COMPUTER-AIDED DETERMINATION OF MICROFRAGMENTARY COMPOSITION OF ORGANIC-MOLECULE BY MASS-FRAGMENTARY, H-1-NMR AND C-13-NMR SPECTRA

Authors
DERENDYAEV BG LEBEDEV KS NEKHOROSHEV SA KIRSHANSKY SP
Citation
Bg. Derendyaev et al., COMPUTER-AIDED DETERMINATION OF MICROFRAGMENTARY COMPOSITION OF ORGANIC-MOLECULE BY MASS-FRAGMENTARY, H-1-NMR AND C-13-NMR SPECTRA, Computers & chemistry, 18(1), 1994, pp. 81-88
Citations number
16
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
18
Issue
1
Year of publication
1994
Pages
81 - 88
Database
ISI
SICI code
0097-8485(1994)18:1<81:CDOMCO>2.0.ZU;2-Z
Abstract
A method of computer-aided elucidation of a fragmentary formula of an organic compound by its mass and NMR spectra has been suggested. The e fficiency 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 i s found among the top three and five candidates in the ranked list off ered by a computer, and in 70% of cases it is the first candidate of t he list.