Thermo Fisher Scientific has launched MetWorks 1.1.0, an updated version of its metabolite identification software. The software eases automated acquisition, processing and reporting of LC/MSn data for biotransformation studies. It is compatible with all Thermo Scientific mass spectrometers capable of performing MS/MS and MSn fragmentation.
MetWorks 1.1.0 features enhanced tools that allow users to distinguish xenobiotic components from endogenous biological matrix interferences in LC/MSn chromatograms and spectra. Key improvements to the software include the automatic generation of a Data-Dependent Parent Mass Table (DDPT) and the ability to filter components to exclude duplicates originating from adducts and isotopic contributions
Users can apply up to six multiple mass defect filters (MMDFs), based on high-resolution, exact mass and mass deficiencies of the parent-drug and its putative metabolites. Chromatograms and spectra filtered using MMDFs contain fewer endogenous compounds and excipient materials, reducing the manual intervention of eliminating false positives from the results.
Isotopic spectral pattern recognition techniques, as well as MSn spectral correlation procedures are used to identify common product ions and mass shifts related to specific fragment neutral losses. The structure column in the MetView table can be used to attach a molecular structure drawing (.mol file) to a potential putative candidate.