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Definitions: NCS - non-crystallographic symmetry; Rpim - precision-indicating merging factor; Rwork - crystallographic residual factor; Rfree - free crystallographic residual factor.
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While the segment factor is 48.2 and the merge factor is 98.0, ENVI 5.0 works best, and the result is given in Figure 14.
Different lower case letters indicate significant differences at α = 0.05 using comparisons of nested models (separate vs. merged factor levels) based on likelihood ratio tests.
The segmentation scale factor is set to be 36.8, and the merging scale factor is chosen as 98.0.
Rp.i.m, precision-indicating merging R factor, was calculated as described [58].
Since a and b cell parameters are very similar, data were also processed in a tetragonal crystal system, point groups P4 or P422, but in both cases the merging R factor was significantly higher (around 0.30), and the orthorhombic system was selected.
The two merging scale factors, i.e., the spectral scale factor Q and the texture scale factor M, are combined to decide the final number of regions in the segmentation result.
bPrecision-indicating merging R-factor [ 42].
The data extended to 2.3−2.5 Å with the merging R factors ranging between 11.9% and 13.6% (see Table 1).
Factors I and II demanded that categories two and three were merged, whereas factor III needed categories 3 and 4 collapsed together.
In the subsequent meetings, the categories were discussed again and merged into factors that, at the end, were part of the themes.
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