Thermo Fisher Releases Mass Frontier 6.0 Package

Thermo Fisher Scientific has launched Mass Frontier 6.0: a software package offering sophisticated features for the management, evaluation and interpretation of mass spectra. The software is applicable to small-molecule structural elucidation in a range of applications, including metabolite identification and impurity analysis in drug-discovery and toxicology studies.

Providing comprehensive spectral data and fragmentation mechanism knowledge management, this new version of Mass Frontier facilitates structural elucidation by simplifying the interpretation of MSn spectral data. The software will be showcased at the Thermo Scientific hospitality suite at the Philadelphia Marriott Downtown in Salons G-K during ASMS, which runs from 31 May to 4 June in Philadelphia. Mass Frontier 6.0 includes several software tools for processing and organising mass spectral and chromatographic data.

Providing a platform to determine structure, properties and class membership of small molecules, the software offers users fast access to useful information, providing them with the data they need to make decisions. A capability of Mass Frontier is its copyrighted Fragmentation Library, which contains fragmentation mechanisms for small molecules. These mechanisms have been collated from all available printed media dedicated to mass spectrometry.

Each mechanism, along with the chemical structures, is manually and automatically verified and saved in the library, along with complementary information such as the title, authors and the source. The library collection, together with 24 general ionisation, fragmentation and rearrangement rules, serves as a knowledge base for the prediction of fragmentation pathways from user-provided structures. With Mass Frontier 6.0, the Fragmentation Library now covers almost all published literature, allowing users to quickly search thousands of entries, eliminating the time lost to a manual literature search.

The library, along with Mass Frontier's predictive fragmentation tool and automatic spectral annotation, is intended to simplify the structural elucidation of mass spectral data. In addition to the literature-based Fragmentation Library, Mass Frontier 6.0 also allows users to create their own library of customised fragmentation mechanisms and is able to learn these mechanisms and apply them to predict fragments. The new version also offers SQL client-server capabilities for dynamic library searching and storage, which is intended to increase productivity by allowing multiple users to share access to the libraries and to manage knowledge more effectively.

Additionally, Mass Frontier provides expert-annotated spectral libraries in both positive and negative ionisation modes from common pharmaceutical compounds and human metabolites. These libraries establish an empirical knowledge database applicable to pharmacology and toxicology studies. The software features intelligent knowledge management systems with a flexible database structure, allowing heterogeneous data (spectrum, spectral tree, structure, fragmentation mechanism and experimental conditions) to be stored, transferred and queried in and between libraries.

MSn spectral trees acquired from Thermo Scientific ion trap products can be automatically deconvoluted in Mass Frontier, which assists in data comparison. The Fragment Ion Search (FISh) function provides fast screening for structurally similar compounds through filtering a list of fragments acquired either by theoretical fragment prediction or by experimental MSn spectral trees.

The product complements Thermo Scientific Metworks metabolite identification software for the study of biotransformations and Sieve differential analysis software for the study of metabolomics. The new version of the software is also fully compatible with high-resolution accurate-mass data from the Thermo Scientific LTQ Orbitrap family of products. The software streamlines data processing and boosts confidence in analytical results, according to the company. Fragmentation Library and Mass Frontier are trademarks of Highchem.

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