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Oxford University Press (OUP), Bioinformatics, 6(27), p. 885-886

DOI: 10.1093/bioinformatics/btr013

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

Journal article published in 2011 by Francesca Chignola, Silvia Mari, Tim J. Stevens ORCID, Rasmus H. Fogh, Valeria Mannella, Wayne Boucher, Giovanna Musco
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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/.