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

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dc.abstract.enA simple yet efficient instrument-model refinement method for X-ray diffraction data is presented and discussed. The method is based on leastsquares 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.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSzarejko, Dariusz
dc.contributor.authorKamiński, Radosław
dc.contributor.authorWulff, Michael
dc.contributor.authorŁaski, Piotr
dc.contributor.authorRaithby, Paul R.
dc.contributor.authorPedersen, Martin N.
dc.contributor.authorJarzembska, Katarzyna
dc.contributor.authorHatcher, Lauren E.
dc.date.accessioned2024-01-25T04:20:02Z
dc.date.available2024-01-25T04:20:02Z
dc.date.issued2020
dc.description.financePublikacja bezkosztowa
dc.description.number5
dc.description.volume53
dc.identifier.doi10.1107/S1600576720011929
dc.identifier.issn0021-8898
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/109388
dc.identifier.weblinkhttp://journals.iucr.org/j/issues/2020/05/00/jo5062/jo5062.pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Applied Crystallography
dc.relation.pages1370-1375
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.endata processing
dc.subject.enLaue diffraction
dc.subject.eninstrument models
dc.subject.enrefinement
dc.subject.enX-ray diffraction
dc.titleInstrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction
dc.typeJournalArticle
dspace.entity.typePublication