NMR simulation programs
DEAR NETTERS,
Recently there was a discussion on NMR simulation programs.
We can give you some information on such programs developed in our group.
The following poster-abstract (poster presented at the XII. International
Conference on Phosphorus Chemistry in Toulouse/France 6.-10. July 1992))
introduces the results of our recent works.
************ Begin Poster-Abstract ************************************
NMR Simulation and Iteration Tools for Personal Computers
Applications in Organo Phosphorus Chemistry
G. Haegele, S. Goudetsidis, H.W. Hoeffken, T. Lenzen, R. Spiske and
U. Weber
Institute of Inorganic Chemistry and Structural Chemistry,
Heinrich-Heine-University Duesseldorf, Universitaetsstrasse 1,
W-4000 Duesseldorf, Germany
Structural analysis of organo phosphorous compounds in the liquid
and solution state is widely based on NMR spectroscopic methods
using nuclei 31P, 1H, 13C, in suitable cases further spin active
elements like 19F and others. Since modern PCs are fast enough for
simulations or iterations of NMR-spectra novel programs with con-
venient SAA user interfaces and graphical output facilities were
developed. We wish to supply laboratories in research and practi-
cal applications with the following novel tools:
DSYM-PC : can be used for simulations of systems up to 8 Spins
with I=1/2. The programm supports chemical equivalence and both
isotropic and anisotropic media. DCYM-PC : additionally supports
magnetic equivalence and nuclei with I >1/2. NMR-FILM : is a fast
simulator for interactive use producing sequences of spectra vary-
ing up to 6 parameters in film-fashion. Useful and illustrative
tool, in particular when iterations are difficult. NMDR : is a
simulator for 1D-double resonance spectra, helps to plan experi-
mental work prior to spectrometer sessions and to understand the
results hereafter. LAO: is a convenient iterator user interface to
support the work with LAOCOON 5 by simplified data input and line
assignement. Programs mentioned above represent parts of our stra-
tegy to implement towards the DAISY program package to PCs. DAISY,
previously designed for main frame computers allows for an almost
automatical iteration even in difficult spectral situations.
******** End Poster-abstract *************************************
For further information on these programs please contact the
following E-Mail-Adresses :
- AC1-0at0-ze8.rz.uni-duesseldorf.de
- DAISY-0at0-clio.rz.uni-duesseldorf.de
A NMR program package working with BRUKER 's UXNMR software
containing iterators (the "DAISY"-Package) is available for
X32 work stations.
Simulators working with WIN-NMR will be available soon.
For further information on these programs please contact BRUKER.
Rainer Fuhler
Robert Spiske.
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