Applications of artificial intelligence for chemical inference. Part XI. Analysis of carbon-13 nuclear magnetic resonance data for structure elucidation of acyclic amines

Abstract

This paper describes a computer program entitled AMINE, which uses a set of predictive rules to deduce the structures of acyclic amines from their empirical formulae and ¹³C n.m.r. spectra. The results of testing the program on 102 amines indicate that AMINE is quite accurate and selective, even for large amines with many millions of structural isomers, and demonstrate that the computerized analysis of ¹³C n.m.r. data can be a powerful analytical tool. The logical structure of the program is outlined here, including a section on the general problem of spectrum matching. Generalizations of the methods used by AMINE are suggested.