Construction of Carbon-13 Nuclear Magnetic Resonance Database System with Intensities

Abstract

A ¹³C-NMR database system is described for the spectra of pure organic compounds obtained under the complete decoupling of the ¹H-NMR. In this database the peak positions, the relative intensities, and the line widths for broad lines are included, together with the spectral assignments given in the structural formula. Since the relative intensities depend on the measuring conditions, the sample and measuring conditions are also included in the database. The spectral pattern with a lorentzian line shape is generated for user′s access. The data structure and the problems in constructing the ¹³C-NMR database are discussed, especially for the spectral assignments, the splittings due to the coupling with the magnetic nuclei other than ¹H, the relative intensities, and other important points concerning the reliability of the database.