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Figure 4
Distributions of two example parameters v, e.g. P20 and P43+ of atom C1. (a) A parameter with all values within vtotal ± stotal. (b) A parameter with one outlier. The distributions are plotted both as histogram bars and as fitted Gaussian functions. The value derived from the refinement against all data vtotal with the estimated standard uncertainty stotal is depicted in grey, while the distribution of the value with vmean and standard deviation smean of the refinements against the 20 different training sets is given in red.

Volume 4| Part 4| July 2017| Pages 420-430
ISSN: 2052-2525