To better analyze the similarities between behavior of different Tsites as a function of the water loading, a principal component analysis (PCA) was carried out on vectors composed of relative changes in chemical shifts with water loading for each site, and the resulting principal components for each T-site were clustered with the K-means algorithm. This resulted in separation of the T-sites into three distinct groups (see Fig. ), which could be roughly related to their positions in the MFI framework (sinusoidal or straight channel and other positions). The analysis of the PCA components showed that the main distinction between these groups lies in the way how chemical shift changes for low water loadings (0 to 2 water molecules), while the chemical shift behavior for higher water loadings (3 waters and above) is similar for all T sites (see Section S7 † for further details).