Thermo Fisher Scientific Launches MetWorks™ 1.1.0 Metabolite Identification Software

Thermo Fisher Scientific Inc., the world leader in serving science, today launched MetWorks™ 1.1.0, an updated version of its proven metabolite identification software. Thermo Scientific Metworks™ 1.1.0 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. Key improvements to the software include:

• Automatic generation of a Data-Dependent Parent Mass Table (DDPT)
• Component filtering to exclude duplicates originating from adducts and isotopic contributions
• Flexibility to apply up to six multiple mass defect filters (MMDF’s), which are based on high-resolution, exact mass and mass deficiencies of the parent-drug and its putative metabolites. Chromatograms and spectra filtered using MMDF’s 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 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

Integration of Mass Frontier™ predictive fragmentation software within the MetWorks™ 1.1.0 workflow process has drastically improved the assessment for automated metabolite identification studies. Mass Frontier™ predictive fragmentation tools significantly decrease the time researchers require to confidently identify and generate lists of drug metabolites. MetWorks™ 1.1.0 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.

This powerful and flexible data-mining tool for small molecules will be demonstrated in a new, pre-recorded webinar. Entitled “MetWorks™ 1.1.0 Software for the Confident Analysis of Putative Biotransformation Data”, the webinar is available for download from the Article Webpage.