Abstract
A simulation program to analyze multiple-pulse and two-dimensional FT NMR experiments using density matrix theory is reported. The program computes analytical expressions for NMR signals arising from an nmS n spin system (where I and S are spin- 1 2 nuclei and 1 ⩽ m, n ⩽ = 3), after the application of a pulse sequence specified by the input data. The simulation program has been designed to be quite general and incorporates a number of features including irradiation from a broadband decoupler, effects of phase cycling the pulses and receiver, and pulses of any given flip angle. The essential features of density matrix description of NMR experiments, implementation of the density matrix computation, and some results from simulation of DEPT, INADEQUATE, and two-dimensional heteronuclear shift correlation experiments are presented.
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