A colleague asked about providing simulated NMR spectra that “look like” experimental ones.
Right now, Avogadro will read NMR calculations from ORCA, Gaussian, etc. and allow you to shift the spectra (e.g., for TMS ppm) and re-scale, in addition to some peak broadening.
It doesn’t currently handle peak-scaling to match experimental integration, add peak splitting, etc.
I’d be very interested to have a script that takes a set of NMR peaks (e.g., 1H) and the molecular geometry and produces a simulated spectra.
In some cases, the QM calculation produces J coupling values, but not always, so the script would need to estimate these.