Other Metabolomics Research Groups

Computational Software

  • XCMS: software package (in R) for metabolite profiling from LC-MS data
  • mMass: analysis program data in Bruker .fid, mzData and mzXML formats
  • MZMine: toolbox for visualization and analysis of LC-MS data in netCDF or mzXML
  • MetaboAnalyst: tool suite for metabolic data analysis
  • Sirius: tool for metabolite identification using mass spectrometry
  • Skyline: builds SRM/MRM methods and analyzes resulting data
  • NIST Chemistry WebBook: provides thermochemical, thermophysical, and ion energetics data
  • Exact Mass Calculator (SIS): determines the exact mass of a single isotope of a species and the relative abundance of that isotope
  • MassWolf: converts MassLynx native acquisition files to mzXML
  • msconvert
  • ReAdW: convert Xcalibur native acquisition (.RAW) files to mzXML

Metabolomics Societies/Community