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Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction

Kaminski, R., Szarejko, Dariusz, Pedersen, Martin N., Hatcher, Lauren E. ORCID:, Kaski, Piotr, Raithby, Paul R., Wulff, Michael and Jarzembska, Katarzyna N. 2020. Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction. Journal of Applied Crystallography 53 (5) , pp. 1370-1375. 10.1107/S1600576720011929

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A simple yet efficient instrument-model refinement method for X-ray diffraction data is presented and discussed. The method is based on least-squares minimization of differences between respective normalized (i.e. unit length) reciprocal vectors computed for adjacent frames. The approach was primarily designed to work with synchrotron X-ray Laue diffraction data collected for small-molecule single-crystal samples. The method has been shown to work well on both simulated and experimental data. Tests performed on simulated data sets for small-molecule and protein crystals confirmed the validity of the proposed instrument-model refinement approach. Finally, examination of data sets collected at both BioCARS 14-ID-B (Advanced Photon Source) and ID09 (European Synchrotron Radiation Facility) beamlines indicated that the approach is capable of retrieving goniometer parameters (e.g. detector distance or primary X-ray beam centre) reliably, even when their initial estimates are rather inaccurate. Keywords: data processing; Laue diffraction; instrument models; refinement; X-ray diffraction.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Chemistry
Publisher: International Union of Crystallography
ISSN: 0021-8898
Funders: EPSRC, ESRF synchrotron, APS synchrotron
Date of First Compliant Deposit: 2 October 2020
Date of Acceptance: 29 August 2020
Last Modified: 07 Nov 2022 11:19

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