Thermo Fisher Mass Frontier 7.0 structural elucidation software

Mass Frontier 7.0 is Thermo Fisher’s latest release of its small molecule structural elucidation software. The software simplifies the management, evaluation and interpretation of mass spectral data and can be used for metabolism, metabolomics, forensics, natural products, impurities and degradants research.

The software delivers features that improve ease of use, increase throughput of compounds analysed, reduce potential for false results and offer more confident structural elucidation.

The software features an enhanced fragment ion search (FISh) screening tool, which includes automatic localisation of the site of biotransformation through colour 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 uses 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.

The 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 spectral tree comparison tool with a new algorithm and visualisation options. New comprehensive and customisable reporting tools provide the user with the capability to create reports in their chosen format.

The software is enhanced with chemically intelligent tools that accelerate the interpretation of mass spectral data. The predictive fragmentation capabilities of the HighChem Fragmentation Library contain fragmentation mechanisms for small molecules collated from published literature, allowing users to quickly search thousands of entries.