Computer-aided determination of microfragmentary composition of organic molecule by mass-, 1H- and 13C-NMR spectra

A method of computer-aided elucidation of a fragmentary formula of an organic compound by its mass and NMR spectra has been suggested. The efficiency of the method has been verified on 75 unknowns. It has been shown that in 95 and 99% of cases the sought-for fragmentary formula is found among the to...

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Bibliographic Details
Published in:Computers & chemistry 1994-03, Vol.18 (1), p.81-88
Main Authors: Derendyaev, B.G., Lebedev, K.S., Nekhorshev, S.A., Kirshansky, S.P.
Format: Article
Language:eng ; rus
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Summary:A method of computer-aided elucidation of a fragmentary formula of an organic compound by its mass and NMR spectra has been suggested. The efficiency of the method has been verified on 75 unknowns. It has been shown that in 95 and 99% of cases the sought-for fragmentary formula is found among the top three and five candidates in the ranked list offered by a computer, and in 70% of cases it is the first candidate of the list.
ISSN:0097-8485
DOI:10.1016/0097-8485(94)80026-X