Several resources developed by the ACM group for use in metabolomics studies are available to access below. More resources will be added to this page as projects and activities are completed.
Birmingham mEtabolite Annotation for Mass Spectrometry (BEAMS)
The BEAMS package includes several automated and seamless computational modules that are applied to putatively annotate metabolites detected in untargeted ultra (high) performance liquid chromatography-mass spectrometry or untargeted direct infusion mass spectrometry metabolomic assays in a single and automated process.
UHPLC retention time and MS/MS mass spectral fragmentation libraries
The availability of high quality UHPLC retention time data as well as metabolite mass spectral fragmentation data in the metabolomics community is essential to provide high confidence metabolite annotations and identifications.
Two mass spectral fragmentation libraries are available in .db (mzVault) format to be applied with Thermo Scientific’s Compound Discoverer software. Data were collected for mixtures of up to twenty chemical standards dissolved in solution applying predominantly HCD MS2 fragmentation. Data for greater than 500 metabolites is available in each library.
Retention time data is also available for each metabolite detected in two complementary UHPLC assays (HILIC and aqueous C18 reversed phase).