Will enhance drug discovery through efficient metabolite identification and assist environmental laboratories to detect and cross-match components with contaminants and environmental degradants
Thermo Electron has released a significant new version of its Mass Frontier software for structure elucidation and data interrogation and management.
Designed to function with Thermo's Metabolite ID software and harnessing the opportunities offered by all the Finnigan mass spectrometers, Mass Frontier now allows more advanced utilisation of data and provides improved, outstanding prediction capabilities.
The software will enhance drug discovery research with more efficient metabolite identification and assist environmental laboratories to detect and cross-match components with contaminants and environmental degradants.
Acquiring data dependent scans with the new Finnigan LTQ and LTQ FT has never been faster or easier.
This information-rich data can be stored as simplified tree structures and filtered in a variety of ways.
Copying individual scans or MSn spectra is no longer necessary, as all data - including data that is annotated with structures or text - can be deposited into a common searchable repository of information.
Mass Frontier comprises a new fragmentation library that complements the general fragmentation rules set in earlier versions of the software.
It now boasts over 19,000 literature reviewed fragmentation mechanisms.
In addition, its predictive fragmentation functionality is now able to support negative ionisation, adducts, clusters and unspecified groups.
In addition to the enhanced database manager, which presents a new way to store and search spectra, new algorithms for the component detection of LC/MS/MS data are able to revolutionise how metabolism data is interrogated.
Furthermore, fuzzy clustering has been added as a third method of classification alongside principle component analysis and neural works.
