title: Autonomous metabolomics for rapid metabolite identification in global profiling.
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.
authors.affiliation: Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute , 10550 North Torrey Pines Road, La Jolla, California 92037, United States.
authors.forename: H Paul
authors.initials: HP
authors.lastname: Benton
authors.forename: Julijana
authors.initials: J
authors.lastname: Ivanisevic
authors.forename: Nathaniel G
authors.initials: NG
authors.lastname: Mahieu
authors.forename: Michael E
authors.initials: ME
authors.lastname: Kurczy
authors.forename: Caroline H
authors.initials: CH
authors.lastname: Johnson
authors.forename: Lauren
authors.initials: L
authors.lastname: Franco
authors.forename: Duane
authors.initials: D
authors.lastname: Rinehart
authors.forename: Elizabeth
authors.initials: E
authors.lastname: Valentine
authors.forename: Harsha
authors.initials: H
authors.lastname: Gowda
authors.forename: Baljit K
authors.initials: BK
authors.lastname: Ubhi
authors.forename: Ralf
authors.initials: R
authors.lastname: Tautenhahn
authors.forename: Andrew
authors.initials: A
authors.lastname: Gieschen
authors.forename: Matthew W
authors.initials: MW
authors.lastname: Fields
authors.forename: Gary J
authors.initials: GJ
authors.lastname: Patti
authors.forename: Gary
authors.initials: G
authors.lastname: Siuzdak
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods; D019295:Computational Biology; D016208:Databases, Factual; D016969:Desulfovibrio vulgaris / Q000254:growth & development / Q000378:metabolism*; D001330:Electronic Data Processing / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D012984:Software; D053719:Tandem Mass Spectrometry / Q000379:methods