Applications of artificial intelligence for organic chemistry: Analysis of C-13 spectra

摘要

An expert system has been developed to aid in the analysis of carbon-13 nuclear magnetic resonance (13C nmr) spectra of complex organic molecules. This system uses a knowledge base of rules relating substructural and spectral features: these rules are derived automatically from data for known structures. Such rules have a number of current, practical applications relating to spectrum prediction. They also constitute the basis of a method for the structural interpretation of 13C spectral data of unknown compounds. This method, which is basically a constraint refinement search, provides for a much more complete analysis of such data than any approach currently utilized.