METLIN: A Metabolite Mass Spectral Database

@article{Smith2005METLINAM,
  title={METLIN: A Metabolite Mass Spectral Database},
  author={Colin A. Smith and Grace O' Maille and Elizabeth J. Want and Chuan Qin and Sunia A. Trauger and Theodore R Brandon and Darlene E. Custodio and Ruben Abagyan and Gary Siuzdak},
  journal={Therapeutic Drug Monitoring},
  year={2005},
  volume={27},
  pages={747-751}
}
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. METLIN includes an annotated list of known metabolite structural information that is easily cross-correlated with its… 
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iMet: A Network-Based Computational Tool To Assist in the Annotation of Metabolites from Tandem Mass Spectra.
TLDR
iMet, a computational tool that facilitates structural annotation of metabolites not described in databases, is presented and it is shown that for 89% of the 148 metabolites at least one of the top four matches identified by iMet enables the proper annotation of the unknown metabolites.
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