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Computational Metabolomics-A Field at the Boundaries of Cheminformatics

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Computational Metabolomics-A Field at the Boundaries of Cheminformatics Steinbeck et al. Journal of Cheminformatics 2011, 3(Suppl 1):O6 http://www.jcheminf.com/content/3/S1/O6 ORALPRESENTATION Open Access Computational metabolomics–a field at the boundaries of cheminformatics and bioinformatics Christoph Steinbeck*, Stefan Kuhn, Kalai Vanii Jayaseelan, Pablo Moreno From 6th German Conference on Chemoinformatics, GCC 2010 Goslar, Germany. 7-9 November 2010 Metabolomics studies the occurrence and change of Published: 19 April 2011 concentrations of small molecular weight chemical com- References pounds (metabolites) in organisms, organs, tissues, cells 1. Kuhn S, Egert B, Neumann S, Steinbeck C: Building blocks for automated and ultimately cell compartments in the context of elucidation of metabolites: Machine learning methods for NMR. BMC environmental changes, disease or other boundary con- Bioinformatics 2008, 9:400. 2. Kuhn S, Murray-Rust P, Lancashire RJ, Rzepa H, Helmus T, Steinbeck C, ditions. It does this by means of spectroscopic and chro- Willighagen E: Chemical Markup, XML, and the World Wide Web: matographic techniques and by observing at once not CMLSpect, an XML vocabulary for spectral data. J Chem Inf Comput Sci only a few but all compounds visible to the particular 2007, 47:2015-2034. 3. Steinbeck C, Kuhn S: NMRShiftDB - compound identification and technique used. As such, it is not only the third large structure elucidation support through a free community-build web Omics area of research next to Genomics and Proteo- database. Phytochemistry 2004, 65:2711-2717. mics, but also a field at the boundary between chemistry doi:10.1186/1758-2946-3-S1-O6 and biology, helping to answer biological questions Cite this article as: Steinbeck et al.: Computational metabolomics–a field using analytical chemistry and cheminformatics at the boundaries of cheminformatics and bioinformatics. Journal of Cheminformatics techniques. 2011 3(Suppl 1):O6. This talk gives an overview about the field of Metabo- lomics and the challenges we face with respect to com- puting, informatics as well as chemical information aspects of metabolomics, including the analysis of meta- bolomics experiments, metabolomics databases, compu- ter-assisted structure elucidation of metabolites and more. We give examples from our own research where we have for instance used machine learning techniques to predict NMR spectra of biological metabolites and applied those in computer-assisted structure elucidation Publish with ChemistryCentral and every systems for metabolites [1-3] – a classical area of che- scientist can read your work free of charge minformatics which is now seeing a renaissance in the Open access provides opportunities to our context of metabolomics. We further outline the data- colleagues in other parts of the globe, by allowing collection challenges currently being address by the anyone to view the content free of charge. development of the MetaboLights database in our group W. Jeffery Hurst, The Hershey Company. at the European Bioinformatics Institute. available free of charge to the entire scientific community peer reviewed and published immediately upon acceptance cited in PubMed and archived on PubMed Central * Correspondence: [email protected] yours you keep the copyright Cheminformatics and Metabolism Group, European Bioinformatics Institute Submit your manuscript here: (EBI), Cambridge, CB10 1SD, UK http://www.chemistrycentral.com/manuscript/ © 2011 Steinbeck et al; licensee BioMed Central Ltd. This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited..
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