Analysis of Inevitable Variation in C13 or HNMR Spectra Derived from One Substance for a aStructure Elucidation on the Basis of a Concept of Informational Homology

概要

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Abstract　In order to design a spectral comparison complementary with structure elucidation, actual aspects of differences among C13- or H-nmr spectra of a common compound were examined. Two handbooks, one for C13- and one for H-nmr spectra, were assumed to be data bases of the reference spectra. The handbooks were searched for common substances whose about 400 spectra were used as exercises in three books. It was confirmed that spectral variation was inevitable whenever spectral data are extracted from the literature. Such variation is ascribed to natural measurement error, sensitivity of certain kinds of compounds, unconscious change of measurement condition, and human editorial mistake. Therefore, not only spectral search but also structure search of spectra are to be important auxiliary functions of structure elucidation system.
山形大学の論文
1992-04-20