This following is a pdf of a tutorial presented at Metabolomics 2006 in Boston on 26 June 2006:
Free Chemometrics Software can be downloaded from the PyChem website.
Below are some useful references on data analysis and in particular evolutionary computational algoithms:
Jarvis, R.M. & Goodacre, R. (2005) Genetic algorithm optimisation for pre-processing and variable selection of spectroscopic data. Bioinformatics 21, 860-868.
Goodacre, R. (2005) Making sense of the metabolome using evolutionary computation: seeing the wood with the trees. Journal of Experimental Botany 56, 245-254.
Goodacre, R. Vaidyanathan, S., Dunn, W.B., Harrigan, G.G. & Kell, D.B. (2004) Metabolomics by numbers – acquiring and understanding global metabolite data. Trends in Biotechnology 22, 245-252.
Goodacre, R. (2003) Explanatory analysis of spectroscopic data using machine learning of simple, interpretable rules. Vibrational Spectroscopy 32, 33-45.
Beavis, R.C., Colby, S.M., Goodacre, R. Harrington, P.B., Reilly, J.P., Sokolow, S. & Wilkerson, C.W. (2000) Artificial intelligence and expert systems in mass spectrometry. In Encyclopedia of Analytical Chemistry. Ed. Meyers, R.A., pp. 11558–11597.