Fast searching for identical 13C NMR spectra via inverted files

Wiley - Tập 15 Số 2 - Trang 178-187 - 1981
Wolfgang Bremser1, H. Wagner2, Barbara Franke2
1Central Research, BASF Aktiengesellschaft, D 6700 Ludwigshafen, FRG
2Information Science, BASF Aktiengesellschaft, D 6700 Ludwigshafen, FRG

Tóm tắt

AbstractInverted files of spectral features should be employed when searching for identical or similar spectra. The efficiency of interescting the entries for chemical shifts with a small deviation is very high for larger molecules and incomplete spectra. A novel spectral code describing the spectral appearance in hierarchical order (SAHO) facilitates the search for complete spectra with a relatively high tolerance of the chemical shifts. A vailable information on the chemical composition of the molecule, as well as the incusion of SFOR‐multiplicities, will further narrow down the number of suitable reference compounds.

Từ khóa


Tài liệu tham khảo

Bremser W., 1980, Chem. Ztg, 104, 53

(a) See for example Sadtler Research Laboratories Nuclear Magnetic Resonance Spectra Philadelphia1965–1980.

Johnson L. F., 1972, Carbon‐13 NMR‐Spectra

Brügel W., 1979, Handbook of NMR Spectral Parameters

Breitmaier E., 1975, Atlas of Carbon‐13 NMR Data

Formacek V., 1976, 13‐C Data Bank

Bremser W., 1979, Carbon‐13 NMR Spectral Data

10.1002/mrc.1270080104

10.1007/BF00552340

10.1016/S0003-2670(01)83866-6

10.1002/mrc.1270111102

Voelter W., 1973, Chem. Ztg, 9, 91

1973, Chem. Ztg, 9, 507

Clerc J. T., 1973, Top. Curr. Chem., 39, 91

10.1002/mrc.1270070211

BASF‐GBF‐ISAS collection of at present 31000 spectra of 24000 different compounds published in part in Ref. 5.

10.1016/S0003-2670(01)83100-7

CAS Printed Access Tools CAS Columbus (1976).

W.Bremser E.Frank B.FrankeandH.Wagner J. Chem. Res. M1401(1979).

10.1021/ac50038a018

W.Bremser unpublished results.

Thông tin
Thông tin xuất bản

Wiley

Tập 15 Số 2

178-187

Thông tin tác giả