XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification.

Volume: 78, Issue: 3, Pages: 779 - 787
Published: Jan 7, 2006
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 approach, XCMS, which incorporates novel nonlinear retention time alignment, matched filtration, peak detection, and peak matching. Without using...
Paper Details
Title
XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification.
Published Date
Jan 7, 2006
Volume
78
Issue
3
Pages
779 - 787
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