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On ab initio indexing of Laue diffraction patterns
Journal of Applied Crystallography ( IF 5.2 ) Pub Date : 2021-01-22 , DOI: 10.1107/s1600576720015988
Adam Morawiec

The Laue method allows for fast pattern acquisition, but its use in structural studies is limited by the complexity of data processing. In particular, automatic ab initio indexing of Laue patterns is not trivial. This paper describes measures improving the effectiveness of indexing software. The first such measure is to adjust the positions of Laue spots on the basis of a mesh of lines fitted in a consistent way. Two other modifications enlarge the set of cells tested as potential primitive lattice cells. The last modification concerns eliminating solutions representing superlattices of the true reciprocal lattice. The impact of using these schemes on the chances of obtaining correct indexing solutions is illustrated. The described procedures can be implemented to create fully automatic software for ab initio indexing of Laue patterns.

中文翻译:

关于劳厄衍射图的从头定标

Laue方法可以进行快速模式采集,但在结构研究中的使用受到数据处理复杂性的限制。特别是,Laue模式的自动从头开始索引并非易事。本文介绍了提高索引软件有效性的措施。第一种这样的措施是在以一致方式拟合的线网的基础上调整劳厄点的位置。其他两个修改扩大了作为潜在原始晶格单元测试的单元格的集合。最后的修改涉及消除表示真实倒易晶格的超晶格的解。说明了使用这些方案对获得正确索引解决方案的机会的影响。可以执行所描述的过程来创建用于Laue模式的从头开始索引。
更新日期:2021-02-02
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