metaXCMS: Second-Order Analysis of Untargeted Metabolomics Data

摘要

ABSTRACT: Mass spectrometry-based untargeted metabolomicsnoften results in the observation of hundreds to thousands ofnfeatures that are differentially regulated between sample classes. Anmajor challenge in interpreting the data is distinguishing meta-nbolites that are causally associated with the phenotype of interestnfrom those that are unrelated but altered in downstream path-nways as an effect. To facilitate this distinction, here we describennew software called metaXCMS for performing second-ordern(“meta”) analysis of untargetedmetabolomics data frommultiplensample groups representing different models of the same pheno-ntype. While the original version of XCMS was designed for thendirect comparison of two sample groups, metaXCMS enablesnmeta-analysis of an unlimited number of sample classes tonfacilitate prioritization of the data and increase the probability of identifying metabolites causally related to the phenotype of interest.nmetaXCMS is used to import XCMS results that are subsequently filtered, realigned, and ultimately compared to identify sharednmetabolites that are up- or down-regulated across all sample groups. We demonstrate the software's utility by identifying histamine as anmetabolite that is commonly altered in three different models of pain. metaXCMS is freely available at http://metlin.scripps.edumetaxcms/.