MetFrag - In silico fragmentation for computer assisted identification of metabolite mass spectra
The new web tool of MetFrag uses a new fragmentation algorithm which allows faster and more efficient processing of the compounds. It has additional fields for setting parameters that depend on your experimental conditions during the MS acquisition. At first the parameters for the candidate database query have to be defined under Database Settings. The candidate database has to be selected which can be queried either by a monoisotopic mass, a molecular formula or comma separated database dependent identifiers. The first has to be defined together with a mass deviation in ppm. A variaty of databases can be selected including PubChem, KEGG, ChEBI and a derivatised version of the KEGG database generated by in silico TMS (trimethylsilylation) and MeOx (methoximation) derivatization.
Funding: Development and maintenance funded by de.NBI