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Elsevier MDL Partnership with MathSpec Speeds Research by Enabling Faster Identification of Chemical Structures from Mass Spectral Data


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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