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Analysis of multicrystal pump–probe data sets. II. Scaling of ratio data sets
Author(s) -
Fournier Bertrand,
Sokolow Jesse,
Coppens Philip
Publication year - 2016
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273315024055
Subject(s) - scaling , data set , anisotropy , residual , synchrotron , laser , least squares function approximation , materials science , optics , intensity (physics) , mathematics , physics , statistics , algorithm , geometry , estimator
Two methods for scaling of multicrystal data collected in time‐resolved photocrystallography experiments are discussed. The WLS method is based on a weighted least‐squares refinement of laser‐ON/laser‐OFF intensity ratios. The other, previously applied, is based on the average absolute system response to light exposure. A more advanced application of these methods for scaling within a data set, necessary because of frequent anisotropy of light absorption in crystalline samples, is proposed. The methods are applied to recently collected synchrotron data on the tetra‐nuclear compound Ag 2 Cu 2 L 4 with L = 2‐diphenylphosphino‐3‐methylindole. A statistical analysis of the weighted least‐squares refinement residual terms is performed to test the importance of the scaling procedure.