Processing two-dimensional X-ray diffraction and small-angle scattering data in DAWN 2.
Processing two-dimensional X-ray diffraction and small-angle scattering data in DAWN 2.
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DOI：
10.1107/s1600576717004708
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发表时间：
2017-06-01
影响因子：
6.1
通讯作者：
Wilhelm H
中科院分区：
文献类型：
--
作者：
Filik J;Ashton AW;Chang PCY;Chater PA;Day SJ;Drakopoulos M;Gerring MW;Hart ML;Magdysyuk OV;Michalik S;Smith A;Tang CC;Terrill NJ;Wharmby MT;Wilhelm H
DAWN 2中实现的粉末校准和处理软件包为二维衍射实验提供了自动衍射几何校准和数据处理环境。可定制的处理链允许执行数据处理步骤，将原始二维数据转换为有意义的数据和衍射图。处理数据的来源得到维护，这保证了数据处理的可重复性和透明度。本文介绍了一个用于粉末X射线衍射和小角X射线散射数据校正和处理的软件包。它提供了大量的数据处理和可视化工具，以及一个命令行脚本接口，用于实时处理和合并复杂的数据处理任务。可定制的处理链允许执行许多数据处理步骤，将单个图像或一批原始二维数据转换为有意义的数据和一维衍射图。已处理的数据文件包含应用于数据的每个过程的完整数据出处。即使对于高能量和大探测器倾斜角，校准程序也可以自动运行。一些功能通过特定的用例突出显示。
The Powder Calibration and Processing packages implemented in DAWN 2 provide an automated diffraction-geometry calibration and data processing environment for two-dimensional diffraction experiments. The customizable processing chains permit the execution of data processing steps to convert raw two-dimensional data into meaningful data and diffractograms. The provenance of the processed data is maintained, which guarantees reproducibility and transparency of the data treatment. A software package for the calibration and processing of powder X-ray diffraction and small-angle X-ray scattering data is presented. It provides a multitude of data processing and visualization tools as well as a command-line scripting interface for on-the-fly processing and the incorporation of complex data treatment tasks. Customizable processing chains permit the execution of many data processing steps to convert a single image or a batch of raw two-dimensional data into meaningful data and one-dimensional diffractograms. The processed data files contain the full data provenance of each process applied to the data. The calibration routines can run automatically even for high energies and also for large detector tilt angles. Some of the functionalities are highlighted by specific use cases.