Structure Identification Using the Nuclear Magnetic Resonance Spectral Database

抄録

A computer software system for structure identification using nuclear magnetic resonance (NMR) spectra is described. For this purpose search files are created from full spectral patterns. In the search files peak information is stored, including positions and intensities as well as other search items such molecular formula, molecular, weight, etc. in order to assist in identification. The¹H-NMR area intensity is used rather than the peak height intensity which is used in other spectroscopic methods. This enables us to utilize, in addition to peak positions, the ranges of peak positions for the complex patterns characteristic of¹H-NMR spectra as input data for the identification. The problems and limitations of the structure identification by¹H-NMR spectra relating to the frequency dependence are discussed. A brief description is given regarding structure identification by¹³C-NMR spectra in connection with¹H-NMR spectra.