title: XCMS Online: a web-based platform to process untargeted metabolomic data.
abstract: Recently, interest in untargeted metabolomics has become prevalent in the general scientific community among an increasing number of investigators. The majority of these investigators, however, do not have the bioinformatic expertise that has been required to process metabolomic data by using command-line driven software programs. Here we introduce a novel platform to process untargeted metabolomic data that uses an intuitive graphical interface and does not require installation or technical expertise. This platform, called XCMS Online, is a web-based version of the widely used XCMS software that allows users to easily upload and process liquid chromatography/mass spectrometry data with only a few mouse clicks. XCMS Online provides a solution for the complete untargeted metabolomic workflow including feature detection, retention time correction, alignment, annotation, statistical analysis, and data visualization. Results can be browsed online in an interactive, customizable table showing statistics, chromatograms, and putative METLIN identities for each metabolite. Additionally, all results and images can be downloaded as zip files for offline analysis and publication. XCMS Online is available at https://xcmsonline.scripps.edu.
authors.affiliation: Department of Chemistry and Molecular Biology, Center for Metabolomics, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, United States.
authors.forename: Ralf
authors.initials: R
authors.lastname: Tautenhahn
authors.forename: Gary J
authors.initials: GJ
authors.lastname: Patti
authors.forename: Duane
authors.initials: D
authors.lastname: Rinehart
authors.forename: Gary
authors.initials: G
authors.lastname: Siuzdak
mesh_terms: D002853:Chromatography, Liquid / Q000706:statistics & numerical data*; D001330:Electronic Data Processing / Q000379:methods*; D006801:Humans; D020407:Internet; D013058:Mass Spectrometry / Q000706:statistics & numerical data*; D055432:Metabolomics; D010944:Plants; D012984:Software