Vypritskaia Angelina, Zou Xiaodong, Yang Taimin, Waterman David Geoffrey
Department of Materials and Environmental Chemistry, Stockholm University, Stockholm SE-106, Sweden.
Research Complex at Harwell, UKRI-STFC Rutherford Appleton Laboratory, Harwell, Didcot, Oxfordshire, OX11 0FA, United Kingdom.
Acta Crystallogr C Struct Chem. 2025 Jan 1;81(Pt 1):1-13. doi: 10.1107/S2053229624011148.
The DIALS package provides a set of tools for crystallographic data processing. The open-source nature of the project, and a flexible interface in which individual command-line programs each have a dedicated job, have enabled the adaptation of DIALS to a wide range of experiment types, including electron diffraction. Here we present detailed instructions for the use of DIALS to process chemical crystallography diffraction data from continuous rotation electron diffraction experiments. We demonstrate processing and structure solution from three different samples from three different instruments, including two commercial instruments dedicated to electron diffraction. Each instrument has a pixel array detector, allowing low-noise data to be obtained, resulting in high quality structures. Various new features were added to DIALS to simplify the workflow for these use cases. These are described in detail, along with useful program options for electron diffraction work.
DIALS软件包提供了一套用于晶体学数据处理的工具。该项目的开源性质以及灵活的接口（其中每个命令行程序都有专门的任务）使DIALS能够适用于广泛的实验类型，包括电子衍射。在此，我们给出使用DIALS处理连续旋转电子衍射实验中的化学晶体学衍射数据的详细说明。我们展示了来自三台不同仪器的三个不同样品的处理和结构解析，其中包括两台专门用于电子衍射的商业仪器。每台仪器都有一个像素阵列探测器，能够获取低噪声数据，从而得到高质量的结构。DIALS添加了各种新功能以简化这些用例的工作流程。将详细描述这些功能以及电子衍射工作中有用的程序选项。
