dp5.nmr_processing.proton.process

Functions

integrate_and_remove_impurities(mol, ...)	Takes the molecular structure, identifies relevant peaks
proton_assignment(nmr_data, molecule, ...)	Handles final round of impurity removal arguments: - NMRData object - molecule(rdkit.Mol): rdkit Mol object to track the atom numbering - shifts(list): list of predicted shifts - labels(list) list of proton labels returns: list of experimetal peak values, same order as in shifts
proton_processing(total_spectral_ydata, uc, ...)	Handles the initial processing, peak picking, solvent removal and integration.