Kamiński Radosław, Szarejko Dariusz, Pedersen Martin N, Hatcher Lauren E, Łaski Piotr, Raithby Paul R, Wulff Michael, Jarzembska Katarzyna N
Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warsaw, Poland.
Niels Bohr Institute, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark.
J Appl Crystallogr. 2020 Sep 29;53(Pt 5):1370-1375. doi: 10.1107/S1600576720011929. eCollection 2020 Oct 1.
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 ( 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 ( detector distance or primary X-ray beam centre) reliably, even when their initial estimates are rather inaccurate.
本文提出并讨论了一种用于X射线衍射数据的简单而有效的仪器模型优化方法。该方法基于对相邻帧计算的各自归一化（单位长度）倒易矢量之间差异的最小二乘最小化。该方法主要设计用于处理从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数据和实验数据上均能良好工作。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优化方法的有效性。最后，对在生物医学先进研究中心14-ID-B（先进光子源）和ID09（欧洲同步辐射装置）光束线收集的数据集的检查表明，即使初始估计相当不准确，该方法也能够可靠地检索测角仪参数（探测器距离或初级X射线束中心）。
