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Thermo Fisher Scientific new update of metabolite identification software

Thermo Fisher Scientific Mass Spectrometry : 14 November, 2007  (New Product)
Thermo Fisher Scientific has launched MetWorks 1.1.0, an updated version of the company’s 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 utilised.

MetWorks 1.1.0 software features enhanced tools that enable 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 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. 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.
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