Application of artificial intelligence for chemical inference. XXV. A computer program for automated empirical 13C NMR rule formation
Tom M. Mitchell, Gretchen M. Schwenzer · Organic Magnetic Resonance · 1978
Abstract A computer program which generates empirical rules associating 13C NMR shifts with local structural environments is described. The program uses a heuristic method to search for common structural features for those carbon atoms exhibiting similar shifts. Rules have been generated by our program from a combined set of acyclic amine and paraffin data. Examples of these rules are presented, and their performance as a tool for structure elucidation is examined.