I'm looking for software for simulation of simple 1D 1H spectra which
includes strong coupling. The system I wish to simulate has 12 protons
with 6 different chemical shifts (C2 symmetry) and 17 coupling
constants. I would like to simulate the spectrum with estimated couplings
and shifts, and then iterate to fit the experimental data while adjusting
the NMR parameters. I thought this software had been around for a long
time but I'm having trouble finding something which allows this level of
complexity. Any suggestions?
Thanks,
Neil
Neil E. Jacobsen, Ph.D.
NMR Facility Manager
Department of Chemistry
119 Old Chemistry
1306 E. University
University of Arizona
Tucson, AZ 85721
520-621-8146
FAX 520-621-8407
Received on Wed Feb 19 2003 - 20:51:28 MST