Molecular formula and METLIN Personal Metabolite Database matching applied to the identification of compounds generated by LC/TOF-MS.

@article{Sana2008MolecularFA,
  title={Molecular formula and METLIN Personal Metabolite Database matching applied to the identification of compounds generated by LC/TOF-MS.},
  author={Theodore R. Sana and Joseph C Roark and Xiangdong Li and Keith A. Waddell and Steven M. Fischer},
  journal={Journal of biomolecular techniques : JBT},
  year={2008},
  volume={19 4},
  pages={258-66}
}
In an effort to simplify and streamline compound identification from metabolomics data generated by liquid chromatography time-of-flight mass spectrometry, we have created software for constructing Personalized Metabolite Databases with content from over 15,000 compounds pulled from the public METLIN database (http://metlin.scripps.edu/). Moreover, we have added extra functionalities to the database that (a) permit the addition of user-defined retention times as an orthogonal searchable… CONTINUE READING

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