isoMETLIN: a database for isotope-based metabolomics.

Détails

ID Serval
serval:BIB_6EDE3799DA11
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Titre
isoMETLIN: a database for isotope-based metabolomics.
Périodique
Analytical Chemistry
Auteur⸱e⸱s
Cho K., Mahieu N., Ivanisevic J., Uritboonthai W., Chen Y.J., Siuzdak G., Patti G.J.
ISSN
1520-6882 (Electronic)
ISSN-L
0003-2700
Statut éditorial
Publié
Date de publication
2014
Peer-reviewed
Oui
Volume
86
Numéro
19
Pages
9358-9361
Langue
anglais
Résumé
The METLIN metabolite database has become one of the most widely used resources in metabolomics for making metabolite identifications. However, METLIN is not designed to identify metabolites that have been isotopically labeled. As a result, unbiasedly tracking the transformation of labeled metabolites with isotope-based metabolomics is a challenge. Here, we introduce a new database, called isoMETLIN (http://isometlin.scripps.edu/), that has been developed specifically to identify metabolites incorporating isotopic labels. isoMETLIN enables users to search all computed isotopologues derived from METLIN on the basis of mass-to-charge values and specified isotopes of interest, such as (13)C or (15)N. Additionally, isoMETLIN contains experimental MS/MS data on hundreds of isotopomers. These data assist in localizing the position of isotopic labels within a metabolite. From these experimental MS/MS isotopomer spectra, precursor atoms can be mapped to fragments. The MS/MS spectra of additional isotopomers can then be computationally generated and included within isoMETLIN. Given that isobaric isotopomers cannot be separated chromatographically or by mass but are likely to occur simultaneously in a biological system, we have also implemented a spectral-mixing function in isoMETLIN. This functionality allows users to combine MS/MS spectra from various isotopomers in different ratios to obtain a theoretical MS/MS spectrum that matches the MS/MS spectrum from a biological sample. Thus, by searching MS and MS/MS experimental data, isoMETLIN facilitates the identification of isotopologues as well as isotopomers from biological samples and provides a platform to drive the next generation of isotope-based metabolomic studies.
Mots-clé
Carbon Isotopes, Chromatography, Liquid, Databases, Factual, Metabolomics/methods, Nitrogen Isotopes, Software, Tandem Mass Spectrometry
Pubmed
Création de la notice
06/06/2016 21:10
Dernière modification de la notice
20/08/2019 14:28
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