Autonomous metabolomics for rapid metabolite identification in global profiling.

Details

Serval ID
serval:BIB_4DD24F6BA63A
Type
Article: article from journal or magazin.
Collection
Publications
Title
Autonomous metabolomics for rapid metabolite identification in global profiling.
Journal
Analytical Chemistry
Author(s)
Benton H.P., Ivanisevic J., Mahieu N.G., Kurczy M.E., Johnson C.H., Franco L., Rinehart D., Valentine E., Gowda H., Ubhi B.K., Tautenhahn R., Gieschen A., Fields M.W., Patti G.J., Siuzdak G.
ISSN
1520-6882 (Electronic)
ISSN-L
0003-2700
Publication state
Published
Issued date
2015
Peer-reviewed
Oui
Volume
87
Number
2
Pages
884-891
Language
english
Notes
Publication types: Journal Article ; Research Support, N.I.H., Extramural ; Research Support, U.S. Gov't, Non-P.H.S.Publication Status: ppublish
Abstract
An autonomous metabolomic workflow combining mass spectrometry analysis with tandem mass spectrometry data acquisition was designed to allow for simultaneous data processing and metabolite characterization. Although previously tandem mass spectrometry data have been generated on the fly, the experiments described herein combine this technology with the bioinformatic resources of XCMS and METLIN. As a result of this unique integration, we can analyze large profiling datasets and simultaneously obtain structural identifications. Validation of the workflow on bacterial samples allowed the profiling on the order of a thousand metabolite features with simultaneous tandem mass spectra data acquisition. The tandem mass spectrometry data acquisition enabled automatic search and matching against the METLIN tandem mass spectrometry database, shortening the current workflow from days to hours. Overall, the autonomous approach to untargeted metabolomics provides an efficient means of metabolomic profiling, and will ultimately allow the more rapid integration of comparative analyses, metabolite identification, and data analysis at a systems biology level.
Keywords
Automatic Data Processing/methods, Chromatography, Liquid/methods, Computational Biology, Databases, Factual, Desulfovibrio vulgaris/growth & development, Desulfovibrio vulgaris/metabolism, Metabolomics/methods, Software, Tandem Mass Spectrometry/methods
Pubmed
Open Access
Yes
Create date
06/06/2016 22:09
Last modification date
20/08/2019 15:03
Usage data