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Optimization and evaluation of data quality for charge density studies
Author(s) -
Zhurov Vladimir V.,
Zhurova Elizabeth A.,
Pinkerton A. Alan
Publication year - 2008
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/s0021889808004482
Subject(s) - charge (physics) , charge density , detector , software , data collection , quality (philosophy) , computer science , data quality , experimental data , diffraction , materials science , computational physics , physics , data mining , statistics , optics , mathematics , engineering , particle physics , telecommunications , programming language , metric (unit) , operations management , quantum mechanics
Criteria for the evaluation of hardware and software for the collection of charge density diffraction data are presented with examples. Evaluation of charge density studies using area detectors (based on 61 data sets) indicates that, although it is possible to obtain excellent data using such detectors, there are significant shortcomings which need to be addressed.