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Figure 10
(a) Comparison of regression models resulting from the NA-SS calibration data set after different alignment strategies. Regression relative to the manual procedure (blue) on the left-hand side as reference; regressions resulting from automated alignment (red) follow, with peak position calculated as (from left to right) the point of maximum intensity, the middle point of width at half-height and the middle point of width at 80% of peak height. (b) Comparison of the predicted FA fraction returned by the regression models in Fig. 8(a) for the four control samples tested. The first series (yellow) shows the expected concentrations.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 5| October 2025| Pages 1700-1711
https://doi.org/10.1107/S1600576725006910
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