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isoMETLIN: a database for isotope-based metabolomics.

Kevin Cho1, Nathaniel Mahieu, Julijana Ivanisevic

  • 1Department of Chemistry, Washington University in St. Louis , St. Louis, Missouri 63130, United States.

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|August 29, 2014
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Summary

A new database, isoMETLIN, aids in identifying isotopically labeled metabolites, overcoming limitations of existing metabolomics resources. This tool enables precise tracking of labeled metabolite transformations in biological systems.

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Area of Science:

  • Metabolomics
  • Bioinformatics
  • Analytical Chemistry

Background:

  • The METLIN database is a key resource for metabolite identification in metabolomics.
  • METLIN is not designed for identifying isotopically labeled metabolites, posing challenges for isotope-based metabolomics.
  • Tracking labeled metabolite transformations requires specialized tools.

Purpose of the Study:

  • Introduce isoMETLIN, a novel database for identifying metabolites with isotopic labels.
  • Enable unbiased tracking of labeled metabolite transformations.
  • Facilitate the next generation of isotope-based metabolomic studies.

Main Methods:

  • Developed isoMETLIN, a database for identifying metabolites incorporating isotopic labels (e.g., 13C, 15N).
  • Included experimental MS/MS data for hundreds of isotopomers to aid in localizing isotopic labels.
  • Implemented a spectral-mixing function to combine MS/MS spectra of isobaric isotopomers.

Main Results:

  • isoMETLIN allows searching computed isotopologues by mass-to-charge values and specified isotopes.
  • Experimental MS/MS data in isoMETLIN helps map precursor atoms to fragments.
  • The spectral-mixing function generates theoretical MS/MS spectra matching biological samples.

Conclusions:

  • isoMETLIN facilitates the identification of isotopologues and isotopomers from biological samples.
  • The database supports the localization of isotopic labels within metabolites.
  • isoMETLIN provides a platform for advancing isotope-based metabolomic research.