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Chemically Intelligent Small Molecule Structural Elucidation Software for Mass Spectrometry


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Thermo Scientific Mass Frontier 7.0 software delivers unique features that improve ease-of-use, increase throughput of compounds analyzed, reduce potential for false results and offer more confident structural elucidation.

Mass Frontier 7.0 software features an enhanced Fragment Ion Search (FISh) screening tool, which includes automatic localization of the site of biotransformation through color coding applied to fragments common to the parent compound and its related component. FISh is a novel tool for the screening of structurally similar compounds based on the fragmentation pattern of the parent compound acquired either by theoretical fragment prediction or experimental MSn spectral trees. It utilizes the compound structure to filter out the vast majority of matrix-related background ions. It also has a new comprehensive user interface allowing flexible entry of processing parameters in a single window.

“Mass Frontier 7.0 software has many unique features that are not in any other software program,” states lead beta tester, Ji Ma, Ph.D., Principle Scientist from Amgen. “Structural elucidation is a time consuming and labor intensive process to manually interpret spectra; however Mass Frontier 7.0 software with its unique new features has significantly improved our workflow.”

Mass Frontier 7.0 software also offers a number of enhancements designed to increase productivity and improve user experience.  Users can, for example, save work in progress and processing methods to streamline metabolite identification and structural elucidation workflow so there is no loss of data. In addition, component comparison and de novo structural elucidation can be done using the innovative spectral tree comparison tool with a new proprietary algorithm and visualization options. New comprehensive and customizable reporting tools provide the user with the capability to create reports in their chosen format.

Mass Frontier 7.0 software is enhanced with new chemically intelligent tools that accelerate the interpretation of mass spectral data. The predictive fragmentation capabilities of the copyrighted HighChem Fragmentation LibraryTM are exclusive to the program and contain fragmentation mechanisms for small molecules collated from published literature, allowing users to quickly search thousands of entries. The library, together with twenty-four general ionization, fragmentation and rearrangement rules, serves as a knowledge base for the prediction of fragmentation pathways. In addition to the literature-based Fragmentation Library, Mass Frontier software also allows users to create their own unique libraries of customized fragmentation mechanisms, save them to the database, and apply them to predict fragments. Different groups of users can also easily share and manage their knowledge through the client-server capabilities.
“Unparalleled predictive fragmentation coupled with automatic deconvolution and annotation of MSn spectral ion trees facilitates the interpretation of mass spectral data,” also comments Ji Ma, Ph.D.

The program now includes an elemental composition check so that fragments containing unrecognized elements to the precursor ion are automatically discarded. In addition, the structures of precursor ions at various MSn stages are automatically displayed as the user browses through the spectral ion tree to facilitate the annotation of product ions. The user also has the ability to manually annotate additional peaks under the specified threshold.  
Mass Frontier software complements Thermo Scientific MetWorks metabolite identification software for the study of biotransformations, MetQuest screening software for simultaneous quan/qual drug metabolism and pharmacokinetic analysis and SIEVE differential analysis software for the study of metabolomics.
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