Methodology article

Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

Stefan Kuhn^1,², Björn Egert¹, Steffen Neumann¹ and Christoph Steinbeck^2,³^*

¹ Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, 06120 Halle, Germany

² Cologne University Bioinformatics Center (CUBIC), Zülpicher Str. 47, 50674 Köln, Germany

³ European Bioinformatics Institute (EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK

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BMC Bioinformatics 2008, 9:400 doi:10.1186/1471-2105-9-400

Published: 25 September 2008

Additional file 1:

Supplement. Plots and Tables referenced by main article.

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Additional file 2:

Descriptor set. The data provides the complete set of descriptor values in matrix form for the H-NMR shifts upon the prediction is based.

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