Fresenius J. Anal. Chem., 369: 709-714, 2001.
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 and E.R. Martirosian
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.
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