> A colleague is considering using the ACD NMR prediction software for
> teaching purposes. Does anyone have any comments they would be
> prepared to share on the utility of this package, the quality of the
> predictions made, and its suitability for training undergraduate
> students?
Dear Gareth,
If you think you might spare them from the basics of spectral
analysis by using the shortcut via prediction, I doubt that this is
a suitable training. Regardless of the quality of the prediction,
your students also should learn to verify the result.
For Carbon-spectra most of the prediction programs work quite well
and verification of the results is rather straightforward but in
Proton-NMR the quality of prediction is much worse because of the
solvent dependence of the chemical shifts and the 3-D structure
dependence of the coupling constants.
In Proton-NMR you also have to deal with second order effects
which rely on rather accurate spectral parameters and even the
correct signs of coupling constants. The only way to teach this
is by some basics of spectral analysis and the only way to really
verify the accuracy of such Proton-NMR predictions is a complete
computational analysis of the spin-system.
At least one should know something about classical spectral
analysis and nowadays there are also tools available to do this
with much less pain (even for undergraduate students) than in
the old LAOCOON-days.
Last not least, there is not only ACD's NMR software but a lot of
other NMR-related teaching software which can be found through
Peter Lundberg's excellent compilation of NMR-Software:
http://www.york.ac.uk/depts/chem/nmr/edusoft.html
With best regards,
Matthias Niemitz
Department of Chemistry phone: + 358 17 163241
University of Kuopio fax: + 358 17 163259
P.O.B. 1627 e-mail: Matthias.Niemitz@uku.fi
FIN-70211 Kuopio, FINLAND WWW: http://www.uku.fi/perch.html