NIST12

NIST12 is a collection of mass spectral reference data extensively used by different laboratories to identify unknown chemical compounds. The collection contains mass spectra obtained by electron ionization (EI) and tandem mass spectrometry (MS/MS). The data sets are grouped based on the compound class including drugs, pesticides, toxins, explosives, and others.

Each data set is comprised of a set of mass spectra and chemical information regarding the compound. The spectra are annotated with chemical structure information and a list of relevant molecular fragments. This information aids in identifying unknown compounds by searching the spectra against a library of known spectra.

The NIST12 database is frequently updated to include new and relevant compounds, ensuring that it remains a reliable reference for researchers working on chemical identification. The database can be accessed online or purchased as software for offline use.