After shielding constants had been calculated for all fluorine atoms of all conformers of each molecule their values were combined. At first, the shielding constants for equivalent fluorines (CF2, CF3) were averaged by arithmetic mean. Shielding constants of fluorines of different conformers were Boltzmann averaged together using their xTB energies as weights. This left every molecule with one shielding constant for every equivalent set of fluorines. Fluorine shielding constants were converted to chemical shifts with linear regression as in Dumon et al. QM calculations were performed in parallel to ML predictions, so the linear regression was fitted to the same training set as the corresponding ML method. 19 F NMR chemical shifts are fed into the ML training set. Thus, chemical shift prediction is performed by a ML model trained on experimental 19 F NMR chemical shifts as well as QM derived 19 F NMR chemical shifts.