Generate a mol_parameters object for a simple spin system with one resonance. — get_uncoupled_mol • Spectroscopy Analysis Tools (spant)

Generate a mol_parameters object for a simple spin system with one resonance.

get_uncoupled_mol(
  name,
  chem_shift,
  nucleus,
  scale_factor,
  lw,
  lg,
  full_name = NULL
)

Arguments

name: abbreviated name of the molecule.
chem_shift: chemical shift of the resonance (PPM).
nucleus: nucleus (1H, 31P...).
scale_factor: multiplicative scaling factor. Note, this value can be made complex to adjust the phase of the resonance.
lw: linewidth in Hz.
lg: Lorentz-Gauss lineshape parameter (between 0 and 1).
full_name: long name of the molecule (optional).

mol_parameters object.