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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
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Chemometrics - an introduction,
9 Mar 1999
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Why design experiments in chemistry?,
26 Mar 1999
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Degrees of freedom and sources of error,
9 Apr 1999
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Analysis of variance,
23 Apr 1999
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Design matrices,
7 May 1999
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Factorial designs,
21 May 1999
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An example of a Factorial Design,
4 June 1999
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Fractional factorial designs,
18 June 1999
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Plackett-Burman and Taguchi designs,
2 July 1999
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Plackett-Burman design applied to screening factors in a chemical reaction,
16 July 1999
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Central Composite designs,
30 July 1999
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Mixture designs,
13 Aug 1999
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A four component mixture design used to study blending of olive oils,
29 Aug 1999
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Simplex optimisation,
10 Sep 1999
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Leverage and confidence in models,
24 Sep 1999
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Designs for multivariate calibration,
8 Oct 1999
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Sequential methods for handling chemical data,
22 Oct 1999
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Correlograms,
5 Nov 1999
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Linear smoothing functions and filters,
19 Nov 1999
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Fourier Transforms,
10 Dec 1999
2000
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Maximum Entropy and Bayesian methods,
7 Jan 2000
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Fourier filters,
21 Jan 2000
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Peak shapes in chromatography and spectroscopy,
3 Feb 2000
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Derivatives in spectroscopy and chromotography,
18 Feb 2000
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Wavelet transforms,
3 Mar 2000
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Chemical pattern recognition,
17 Mar 2000
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Principal Components Analysis: basic ideas,
31 Mar 2000
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Principal Components Analysis: a second look,
14 Apr 2000
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Graphical representation of scores and loadings,
28 Apr 2000
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Comparing multivariate patterns,
12 May 2000
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Preprocessing of multivariate data,
26 May 2000
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Unsupervised pattern recognition: Cluster Analysis,
9 June 2000
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Supervised pattern recognition,
23 June 2000
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Classification by hard modelling,
7 July 2000
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Classification by soft modelling,
21 July 2000
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Nearest Neighbour method for classification,
4 Aug 2000
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How many components characterise a dataset?,
18 Aug 2000
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Multiway pattern recognition,
1 Sep 2000
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Calibration,
15 Sep 2000
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Univariate calibration,
29 Sep 2000
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Multivariate calibration and the spectroscopy of mixtures,
13 Oct 2000
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Multiple Linear Regression,
27 Oct 2000
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Principal Components Regression,
10 Nov 2000
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Partial Least Squares,
24 Nov 2000
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How good is my calibration?,
8 Dec 2000
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Multiway calibration,
20 Dec 2000
2001
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Resolution of two way data by chemometrics,
12 Jan 2001
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Scaling two-way data,
26 Jan 2001
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Variable selection,
9 Feb 2001
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Exploring complex data by multivariate means,
23 Feb 2001
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The classification of ancient pottery using Principal Components,
9 Mar 2001
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Chemical composition of sequential data,
23 Mar 2001
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Chemometrics on the 'Net,
2 April 2001
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Chemometrics companies,
20 April 2001
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Purity curves in chromatography,
4 May 2001
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Evolving and Window Factor Analysis,
17 May 2001
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Similarity based methods for peak purity assessment,
1 June 2001
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Derivatives for two way signals,
15 June 2001
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Deconvolution of evolutionary signals,
29 June 2001
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Resolution with full selectivity,
10 July 2001
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Resolution without selectivity,
27 July 2001
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Statistics for chemists,
10 Aug 2001
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Errors,
23 Aug 2001
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Describing data,
7 Sep 2001
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The normal distribution,
23 Sep 2001
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Is my distribution normal?,
5 Oct 2001
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Significance tests,
19 Oct 2001
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Comparison of means,
2 Nov 2001
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F-Test for comparison of variances,
16 Nov 2001
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Confidence,
30 Nov 2001
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More about confidence,
14 Dec 2001
2002
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Outliers,
11 Jan 2002
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Are there outliers in my data?,
25 Jan 2002
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Shewhart charts,
8 Feb 2002
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More about control charts,
22 Feb 2002
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Applications of Chemometrics,
8 March 2002
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The Study of Equilibria using Spectroscopy,
22 March 2002
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Studying Reactions by Kinetics,
5 April 2002
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Monitoring of Reactions,
19 April 2002
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Hard and Soft Models for the Quantitative Study of Reactions,
3 May 2002
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Modern Developments in the Analysis of Reactions Using On-Line
Spectroscopy,
17 May 2002
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Use of Statistical Designs for Improving the Performance of
Synthetic Reactions,
7 June 2002
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Screening for Factors that Influence the Performance of a Reaction,
14 June 2002
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Optimising the Process Variables,
28 June 2002
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Handling Mixture Variables Using Simplex Designs,
12 July 2002
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More About Mixture Variables,
26 July 2002
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Biological Applications of Chemometrics,
9 August 2002
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Improving Synthetic Yields,
23 August 2002
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Taxonomy,
20 September 2002
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Discrimination,
4 October 2002
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Mahalanobis Distance,
18 October 2002
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Bayesian Classification,
1 November 2002
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Support Vector Machines,
15 November 2002
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Discriminant Partial Least Squares,
29 November 2002
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Characterisation of Microorganisms by Molecular Spectroscopy,
13 December 2002
2003
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Pyrolysis Mass Spectrometry combined with Pattern Recognition in Microbiology,
10 January 2003
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Medical Diagnosis using Spectroscopy,
24 January 2003
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Protein and Nucleic Acid Sequences,
7 February 2003
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Sequence Similarity,
20 February 2003
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Tree Diagrams,
7 March 2003
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Multivariate Image Analysis,
21 March 2003
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Phylogenetic Trees,
4 April 2003
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Chemical Image Analysis,
22 April 2003
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Scaling Images as Three Way Arrays,
2 May 2003
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Preprocessing the Multivariate Image,
16 May 2003
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Principal Components for the Enhancement of Images,
30 May 2003
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Regression of Images,
17 June 2003
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Alternating Least Squares as Employed in Image Analysis,
27 June 2003
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Multiway Methods in Image Analysis,
7 August 2003
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Chemometrics in the Food Industry,
4 September 2003
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How to Determine the Origins of Whiskey,
25 September 2003
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Sensory Analysis of Beers,
23 October 2003
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Varimax Rotation for Factor Analysis,
21 November 2003
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Calibrating Sensory Descriptors to Composition,
19 December 2003