The CCPN Metabolomics Project: a fast protocol for metabolite identification by 2D-NMR

• DOI: 10.1093/bioinformatics/btr013
• Publication Date: 2011-01-08T01:26:38Z
• Authors: Francesca Chignola; Silvia Mari; Tim J. Stevens; Rasmus H. Fogh; Valeria Mannella; Wayne Boucher; Giovanna Musco
• Keywords: 0303 health sciences; 03 medical and health sciences; Magnetic Resonance Spectroscopy; Databases, Factual; Computational Biology; Metabolomics; Software

Abstract Summary: We present here the freely available Metabolomics Project resource specifically designed to work under the CcpNmr Analysis program produced by CCPN (Collaborative Computing Project for NMR) (Vranken et al., 2005, The CCPN data model for NMR spectroscopy: development of a software pipeline. Proteins, 59, 687–696). The project consists of a database of assigned 1D and 2D spectra of many common metabolites. The project aims to help the user to analyze and assign 1D and 2D NMR spectra of unknown metabolite mixtures. Spectra of unknown mixtures can be easily superimposed and compared with the database spectra, thus facilitating their assignment and identification. Availability: The CCPN Metabolomics Project, together with an annotated example dataset, is freely available via: http://www.ccpn.ac.uk/metabolomics/. Contact: [e-mail] (experiments & protocol); [e-mail] (software). Supplementary Information: Supplementary data are available at Bioinformatics online.