METLIN: a metabolite mass spectral database |
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Authors: | Smith Colin A O'Maille Grace Want Elizabeth J Qin Chuan Trauger Sunia A Brandon Theodore R Custodio Darlene E Abagyan Ruben Siuzdak Gary |
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Institution: | The Scripps Research Institute, Molecular Biology and Center for Mass Spectrometry, La Jolla, California 92037, USA. |
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Abstract: | Endogenous metabolites have gained increasing interest over the past 5 years largely for their implications in diagnostic and pharmaceutical biomarker discovery. METLIN (http://metlin.scripps.edu), a freely accessible web-based data repository, has been developed to assist in a broad array of metabolite research and to facilitate metabolite identification through mass analysis. METLINincludes an annotated list of known metabolite structural information that is easily cross-correlated with its catalogue of high-resolution Fourier transform mass spectrometry (FTMS) spectra, tandem mass spectrometry (MS/MS) spectra, and LC/MS data. |
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