We have someone here who wants to analyze
1H and 2H NMR spectra of mixture of small
protonated and deuterated gases (ethylene
derivatives) dissolved in liquid crystalline
phases.
I know there're many different simulation
programs out there (I've checked the quantum
chemistry program exchange at IU), but I was
wondering which is the best one to use for
both 1H & 2H spectra simulation.
I do have xwinnmr2.1 running on one of our
new Avance machines, and I notice I have
license for NMRSIM (although I removed it
from the install thinking I'll never use it).
>From the documentation it seems that I might
be able to use this program.
Does anyone out there do this type of stuff
routinely, and can you recommend a particular
program for us. I'm just looking to save some
time so that I get to the best program that
will do what we need without trying them all.
Thanks very much in advance,
and I'll post a summary if there're many
responses.
John Chung
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chung@scripps.edu
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