Comparative evaluations of mass spectral data bases

AbstractRecent reports from the National Institute of Science and Technology (NIST) state that its large (53,994) collection of mass spectra is unique in “consisting almost entirely of complete spectra.” Our study of the 1989 Registry of Mass Spectral Data of 139,859 different spectra shows that its 53,994 spectra containing the most peaks average 108 peaks per spectrum, 48% larger than the NIST data base. Further, in matching unknown spectra of compounds present in both files, by using criteria yielding 68% reliability, 14% of the possible correct answers were recalled with the NIST data base versus 36% with the Registry