nmraspecds.utils module

utils module of the nmraspecds package.

nmraspecds.utils.convert_ppm_to_delta_kHz(values, reference_frequency=None)

convert chemical shift values to delta frequency values with the center frequency being 0 kHz.

Important

The chemical shift is given in ppm and the delta frequency is given in kHz

Parameters:

• values (np.asarray | float) – chemical shift values to be converted into frequency (kHz)

• reference_frequency (float) – reference frequency (spectrometer frequency)

Returns:

values – converted values in kHz.

Return type:

np.asarray | float

nmraspecds.utils.convert_delta_kHz_to_ppm(values, reference_frequency=None)

Convert delta frequency values to ppm values with 0 kHz being the spectrometer’s frequency.

Important

The chemical shift is given in ppm and delta frequency is given in kHz

Parameters:

• values (np.asarray | float) – frequency values (kHz) to be converted into chemical shift (ppm)

• reference_frequency (float) – reference frequency (spectrometer frequency)

Returns:

values – converted values in ppm.

Return type:

np.asarray | float