COMPUTER TECHNIQUES FOR MASS-SPECTRAL IDENTIFICATION

Techniques generally available for computer identification of unknown mass spectra include the following retrieval systems: PEAK, a user interactive system for reference file interrogation; KB, in which the two most abundant peaks every 14 mass units are used for matching, as proposed by Blemann and his associates at MIT; and PBM, a Probability Based Matching system employing weighting of mass and abundance data and reverse searching. Tests with a large number of unknown mass spectra have demonstrated the superiority of PBM, especially for unknown spectra of mixtures. The only generally applicable computer system for interpretation of mass spectra is the Self-Training Interpretive and Retrieval System (STIRS).