NMR simulation programs

From: <FUHLERR-0at0-ze8.rz.uni-duesseldorf.de>
Subject: NMR simulation programs
Date: Fri, 14 Aug 92 14:01:17 CET
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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