METLIN: a metabolite mass spectral database
Publication information:
Smith, O’Maille, Want, Qin, Trauger, Brandon, Custodio, Abagyan, Siuzdak. METLIN: a metabolite mass spectral database. Ther Drug MonitTher Drug MonitTher Drug Monit. 2005;27:747–51.
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.