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Masquerade : removing non‐sample scattering from integrated reflection intensities
Author(s) -
Coome J. A.,
Goeta A. E.,
Howard J. A. K.,
Probert M. R.
Publication year - 2012
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/s0021889812000702
Subject(s) - diffraction , beryllium , sample (material) , scattering , detector , optics , reflection (computer programming) , sample preparation , materials science , quality (philosophy) , anomalous scattering , physics , computer science , chemistry , nuclear physics , chromatography , quantum mechanics , thermodynamics , programming language
X‐ray diffraction experiments at very low temperatures require samples to be isolated from atmospheric conditions and held under vacuum. These conditions are usually maintained via the use of beryllium chambers, which also scatter X‐rays, causing unwanted contamination of the sample's diffraction pattern. The removal of this contamination requires novel data‐collection and processing procedures to be employed. Herein a new approach is described, which utilizes the differences in origin of scattering vectors from the sample and the beryllium to eliminate non‐sample scattering. The program Masquerade has been written to remove contaminated regions of the diffraction data from the processing programs. Coupled with experiments at different detector distances, it allows for the acquisition of decontaminated data. Studies of several single crystals have shown that this approach increases data quality, highlighted by the improvement in internal agreement factor with the test case of cytidine presented herein.