Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction,Journal of Applied Crystallography

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Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction
Journal of Applied Crystallography ( IF 5.2 ) Pub Date : 2020-09-29 , DOI: 10.1107/s1600576720011929
Radosław Kamiński ₁ , Dariusz Szarejko ₁ , Martin N Pedersen ₂ , Lauren E Hatcher _{3,

4} , Piotr Łaski ₁ , Paul R Raithby ₃ , Michael Wulff ₅ , Katarzyna N Jarzembska ₁

Affiliation

A simple yet efficient instrument-model refinement method for X-ray diffraction data is presented and discussed. The method is based on least-squares minimization of differences between respective normalized (i.e. unit length) reciprocal vectors computed for adjacent frames. The approach was primarily designed to work with synchrotron X-ray Laue diffraction data collected for small-molecule single-crystal samples. The method has been shown to work well on both simulated and experimental data. Tests performed on simulated data sets for small-molecule and protein crystals confirmed the validity of the proposed instrument-model refinement approach. Finally, examination of data sets collected at both BioCARS 14-ID-B (Advanced Photon Source) and ID09 (European Synchrotron Radiation Facility) beamlines indicated that the approach is capable of retrieving goniometer parameters (e.g. detector distance or primary X-ray beam centre) reliably, even when their initial estimates are rather inaccurate.

中文翻译：

X 射线劳厄衍射归一化倒易矢量空间中的仪器模型细化

提出并讨论了一种简单而有效的 X 射线衍射数据仪器模型细化方法。该方法基于为相邻帧计算的各个归一化（即单位长度）倒数向量之间的差异的最小二乘最小化。该方法主要设计用于处理为小分子单晶样品收集的同步加速器 X 射线劳厄衍射数据。该方法已被证明在模拟和实验数据上都效果良好。对小分子和蛋白质晶体的模拟数据集进行的测试证实了所提出的仪器模型细化方法的有效性。最后，对 BioCARS 14-ID-B（先进光子源）和 ID09（欧洲同步辐射设施）光束线收集的数据集的检查表明，该方法能够检索测角仪参数（例如探测器距离或主 X 射线束中心））可靠，即使他们的初始估计相当不准确。

更新日期：2020-09-29

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