Construction of Proton Nuclear Magnetic Resonance Parameter Database System

Abstract

A ¹H-NMR database comprised of NMR parameters, i.e., the chemical shifts and the coupling constants, is described. The data are compiled from the literature after full evaluation as well as from the data obtained in our laboratory, and registered to a master file, from which an access file for users is made. Spectral patterns are generated by a calculation using the parameters in the database on user′s request. The calculation program and the procedure for extraction of the parameters are discussed. Advantages and limitations of the parameter database are also pointed out.