This article is cited in 26 papers

Expert systems for structure elucidation of organic molecules by spectral methods

M. E. Elyashberg

All-Russian Research Institute of Organic Synthesis, Moscow

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.

UDC: 543.42:681.3

Received: 25.02.1999

DOI: 10.1070/RC1999v068n07ABEH000516

 English version: Russian Chemical Reviews, 1999, 68:7, 525–547

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