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瑞士光源高通量自动化数据采集软件(SDU)。

SDU - software for high-throughput automated data collection at the Swiss Light Source.

机构信息

Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland.

出版信息

J Synchrotron Radiat. 2023 May 1;30(Pt 3):538-545. doi: 10.1107/S1600577523002631. Epub 2023 Apr 12.

Abstract

Recent advances in automation have fostered the development of unattended data collection services at a handful of synchrotron facilities worldwide. At the Swiss Light Source, the installation of new high-throughput sample changers at all three macromolecular crystallography beamlines and the commissioning of the Fast Fragment and Compound Screening pipeline created a unique opportunity to automate data acquisition. Here, the DA+ microservice software stack upgrades, implementation of an automatic loop-centering service and deployment of the Smart Digital User (SDU) software for unattended data collection are reported. The SDU software is the decision-making software responsible for communications between services, sample and device safety, sample centering, sample alignment with grid based X-ray diffraction and, finally, data collection.

摘要

自动化技术的最新进展推动了全球少数几个同步加速器设施实现无人值守的数据采集服务。在瑞士光源,所有三个大分子晶体学光束线都安装了新的高通量样品更换器,并且快速片段和化合物筛选管道投入使用,这为自动化数据采集创造了独特的机会。在这里,报告了 DA+微服务软件堆栈升级、自动循环中心服务的实现以及用于无人值守数据采集的智能数字用户(SDU)软件的部署。SDU 软件是负责服务、样品和设备安全、样品中心、基于网格的 X 射线衍射的样品对准以及最终数据采集之间通信的决策软件。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a15/10161886/878ad5861216/s-30-00538-fig1.jpg

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