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If I were to do a simulation and obtain all the chemical shifts and coupling constants between the different atoms, how would I then predict the NMR spectrum with coupling. Without coupling, I just use the chemical shifts and compare those to a base (TMS for example) and then I have all the peak locations and I'm pretty much done. But how do I incorporate all the splittings?

My guess would be to compare the chemical shift difference between two nuclei, $i$ and $j$ with their coupling constant and when $\Delta\sigma_{ij} > J_{ij}$ then I need to split the peaks corresponding to particle $i$ and $j$ but this would mean that coupling between nuclei that are very far apart with a very small $J$ would also be split, which is not really what you want.

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  • $\begingroup$ Ah, coupling is a hard one to pin down. Sometimes it is just not visible … $\endgroup$ – Jan Aug 28 '17 at 13:56

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