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Calculating NMR-spectra with Wolfram Language

Posted 7 years ago
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POSTED BY: Hans Dolhaine
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POSTED BY: Moderation Team

This is a great contribution!

I've wanted to be able to do these calculations in WL for a while now, especially since LAOCOON3 was no longer available.

Let me know if you would like to optimize chemical shifts and coupling constants to fit observed data. We should be able to import spectra from an instrument data file (either the raw FID or the transformed spectrum), and use FindMinimum or NMinimize.

POSTED BY: Robert Nachbar

Thanks Robert.

I modified the notebook by putting all functions and other goodies needed in initialization cells. Now it is easier to calculate a spectrum "directly". See notebook NMR1.

It seems to turn out that the method of Part2 is faster, at least for 3-Spin-Systems.

Then I changed the notebook again to allow for an application of FindMinimum or NMinimize. See notebook NMR2 - but that does not work, and I have no idea why. Can anyone help here?

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POSTED BY: Hans Dolhaine

I modified the function delta to take 2 lists of numbers, rather than just 2 numbers, and now the function works as expected, as does the optimization.

Regarding fitting spectra in general, I was actually thinking of fitting the actual line shape of the observed spectrum. This is particularly important when lines are close together and the apparent chemical shift of a peak is shifted. All one needs are the signal intensities for a transformed and phase corrected FID.

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POSTED BY: Robert Nachbar
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