SimMet processes LC-MS data for peak detection, peak picking and retention time alignment. It enables users to identify metabolites using MS and MS/MS data in batch mode. Besides quantitative data analysis of identified metabolites, it facilitates differential analysis of metabolites across biological samples.
The SimMet database includes 68,459 metabolite species from various biological sources such as Humans, E.coli. and supports 2,34,284 MS/MS spectra with 354 adducts for 9,390 metabolites from NIST MS/MS databases. Additional biological information such as metabolite common name, systematic name, mass, composition and links to the other databases are also made available for easy reference.
SimMet® offers accurate identification of metabolites by matching observed MS/MS spectra against standard MS/MS spectra of metabolites.
SimMet® accepts experimental mass spectrometry data in standard file formats such as .txt, .xls, .mzData and .mzXML. It can read Thermo Scientific (*.raw) and SCIEX (*.wiff) and Bruker Corporation's (.baf, .yep and .fid) native data files. The program is capable of importing data from complete chromatographic runs i.e up to 200,000 scans.