Educational NMR software?

Peter Lundberg peterl at umdix.umdc.umu.se
Mon Oct 17 06:50:21 EST 1994


I am planning a couple of NMR courses here for 3rd and 4th year
(university) students, and would like to hear if you have any
suggestions about suitable NMR software. I thought I would have some
labs, or demos, demonstrating various concepts of NMR (such as spectral
simulation, pulse program simulation, spin operators,etc).
Unfortunately, the computer-lab here for students has only PCs, which
will (mainly) restrict me to software for windows or msdos. 

So what is available, and what experiences do you have in teaching NMR
using computer simulation? Any suggestions, suitable problems,
excercises, methods, or ideas would be greatly appreciated. *NB, I'm in
principle also interested in similar software for Mac.*

This is what I have:

* 'Raccoon' - for simulation of spectra of up to a few spins. This is
for msdos. I have no documentation (although it is pretty easy to use),
but someone said it was obtained from project Seraphim. However, I have
not seen it mentioned there (on their gopher) when I looked for an
updated version, for *windows*. Does anyone have any further
information about this program?

* 'NMR Spin System Simulation' - for a graphical simulation of
pulse-sequences (two spins - homo or hetero) with graphical views of
populations and the density matrix. A nice graphical implementation for
windows. The name is abbreviated 'sss'.

* 'Product Operator Simulation for Two Spins' - a text based program
(msdos - or windows?) which generates a graphical view of the spin
operators at the end of each step during a pulse program. The name is
abbreviated 'PROST'. Works with SoftPC on the Mac.

Well, that's the NMR pc-software I know of - there must certainly be
more? Anything else around that could be suitable?

We have WinSim from Bruker (for up to 6 spins I believe), but that is
restricted to one user presently, because we need a 'dongle' for each
machine. Otherwise it would perhaps be good to use this program for
teaching.

Would the program GAMMA be of use? I have only seen it mentioned
somewhere.

I have the 'Product Operator' Mathematica notebook by John Shriver for
Mac. Perhaps this is available for, or portable to, PC-windoze. But
then we would need a Mathematica licence for the student labs. I
suppose that Mathematica would be very useful in demonstrating
windowing functions, the 'sound of FID', etc? Anyone using it?

73, Peter


O==O ================================== O==O
O==O Peter Lundberg                     O==O
O==O Email: peterl at umdix.umdc.umu.se    O==O
O==O ============761.91141============= O==O




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