Elsevier MDL Partnership with MathSpec Speeds Research by Enabling Faster Identification of Chemical Structures from Mass Spectral Data
Innovative software predicts possible structures for given mass spectra using MDL®Available Chemicals Directory
San Ramon, CA and Arlington Heights, IL — June 21, 2007 — Elsevier MDL is partnering with MathSpec, Inc. to enable researchers using MathSpec's Rational Numbers™ FragSearch program to elucidate chemical structures from mass spectral data using MDL® Available Chemicals Directory (MDL ACD), the industry-standard chemical sourcing database. This capability will improve R&D productivity by enabling scientists to quickly identify small organic compounds from accurate-mass fragmentation data collected by liquid chromatography/mass spectrometry (LCMS) instruments, reducing the need for traditional mass spectral libraries.
The Rational Numbers program assists researchers in identifying small organic compounds from mass spectral data. The program uses MDL ACD to find compounds with molecular structures that are consistent with the mass spectral data, outputting a list of the possible molecules that could have produced the data along with the corresponding MDL Numbers where available.
The list of MDL Numbers generated by the Rational Numbers program can be imported into the DiscoveryGate® online content platform or the MDL® Isentris® system, enabling researchers to locate compounds of interest for purchase in MDL ACD. In addition, the 'Also found in' links in DiscoveryGate and the Isentris 3.0 availability service (coming this summer) offer immediate connections to other relevant information on the same compounds in other data sources.
"Rational Numbers FragSearch software is a very easy-to-use tool that allows mass spectrometrists to search the MDL Available Chemicals Directory for compounds consistent with their accurate-mass fragmentation data," said Dr. Daniel Sweeney, President of MathSpec. "Searching is accomplished by comparing the heavy atom distributions of modular structures generated from mass spectral data to the heavy atom distributions of molecular structures found in MDL ACD. We needed the most reliable structure database available, and this is MDL ACD."
"This partnership supports research workflows by accelerating the identification of structures from LCMS data," said Dr. Trevor Heritage, Senior VP and Chief Scientific Officer of Elsevier MDL. "The use of MDL ACD with MathSpec’s powerful search tool also confirms ACD’s position as the premier database of commercially available chemical structures."
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About Elsevier MDL
Elsevier MDL provides informatics, database and workflow solutions that accelerate successful scientific R&D by improving the speed and quality of scientists' decision making. Researchers around the world depend on Elsevier MDL for innovative and reliable discovery informatics software solutions and services augmented by 400 Elsevier chemistry and life sciences journals and related products. For more information, visit www.mdl.com. Elsevier is a world-leading publisher of scientific, technical and medical information products and services. For more information, visit www.elsevier.com. Elsevier is part of Reed Elsevier Group plc, a world-leading publisher and information provider. Reed Elsevier's ticker symbols are REN (Euronext Amsterdam), REL (London Stock Exchange), RUK and ENL (New York Stock Exchange). For more information, visit www.reedelsevier.com.
About MathSpec, Inc.
MathSpec, Inc. provides mass spectrometrists with software tools for identifying small molecules.
For further information on the company and its products, see http://www.mathspec.com.
Elsevier is a world-leading provider of information solutions that enhance the performance of science, health, and technology professionals, empowering them to make better decisions, deliver better care, and sometimes make groundbreaking discoveries that advance the boundaries of knowledge and human progress. Elsevier provides web-based, digital solutions — among them ScienceDirect, Scopus, Research Intelligence and ClinicalKey— and publishes over 2,500 journals, including The Lancet and Cell, and more than 35,000 book titles, including a number of iconic reference works. Elsevier is part of RELX Group, a world-leading provider of information and analytics for professional and business customers across industries. www.elsevier.com
Phone: +1 925 543 5400
Dr. Daniel Sweeney
Phone: +1 888-840-4994