Released by the National Institute of Standards and Technology (NIST), an updated version of the world’s standard mass spectral library—Standard Reference Database 1A (NIST26)—is now available. This database stores the unique chemical "fingerprints" (mass spectra) of hundreds of thousands of compounds.
The library, first released in 1988, is preinstalled on many commercial mass spectrometers and used globally by researchers to identify unknown substances.
A Major Expansion
The update significantly bolsters both core components of the library:
- Electron Ionization (EI) Library: Gained approximately 35,000 new compounds, bringing the total to over 382,180 spectra.
- Tandem Library: Welcomed 17,000 new compounds, totaling 68,635 spectra.
What’s New in the Database?
The updated catalog now includes a wide range of novel and increasingly relevant compounds:
- Minor cannabinoids (e.g., from cannabis)
- Nitazenes (a class of potent synthetic opioids)
- Thiophenes (sulfur-containing organic molecules recently detected on Mars)
- Alkylated polycyclic aromatic hydrocarbons (PAHs) found on asteroid Bennu
- Plant-based derivatives of serotonin and dopamine (including N-(p-Coumaroyl) serotonin and N-Methyldopamine)
- An expanded set of per- and polyfluoroalkyl substances (PFAS)
How It Works
NIST scientists generate these spectra using mass spectrometers. These instruments ionize and fragment chemical compounds, then sort the fragments by their mass-to-charge ratio. This process creates a unique, reproducible spectrum for each chemical, allowing for accurate identification by comparison.
For more information, visit the Mass Spectrometry Data Center’s website at chemdata.nist.gov.