The Chemically Intelligent Small Molecule Structural Elucidation Software for Mass Spectrometry

Thermo Scientific Mass Frontier 7.0 software offers a confident path from spectra to structure

SAN JOSE, CA – Thermo Fisher Scientific Inc., the world leader in serving science, today announced Mass Frontier 7.0, the newest release 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. Thermo Fisher will showcase the software within its booth during the 27th Montreux Symposium on LC/MS, being held November 10th – 12th, in Montreux, Switzerland.

Thermo Scientific Mass Frontier 7.0 software delivers unique features that improve ease-of-use, increase throughput of compounds analyzed, reduce potential for false results and offer more confident structural elucidation.

Mass Frontier 7.0 software features an enhanced Fragment Ion Search (FISh) screening tool, which includes automatic localization of the site of biotransformation through color coding applied to fragments common to the parent compound and its related component. 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 utilizes 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 lead beta tester, Ji Ma, Ph.D., Principle Scientist from Amgen. “Structural elucidation is a time consuming and labor intensive process to manually interpret spectra; however Mass Frontier 7.0 software with its unique new features has significantly improved our workflow.”

Mass Frontier 7.0 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 visualization options. New comprehensive and customizable reporting tools provide the user with the capability to create reports in their chosen format.

Mass Frontier 7.0 software is 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 twenty-four general ionization, fragmentation and rearrangement rules, serves as a knowledge base for the prediction of fragmentation pathways. In addition to the literature-based Fragmentation Library, Mass Frontier software also allows users to create their own unique libraries of customized 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.

“Unparalleled predictive fragmentation coupled with automatic deconvolution and annotation of MSn spectral ion trees facilitates the interpretation of mass spectral data,” also comments Ji Ma, Ph.D.

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

Mass Frontier software complements Thermo Scientific MetWorks metabolite identification software for the study of biotransformations, MetQuest screening software for simultaneous quan/qual drug metabolism and pharmacokinetic analysis and SIEVE differential analysis software for the study of metabolomics.

For a demonstration of Mass Frontier 7.0 software, visit the Thermo Scientific booth during the 27th Montreux Symposium on LC/MS. For further information, call +1 866-463-6522, e-mail [email protected] or visit www.thermoscientific.com/massfrontier

Thermo Scientific is part of Thermo Fisher Scientific, the world leader in serving science.

Fragmentation Library and Mass Frontier are trademarks of HighChem, Ltd.

About Thermo Fisher Scientific

Thermo Fisher Scientific Inc. (NYSE: TMO) is the world leader in serving science. Our mission is to enable our customers to make the world healthier, cleaner and safer. With revenues of more than $10 billion, we have approximately 35,000 employees and serve customers within pharmaceutical and biotech companies, hospitals and clinical diagnostic labs, universities, research institutions and government agencies, as well as in environmental and process control industries. We create value for our key stakeholders through two premier brands, Thermo Scientific and Fisher Scientific, which offer a unique combination of continuous technology development and the most convenient purchasing options. Our products and services help accelerate the pace of scientific discovery, and solve analytical challenges ranging from complex research to routine testing to field applications. Visit www.thermofisher.com.