BIOINFORMATICS

Mass Frontier 7.0

10 November 2010

Thermo Fisher Scientific

Thermo Fisher Scientific has announced the launch of Mass Frontier 7.0, the latest version 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. It delivers features that improve ease-of-use, increase throughput of compounds analyzed, reduce potential for false results and offer more confident structural elucidation.

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, is also present. 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 utilises 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 Ji Ma, lead beta tester and principle scientist from Amgen. ‘Structural elucidation is a time consuming and labour-intensive process to manually interpret spectra; however, Mass Frontier 7.0 software with its unique new features has significantly improved our workflow.’

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

Mass Frontier 7.0 software is also 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 24 general ionisation, fragmentation and rearrangement rules, serves as a knowledge base for the prediction of fragmentation pathways.

Mass Frontier software also allows users to create their own unique libraries of customised 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.

The program now includes an elemental composition check so that fragments containing unrecognised 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. 

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