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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
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