Expand description
NMR spectrum generation with Lorentzian broadening.
Combines predicted chemical shifts and J-couplings to produce a synthetic 1D NMR spectrum with Lorentzian line shapes.
Structs§
- NmrPeak
- A single peak in the NMR spectrum.
- NmrSpectrum
- Complete NMR spectrum.
- Peak
Integration - Integration result for a group of equivalent peaks.
Functions§
- compute_
nmr_ spectrum - Generate an NMR spectrum from shift predictions and J-couplings.
- compute_
nmr_ spectrum_ for_ shifts