A computer search system for chemical structure elucidation based on low-resolution mass spectra

A computerized search system which employs the data on the masses and relative abundances of spectral peaks and primary neutral losses is designed for computer elucidation of chemical structures. Recognition of structural fragments is based on analysis of the structures of reference compounds selected as best matches to the mass spectrum of the compound under investigation. Tests of the system on 67 “unknowns” show that the probability of recognizing a large structural fragment lies in the interval 60–80%, depending on the fragment size (100–50% of molecular weight), and that the reliability of the corresponding structural conclusion is 98%. An approach to automatic selection of the substructure common to all or several of the selected compounds is discussed.