The MAE of the chemical shift predictions are in Table . The average MAE for KRR across all water loadings is 1.0 ppm. The 5p-LASSO and 2p-LASSO models also demonstrated reasonable accuracy, with errors between 1 and 2 ppm, depending on the water loading. The error of the LASSO models can be partially related to the small systematic offset (Fig. ). Note that the KRR model trained on an extended database generated in this work (Section 2.5), and which is used in the following sections, provided mildly improved chemical shifts predictions over the KRR model discussed herein, with an MAE of 0.7 ppm (see Table and Section S5 † for further details).