Database to identify unknown compounds expanded by 25,000

Abstract

The National Institute of Standards & Technology (NIST) has vastly expanded its database of molecular “fingerprints” for organic compounds to more than 265,000, the agency announced last week. Many industries use the NIST Mass Spectral Library to identify unknown compounds based on their unique signatures. Food and fragrance businesses, medical and forensic practitioners, and environmental scientists are a few of the database’s top users. The recent update included 25,000 new compounds. Of note in this addition are drugs such as synthetic cannabinoids, which can trigger psychotic episodes, and opioids including fentanyl, which are causing overdose deaths nationwide (see page 24). NIST has published the database since 1989. The data are created using high quality-control standards to ensure they are accurate, says Stephen Stein, the chemist who oversees the library. “It’s a very specialized activity, and nobody else does it at the level or scale that we do.”