XCMS: Processing Mass Spectrometry Data for Metabolite Profiling Using Nonlinear Peak Alignment, Matching, and Identification

A. Smith, Colin; J. Want, Elizabeth; O’Maille, Grace; Abagyan, Ruben; Siuzdak, Gary

doi:10.1021/ac051437y

Public

XCMS: Processing Mass Spectrometry Data for Metabolite Profiling Using Nonlinear Peak Alignment, Matching, and Identification

Published in Analytical Chemistry • Jan 7, 2006

Authors:

Colin A. Smith

Elizabeth J. Want

Grace O’Maille

Abstract

Metabolite profiling in biomarker discovery, enzyme substrate assignment, drug activity/specificity determination, and basic metabolic research requires new data preprocessing approaches to correlate specific metabolites to their biological origin. Here we introduce an LC/MS-based data analysis appr...

Subject

Chemistry

Metabolite

Mass spectrometry

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