NIST Upgrades Molecular 'Fingerprints' Database

Scientists rely on the NIST Mass Spectral Library to accurately identify chemical compounds when conducting investigations and in other work.

One of the world's largest, most widely used databases of "molecular fingerprints" — a tool for identifying unknown compounds — has been enlarged. The NIST Mass Spectral Library expanded on June 6 when NIST added fingerprints from more than 25,000 compounds to the library, bringing the total number to more than 265,000. It contains fingerprints of organic compounds and is "used by scientists and engineers in virtually every industry," said Stephen Stein, the NIST chemist who oversees the Mass Spectral Library. He said the uses include diagnosing medical conditions, conducting forensic investigations, identifying environmental pollutants, and developing new fuels, "and anything having to do with food" because 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, according to NIST, including dozens of synthetic cannabinoids and more than 30 types of fentanyl, the synthetic opioid that is driving an epidemic of overdoses nationwide.

Having their fingerprints in the Mass Spectral Library will help law enforcement and public health officials fight the spread of these new and dangerous substances.

NIST, a Commerce Department agency, has released the latest version of the Mass Spectral Library, and the software needed to run it, to more than 60 distributors that bundle the data and software into mass spectrometry instruments. Owners of existing instruments can also download the latest version from distributors online.

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