An Integrated Spectral Data Base System Including IR, MS, 1H-NMR, 13C-NMR, ESR and Raman Spectra

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Abstract
An integrated spectral data base system named SDBS was constructed, in which six kinds of spectral data, i.e., data of IR, MS, 1H-NMR, 13C-NMR, ESR and Raman spectra were compiled in an integrated way under the control of a directory data base. The spectra data are full pattern data and/or numerical data depending on the features of the spectra, most of which were obtained in our laboratory. Three options are provided as mode of access. In LOOK option the spectra for a given compound are displayed; in SEARCH option the identification of unknown compounds as well as the estimation of NMR chemical shifts and/or of the sub-structure of a molecule are possible; and in SIMULATE option, 1H-NMR and ESR spectra are generated from the NMR and ESR parameters, respectively. At present, approximately 17000 compounds are registered in the directory data base.

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