To address limitations, and to derive mation functions for the simulation of 19 F NMR spectra of titanium (oxy)fluorides, we have revisited the analysis of Murakami et al. . Fig. shows calculated σ iso data for TiF 4 plotted against the corresponding experimental δ iso values reported by Murakami et al. . The data form two distinct clusters, corresponding to terminal and bridging F, at low and high σ iso values respectively. As reported by Murakami et al., the full dataset does show an approximately linear relation-ship between σ iso and δ iso values. Zooming in on the data for terminal and bridging fluorine atoms (Figs. and, respectively), however, highlights the deficiencies of fitting a single linear model to both groups of data. The observation that these 19 F NMR data are not well described by a single linear relationship is, perhaps, unsurprising, given the significant difference in local chemical environment and bonding for fluorine atoms directly bonded to two versus one Ti centres. To account for the categorical difference between bridging and non-bridging fluorine atoms, we fit separate linear models to the two clusters of data. This approach is much better able to quantitatively describe the correlation between σ iso and δ iso within each category of fluorine atoms (bridging versus non-bridging), and we obtain best-fit linear relationships of δ iso = -0.830σ iso + 44.1 for bridging F, and δ iso = -1.116σ iso + 67.2 for terminal F. Figs. ) show an equivalent treatment of the DFT-calculated σ csa and experimentally derived δ csa data. Fitting the linear relationship δ csa = aσ csa to the full σ csa versus δ csa dataset (Fig. ) gives a poor fit, with the data for terminal and bridging fluorine atoms showing systematic deviations from the average best-fit model. By fitting separate functions to the data for the terminal (Fig. ) fluorine atoms and for the bridging (Fig. ) fluorine atoms, respectively, however, we obtain two transformation functions that much more accurately describe the quantitative relationship between σ csa and δ csa in TiF 4 .