Metabolomics is a data intensive discipline whose workflow is characterized by extensive use of databases. Database applications range from compound identification (e.g. exact mass, GC-EI spectrum or MS/MS spectrum comparison) to data integration and visualization (assignment of compounds to reactions, pathways, cell compartments, etc.). The following list serves as a link collection of useful databases for metabolomics and related fields.
- NIST/EPA/NIH Mass Spectral Library
Comprehensive mass spectral library containing over 190,000 EI spectra. Includes sub-libraries with MS/MS and retention index data. Commercial.
Metabolite database containing EI spectra of ~1000 conserved metabolites. GC-quadrupole and GC-TOF versions. Commercial.
- Golm Metabolome Database
Metabolite database containing EI spectra of ~1000 conserved metabolites. Freely available.
Metabolite and Tandem MS Database containing ~43,000 metabolites and ~22,000 MS/MS spectra. Commercial.
Comprehensive, high-resolution mass spectra of metabolites. Freely accessible.
Collection of pathway and genome databases. Freely accessible.
Collection of pathways and interaction networks. Freely accessible.
Comprehensive enzyme database. Freely accessible.