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An intensity evaluation method: EVAL ‐14
Author(s) -
Duisenberg Albert J. M.,
KroonBatenburg Loes M. J.,
Schreurs Antoine M. M.
Publication year - 2003
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/s0021889802022628
Subject(s) - mosaicity , diffractometer , reflection (computer programming) , intensity (physics) , interference (communication) , ab initio , crystal (programming language) , anisotropy , physics , computational physics , optics , diffraction , computer science , x ray crystallography , quantum mechanics , computer network , channel (broadcasting) , programming language , scanning electron microscope
A reflection intensity integration method is presented based upon ab initio calculation of three‐dimensional ( x , y , ω) reflection boundaries from a few physical crystal and instrument parameters. It is especially useful in challenging circumstances, such as the case of a crystal that is far from spherical, anisotropic mosaicity, α 1 α 2 peak splitting, interference from close neighbours, twin lattices or satellite reflections, and the case of streaks from modulated structures, all of which may frustrate the customary profile‐learning and ‐fitting procedures. The method, called EVAL ‐14, has been implemented and extensively tested on a Bruker Nonius KappaCCD diffractometer.