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An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations
K A Blinov1, M E Elyashberg, S G Molodtsov
1Advanced Chemistry Development Inc., Toronto, ON, Canada.
Fresenius' Journal of Analytical Chemistry
|May 24, 2001
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.