Expert systems for structure elucidation of organic molecules by spectral methods

Abstract

The state-of-the-art of the investigations aimed at creating expert systems for establishing the structure of organic molecules from IR, ¹H and ¹³C NMR spectra is analysed. Computer methods used for identification of molecular fragments, generation of their structure and spectra prediction are considered. Principles of the creation of modern expert systems and general strategy of solving structural problems are discussed. The bibliography includes 174 references.