One of the world’s largest and most widely used databases of molecular fingerprints is the NIST Mass Spectral Library, and that library just got larger still.
On June 6, NIST added fingerprints from more than 25,000 compounds to the library, bringing the total number to more than 265,000.
This library contains fingerprints of organic compounds—a class of carbon-containing molecules that exist in an endless variety, both natural and man-made.
“This library is used by scientists and engineers in virtually every industry,” said Stephen Stein, the NIST chemist who oversees the Mass Spectral Library. He rattled off just a few uses: diagnosing medical conditions, conducting forensic investigations, identifying environmental pollutants and developing new fuels.
“And anything having to do with food,” he said, since the taste of a food is determined by the complex mixture of organic molecules within it. “The flavor and fragrance industries live and die by this stuff.”
Among the important compounds whose fingerprints are included in this upgrade are many dangerous drugs. These include dozens of synthetic cannabinoids—aka “synthetic marijuana”—which can cause psychotic episodes, seizures and death. Also included are more than 30 types of fentanyl, the synthetic opioid that is driving an epidemic of overdoses nationwide.
Having the fingerprints of these compounds in the Mass Spectral Library will help law enforcement and public health officials fight the spread of these new and dangerous substances.
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