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Figure 3
Scores of PC1 and PC2 from PCA applied to case 1, i.e. data from simulation 5 (a), case 2, i.e. experimental data (b), and case 3, the loadings obtained after the PCA giving as input the occupancies from sequential refinement (c). The scatter plot of these analyses is reported in the supporting information (Figs. S12–S14); the analysis was limited to the first two PCs, able to explain 95 and 97% of the variance in experimental and simulated data, respectively.

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ISSN: 2053-2733
Volume 75| Part 2| March 2019| Pages 214-222
https://doi.org/10.1107/S2053273318017618
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