Open AccessThe CCPN Metabolomics Project: a fast protocol for metabolite identification by 2D-NMR
Author(s) -
Francesca Chignola,
Silvia Mari,
Tim J. Stevens,
Rasmus H. Fogh,
Valeria Mannella,
Wayne Boucher,
Giovanna Musco
Publication year - 2011
Publication title -
bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.599
H-Index - 390
eISSN - 1367-4811
pISSN - 1367-4803
DOI - 10.1093/bioinformatics/btr013
Subject(s) - metabolomics , pipeline (software) , identification (biology) , computer science , software , protocol (science) , metabolite , nmr spectra database , nuclear magnetic resonance spectroscopy , resource (disambiguation) , database , data mining , computational biology , chemistry , spectral line , biology , chromatography , physics , biochemistry , stereochemistry , medicine , computer network , botany , alternative medicine , pathology , programming language , astronomy
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.
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