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Multivariate data analysis software Umetrics

Chemometrics 

Chemometrics is the application of statistical methods to chemical data. It consists primarily of two main techniques:

Multivariate Analysis
This is a method of understanding and visualising many variables in the large datasets which have become commonplace in today's chemical and biological sciences. It relies upon the fundamental concept that the number of measurements made on a system are more than the processes in the system. This means many variables  carry similar information. Multivariate analysis distils the latent information from the data taking advantage of redundancy to separate the signal from the noise. Multivariate methods are interpretable and lead to reliable predictions but by far the most important feature is that tables of numbers are converted to easy to read diagrams and pictures. The methods are widely used in QSAR, Chemistry, Pharmacy, Genomics, Proteomics and Metabonomics and for monitoring industrial processes.

Design of Experiments
Design of Experiments (DOE) is a technique for planning the most efficient experiments to perform.  The idea is to maximise the information from  the minimum number of experiments. It is very useful when there are a large number of experimental factors and you want to know which are the most important (screening) or for optimising a process or product to get the maximum performance (optimisation).

If you want to learn more please follow the links below:

Multivariate data analysis software and training: Umetrics

A very good site run by Johan Trygg: Homepage of Chemometrics 

Richard Brereton has written a very good book which I can highly recommend "Chemometrics Data Analysis for the Laboratory and Chemical Plant" Wiley ISBN 0-471-48978-6.  Richard also has written some very useful articles for Chemweb. They can be found here: http://www.chm.bris.ac.uk/org/chemometrics/index.html

I can also recommend "A user friendly guide to Multivariate Calibration and Classification" by Tormod Naes, Thomas Isaksson, Tom Fearn and Tony Davis. ISBN 0-9528666-2-5

Chemometrics for Metabonomics:
A nice introduction to the use of Chemometrics for Pattern recognition in NMR data by Tim Ebbels 

Some guidelines on validating chemometric methods can be found here: Standardised Reporting Structures for Metabonomics SMRS
See also Nature Biotechnology  23, 833 - 838 (2005)

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