Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction.
Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction.
复制标题
X 射线劳厄衍射归一化倒易矢量空间中的仪器模型细化。
DOI：
10.1107/s1600576720011929
复制
发表时间：
2020
影响因子：
6.1
通讯作者：
Kaminski R
中科院分区：
文献类型：
--
作者：
Kaminski R
提出并讨论了一种简单而有效的X射线衍射仪模型修正方法。该方法基于为相邻帧计算的各个归一化(即，单位长度)互反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辐射X射线劳厄衍射数据。该方法在模拟数据和实验数据上都取得了良好的效果。在小分子和蛋白质晶体的模拟数据集上进行的测试证实了所提出的仪器-模型精化方法的有效性。最后，对BioCARS 14-ID-B(高级光子源)和ID09(欧洲同步辐射设施)光束线收集的数据集的检查表明，该方法能够可靠地恢复测角仪参数(例如探测器距离或初级X射线束中心)，即使它们的初始估计相当不准确。
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.