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QCMP100. MLDC8: Automated Analysis of NMR Spectra
by R. Laatikainen, NMR Research Group, Department of
Chemistry, University of Kuopio, P.O. Box 6, SF-70211
Kuopio, Finland
MLDC8 (Modified LAOCOON with Dipolar Couplings for 8
spins) is a program for automated analysis of high-
resolution NMR spectra. The full procedure consists of
three steps:
1. The rough adjustment of spectral parameters
on the basis of integral transforms
2. The automatic assignment of lines and the
iteration of the spectral parameters on the basis
of the line frequencies with reassigning the
lines between iteration cycles and
3. The refinement of the spectral parameters
taking the overlap of signals into account
A detailed description of the method can be found in
reference 1. An example is provided.
The present version is able to handle up to 8 spin
systems.Symmetry and x-approximation are not
exploited in the present version.
MLDC8 will run on an IBM PC/XT/AT with a hard disk and
a math coprocessor.
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Reference:
1. Laaticainen, R., J. Magn. Reson., 92, 1 (1991).
Lines of Code: 3360
FORTRAN (Microsoft v. 5.0 or later)
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