Next generation fragmentation prediction software

Thermo Electron has released a significant new version of itsMass Frontier software for structure elucidation and datainterrogation and management.

Designed to function withThermo's Metabolite ID software and harnessing theopportunities offered by all the Finnigan mass spectrometers,Mass Frontier now allows more advanced utilisation of data andprovides improved, outstanding prediction capabilities.

Thesoftware will enhance drug discovery research with more efficientmetabolite identification and assist environmental laboratoriesto detect and cross-match components with contaminants andenvironmental degradants.

Acquiring data dependent scans with thenew Finnigan LTQ and LTQ FT has never been faster or easier.

Thisinformation-rich data can be stored as simplified tree structuresand filtered in a variety of ways.

Copying individual scans orMSn spectra is no longer necessary, as all data - including datathat is annotated with structures or text - can be deposited intoa common searchable repository of information.

Mass Frontiercomprises a new fragmentation library that complements thegeneral fragmentation rules set in earlier versions of thesoftware.

It now boasts over 19,000 literature reviewedfragmentation mechanisms.

In addition, its predictivefragmentation functionality is now able to support negativeionisation, adducts, clusters and unspecified groups.

In additionto the enhanced database manager, which presents a new way tostore and search spectra, new algorithms for the componentdetection of LC/MS/MS data are able to revolutionise howmetabolism data is interrogated.

Furthermore, fuzzy clusteringhas been added as a third method of classification alongsideprinciple component analysis and neural works.