Automatic assignment of 13C NMR spectra based on the chemical shift/charge density relationship

Wiley - Tập 16 Số 4 - Trang 296-303 - 1981
Ivan P. Bangov1
1Institute of Organic Chemistry, Bulgarian Academy of Sciences, Sofia 1113, Bulgaria

Tóm tắt

AbstractAn approach for the automatic assignment of 13C 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 13C 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.

Từ khóa


Tài liệu tham khảo

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Thông tin xuất bản

Wiley

Tập 16 Số 4

296-303

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