论文标题
对Laueutil和预识别软件包的比较分析，作为处理高通量X射线设施的小分子时间分辨LAUE衍射测量的工具
A Comparative Analysis on LaueUtil and PRECOGNITION Software Packages as Tools in Treating the Small Molecule Time-Resolved Laue Diffraction Measurements at High Flux X-ray facilities
论文作者
论文摘要
使用时间分辨的光结晶图研究金属有机系统在解释时间依赖的光相图图的同时，提出了独特的挑战。在这些差异傅立叶地图中，信号对应于重金属原子的运动总是超过附着在其上的较轻原子的信号。为了系统地评估从金属有机系统获得的光差图的质量，在这项工作中，使用Laueutil和先知软件来处理[2x2]基质样Fe（II）复合物的时间分辨的LAUE晶体学数据。 Laueutil中的刚性点标识方法允许每个10个数据集识别和索引> 250,000个反射。尽管这会导致较低的完整性（<30％），但该软件仅处理高度可靠的衍射点的信息。结果，已经获得了热尺度因子中的清洁光差图和小值。在预知情况下，每个数据集索引了超过160,000个反射。所得的完整性更高（> 86％），可以通过仔细的数据处理来获得有用的光差图。但是，对Lambda曲线的完善以及样品的降解的依赖性可以反映在大型热尺度因子上，这在光差图中也有助于噪声。
Investigating metal organic systems with time-resolved photocrystallography poses a unique challenge while interpreting the time dependent photodifference maps. In these difference Fourier maps, the signals correspond to the movement of heavy metal atoms always overpower the signals from much lighter atoms attached to them. For a systematic assessment of the quality of the photodifference maps obtained from metal organic systems, in this work, LaueUtil and PRECOGNITION software were used to treat time-resolved Laue crystallography data of a [2x2] matrix-like Fe(II) complex. The rigid spot identification method in LaueUtil allows to identify and index > 250,000 reflections per 10 datasets. Though this leads to low completeness (< 30%), the software only treats the information from highly reliable diffraction spots. As a result, clean photodifference maps and small values in the thermal scale factor have been obtained. In the PRECOGNITION case, the package indexed more than 160,000 reflections per dataset. The resulting completeness is higher (>86%) and useful photodifference maps can be obtained by careful data treatment. However, the dependence on the refinement of the lambda curve as well as the degradation of the sample may be reflected on the large thermal scale factors which also contribute as noise in the photodifference maps.
