xrayutilities: a versatile tool for reciprocal space conversion of scattering data recorded with linear and area detectors

General algorithms to convert scattering data of linear and area detectors recorded in various scattering geometries to reciprocal space coordinates are presented. These algorithms work for any goniometer configuration including popular four‐circle, six‐circle and kappa goniometers. The use of commo...

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Bibliographic Details
Published in:Journal of applied crystallography 2013-08, Vol.46 (4), p.1162-1170
Main Authors: Kriegner, Dominik, Wintersberger, Eugen, Stangl, Julian
Format: Article
Language:English
Subjects:
Algorithms
Approximation
computer programs
Conversion
Crystallography
data analysis
Detectors
Goniometers
Packages
Reciprocal space
Research Papers
Scattering
X-ray scattering
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Summary:General algorithms to convert scattering data of linear and area detectors recorded in various scattering geometries to reciprocal space coordinates are presented. These algorithms work for any goniometer configuration including popular four‐circle, six‐circle and kappa goniometers. The use of commonly employed approximations is avoided and therefore the algorithms work also for large detectors at small sample–detector distances. A recipe for determining the necessary detector parameters including mostly ignored misalignments is given. The algorithms are implemented in a freely available open‐source package.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889813017214