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394. MIMER: NMR Simulation Program
by Ole H. Manscher, Jens Peter Jacobsen and Kjeld Schaumburg, Department of Chemical Physics, University of Copenhagen, Universitetsparken 5, Denmark The purpose of this program is to simulate steady state NMR spectra in the weak observation field limit, to simulate homo and hetero double resonance experiments, and to simulate the results of selective population transfer experiments (SPT). The program MIMER/1 is an extended version of the LAOCOON program (QCPE 111). The program includes X factorization and equivalence factorization. The eigenvalues and eigenvectors are ordered according to descending eigenvalues and symmetry. The numerical stability of the iterations is strongly improved by this feature. The weighted iterative refinement of parameters is based on the assignment of transition numbers. The error analysis include 50% and 95% confidence limits, variance-convariance coefficients, correlation coefficients and a "t distribution" test for the consistency of the applied model. For the line assignment strategy, the method of Kirchhoff1 is included. In MIMER/1, one of the options allows the calculation of intensity changes due to selective perturbation of specific transitions in the spectrum. This option does not permit iteration. MIMER/2 includes calculation of homo and hetero decoupled spectra. Line positions, intensities and information concerning the line width are produced. It is not possible to use MIMER/2 for iterative refinement. _________ Reference: 1. W. H. Kirchhoff, Journal of Molecular Spectroscopy, 41, 333 (1972). _________ FORTRAN IV (IBM) Lines of Code: 3295 Recommended Citation: K. Schaumburg et al., QCPE 13, 394 (1981). |