XCMS

Version: 1.53.1

Short Description

XCMS is a framework for processing and visualization of chromatographically separated and single-spectra mass spectral data.

Description

XCMS is a framework for processing and visualization of chromatographically separated and single-spectra mass spectral data. Imports from AIA/ANDI NetCDF, mzXML, mzData and mzML files. Preprocesses data for high-throughput, untargeted analyte profiling.

The package also includes some R-scripts that realize various functions in the PhenoMeNal Galaxy:

• show-chromatogram: show a chromatogram of a single mzML file

Key features

• Processing LC/MS and GC/MS data

Approaches

• Metabolomics / Untargeted

Instrument Data Types

• MS / LC-MS
• MS / GC-MS

Tool Authors

• Colin A. Smith
• Ralf Tautenhahn
• Steffen Neumann
• Paul Benton
• Christopher Conley
• Johannes Rainer

Container Contributors

• Kristian Peters (IPB-Halle)

Website

• http://metlin.scripps.edu

Git Repository

• https://github.com/sneumann/xcms

Publications

• Benton HP, Wong DM, Trauger SA, Siuzdak G: XCMS2: Processing Tandem Mass Spectrometry Data for Metabolite Identification and Structural Characterization. Anal Chem 80(16):6382-6389. doi:10.1021/ac800795f.