An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations

K A Blinov; M E Elyashberg; S G Molodtsov; A J Williams; E R Martirosian

doi:10.1007/s002160100757

An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations

Fresenius J Anal Chem. 2001 Apr;369(7-8):709-14. doi: 10.1007/s002160100757.

Authors

K A Blinov¹, M E Elyashberg, S G Molodtsov, A J Williams, E R Martirosian

Affiliation

¹ Advanced Chemistry Development Inc., Toronto, ON, Canada.

PMID: 11371077
DOI: 10.1007/s002160100757

Abstract

A software program for the automated structure elucidation of complex organic molecules using an expert system and utilizing 2D homo- and heteronuclear correlation 1H, 13C and 15N NMR spectroscopy is described. The methodology is illustrated on the basis of the automated structure determination of strychnine and some other examples.