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X射线衍射数据收集与处理的自动化——一种通用方法。

Automation of the collection and processing of X-ray diffraction data -- a generic approach.

作者信息

Leslie A G W, Powell H R, Winter G, Svensson O, Spruce D, McSweeney S, Love D, Kinder S, Duke E, Nave C

机构信息

MRC Laboratory of Molecular Biology, Hills Road, Cambridge CB2 2QH, England.

出版信息

Acta Crystallogr D Biol Crystallogr. 2002 Nov;58(Pt 11):1924-8. doi: 10.1107/s0907444902016864. Epub 2002 Oct 21.

Abstract

With modern detectors and synchrotron sources, it is now routine to collect complete data sets in 10-30 min. To make the most efficient use of these resources, it is desirable to automate the collection and processing of the diffraction data, ideally to a level at which multiple data sets can be acquired without any intervention. A scheme is described to allow fully automated data collection and processing. The design is modular, so that it can easily be interfaced with different beamline-control programs and different data-processing programs. An expert system provides a communication path between the data-processing software and the beamline-control software and takes decisions about the data collection based on project information provided by the user and experimental data provided by the data-processing program.

摘要

借助现代探测器和同步辐射源,现在在10至30分钟内收集完整数据集已成为常规操作。为了最有效地利用这些资源,期望实现衍射数据收集和处理的自动化,理想情况下达到无需任何干预就能获取多个数据集的程度。本文描述了一种实现完全自动化数据收集和处理的方案。该设计是模块化的,因此可以轻松地与不同的束线控制程序和不同的数据处理程序进行接口连接。一个专家系统提供了数据处理软件和束线控制软件之间的通信路径,并根据用户提供的项目信息和数据处理程序提供的实验数据对数据收集做出决策。

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