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. It enables quantitative data analysis of identified metabolites as well as the differential analysis of metabolites across biological samples.
SimMet's comprehensive platform eliminates the need for managing and using multiple tools for metabolite research. All the metabolite data analysis, from LC-MS data processing and subsequent peak identification to statistical analyses such as principal component analysis is available in a single workspace. Loading and score plot coupled with confidence ellipses (correlation loadings and Hotelling's T2 ellipses) are supported to help researchers in understanding the relationship between metabolites and samples. Metabolite response curves are also provided to display the change in abundance of metabolites in different samples.
SimMet® is engineered to handle massive volumes of data effectively, which are typical of mass spectrometry based metabolomics work flows. Users can load half a million scans in a single project as well as export analysis results of 50,000 scans at a time. All standard vendor formats are supported to seamlessly integrate qualitative and quantitative work flow solutions.
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.