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Linear least‐squares adjustment of UB matrix elements and the prediction of reflection positions
Author(s) -
Wilkinson C.
Publication year - 1990
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889889013026
Subject(s) - diffractometer , reflection (computer programming) , least squares function approximation , matrix (chemical analysis) , crystallography , optics , materials science , mathematics , physics , chemistry , computer science , crystal structure , statistics , estimator , composite material , programming language
A method is presented for the linear least‐squares refinement of small changes in the UB matrix elements and diffractometer offsets in single‐crystal diffractometer experiments. It thus affords a rapid method for calculating the consequent changes in the positions of the centres of Bragg reflections.