NUCLEAR MAGNETIC RESONANCE SPECTRUM ASSIGNMENT METHOD

摘要

PROBLEM TO BE SOLVED: To provide an NMR spectrum assignment method for accurately estimating an experimental value by a quantum-chemical calculation method without measuring a standard specimen, performing structure assignment in a shorter time, and performing structure assignment on a plurality of sites as well, as to the assignment of an NMR spectrum of quadrupole nuclei.;SOLUTION: This method is for assigning an nuclear magnetic resonance (NMR) spectrum acquired through nuclear magnetic resonance of quadrupole nuclei contained in a measuring object specimen. This method for assigning an nuclear magnetic resonance spectrum is characterized in that an index value representing a peak of a measured NMR spectrum is compared with a theoretical index value acquired by a quantum-chemical calculation method based on the molecular structure of a substance having quadrupole nuclei assumed to be contained in the object specimen, thereby identifying the structure of the substance having quadrupole nuclei.;COPYRIGHT: (C)2009,JPO&INPIT