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QCMP059. DNMR5: Iterative Nuclear Magnetic Resonance
Program for Unsaturated Exchange-Broadened
Bandshapes
by David S. Stephenson and Gerhard Binsch,
Institute of Organic Chemistry, University of
Munich, Munich, Germany (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 band-shape 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 interation, 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. This system contains a program (SPT) which permits one to view the spectrum immediately on the PC screen. This graphics program is a Microsoft Quick BASIC and requires EGA graphics. Microsoft FORTRAN (v. 3.3 or later) Lines of Code: 5124 |