Thermo Fisher Scientific has launched the 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 wide 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.
Mass Frontier 6.0 includes several new software tools for processing and organising mass spectral and chromatographic data. It provides a platform to determine structure, properties and class membership of small molecules.
The platform's Fragmentation Library contains fragmentation mechanisms for small molecules, 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 as well as other information such as the title, authors and source of the information. 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.
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 intelligently. The new version also offers SQL client-server capabilities for dynamic library searching and storage, which increases productivity by allowing multiple users to easily share access to the libraries and manage knowledge more effectively. The platform also provides expert-annotated spectral libraries in both positive and negative ionisation modes from common pharmaceutical compounds and human metabolites.
Additionally, MSn spectral trees acquired from Thermo Scientific ion trap products can be automatically deconvoluted in Mass Frontier, which assists in data comparison.