An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations
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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.
KeywordsSpectroscopy Organic Molecule Expert System Structure Determination Structure Elucidation
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