Report 77 26 Computer Assisted Structure Elucidation Ranking

Stanford KSL of Candidate Structures, Based on Comparison between Predicted and Observed Mass Spectra. Mass spec'ral data may be used in structural studies in several ways: 1) For examp:.e, we can create a fragmentation theory based on examination of sets of known structures and their associated mass spectra. All of these operations can, in principle be translated into a set of instructions in a computer program. Some of these programs we have presented in the past. One of these programs uses a combination of a predictor which uses a theory of mass spectrometry to predict the spectra of candidate structures, and an evaluation function which compares the predictions with the observed spectrum of the unknown, assigning a goodnes-of-fit score to each candidate.