Metabolite identification software

MetWorks 1.1.0 is an updated version of Thermo Fisher Scientific's metabolite identification software. The software facilitates automated acquisition, processing and reporting of LC/MSn data in support of biotransformation studies. MetWorks software is compatible with all Thermo Scientific mass spectrometers capable of performing MS/MS and MSn fragmentation. In addition, MetWorks allows high-resolution accurate mass data from the Thermo Scientific LTQ Orbitrap and LTQ FT instruments to be fully leveraged.

MetWorks 1.1.0 software features enhanced tools that facilitate distinguishing xenobiotic components from endogenous biological matrix interferences in LC/MSn chromatograms and spectra.

The software features automatic generation of a data-dependent parent mass table (DDPT) and component filtering to exclude duplicates originating from adducts and isotopic contributions. It has flexibility to apply up to six multiple mass defect filters (MMDFs), which are 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, thereby reducing the manual intervention of eliminating false positives from the results. Isotopic spectral pattern recognition techniques as well as MSn spectra 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.

Integration of Mass Frontier predictive fragmentation software within the MetWorks 1.1.0 workflow process has improved the assessment for automated metabolite identification studies. Mass Frontier predictive fragmentation tools decrease the time researchers require to confidently identify and generate lists of drug metabolites. The software collates and converts this information, including calculated elemental formulae, chemical structures and chromatograms, into easy-to-read reports. In addition, the software supports storage of user-generated mass spectral libraries.