibrating Sensory Descriptors to Composition, 19 December 2003