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Automatic assignment of 13 C NMR spectra based on the chemical shift/charge density relationship
Author(s) -
Bangov Ivan P.
Publication year - 1981
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270160409
Subject(s) - chemical shift , permutation (music) , multiplicity (mathematics) , spectral line , charge (physics) , chemistry , nmr spectra database , charge density , combinatorics , mathematics , physics , quantum mechanics , mathematical analysis , acoustics
An approach for the automatic assignment of 13 C spectra, based on the chemical shift/charge density relationship, is suggested. All permutations of spectral signals are computer‐generated, and for every permutation a least squares adjustment is carried out. The permutation presenting the highest correlation coefficient, or the lowest Hamilton's agreement factor, is considered to be correct. The application is exemplified by the 13 C chemical shifts of a series of aromatic compounds. It is shown that more reliable assignment is achieved if the considered permutations are restricted by taking intoaccount the signal multiplicity.