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569. DNMR5: Iterative Nuclear Magnetic Resonance Program
for Unsaturated Exchange-Broadened Bandshapes (VAX
Version)
by David S. Stephenson and Gerhard Binsch, Institute of Organic Chemistry, University of Munich, Munich, FRG (QCPE 365) Converted and modified by Clifford B. LeMaster, Carole L. LeMaster and Nancy S. True, Department of Chemistry, University of California, Davis, California 95616 DNMR5 is the iterative version of DNMR3 (QCPE 165). It uses an improved and simplified DNMR3 as a subroutine. Up to 16 parameters (chemical shifts, coupling constants, populations, effective transverse relaxation times, exchange rate constants, 2 baseline parameters and the spectral origin) may simultaneously be optimized by the least-squares fitting of a theoretical bandshape to experimental digitized CW NMR signal intensities. The optimization is constrained by the total experimental bandshape integral corrected for baseline increment and baseline tilt. The iterative minimization algorithm is based on a judicious interpolation between the gradient and Gauss-Newton parameter-correction vectors with respect to direction as well as length. The raw band-shape data are smoothed and truncated prior to the iterative calculation. The program outputs information about the progress of the iteration, an error analysis of the final parameters and an agreement factor based on a calculated RMS noise figure, and optionally produces plots of the original spectrum, of the smoothed and truncated spectrum and of the computed spectrum, either on separate sheets or as superimposed traces. In addition to the standard output, this package produces a spectrum file which can be used to drive a plotter. FORTRAN 77 (VAX) Lines of Code: 5124 |