Other Metabolomics Research Groups
- Fiehn Lab
- Prenni Lab
- MeT-RO (UK Centre for Plant and Microbial Metabolomic Analysis)
- Saito lab (RIKEN)
- Shulaev lab
- Sumner Lab (Noble Foundation)
- Wishart lab (Human Metabolome Project)
Computational Software
- use Galaxy Metabolomics: introduction to using Galaxy for metabolomics
- 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