The .zip file that you downloaded from the software download portal contains four mass spectral libraries. Thermo Fisher Scientific has converted these libraries to the mzVault format for compatibility with the Compound Discoverer application.
NOTE
NIST 2023 MSMS libraries that have not been converted to the mzVault format are not compatible with the Compound Discoverer application.
File name | Number of compounds | Number of Spectra | NIST Comments |
|---|---|---|---|
NIST_2023_MSMS_APCI.db | 561 | 5714 | Atmospheric-pressure chemical ionization (APCI) high-resolution–accurate mass (HRAM) extractables and leachables |
NIST_2023_MSMS_HighRes_P1.db | 28 524 | 900 039 | High resolution– accurate mass (HRAM) spectra of small molecules_Part 1 |
NIST_2023_MSMS_HighRes_P2.db | 22 739 | 784 239 | High resolution– accurate mass (HRAM) spectra of small molecules_Part 2 |
NIST_2023_MSMS_LowRes.db | 50 545 | 185 431 | Low-resolution (unit mass accuracy) spectra of small molecules |