Bernstein Herbert J, Andrews Lawrence C, Diaz Jorge A, Jakoncic Jean, Nguyen Thu, Sauter Nicholas K, Soares Alexei S, Wei Justin Y, Wlodek Maciej R, Xerri Mario A
Ronin Institute for Independent Scholarship, c/o NSLS-II Bldg 745, Brookhaven National Laboratory, Upton, New York 11973, USA.
Ronin Institute for Independent Scholarship, 9515 NE 137th St., Kirkland, Washington 98034, USA.
Struct Dyn. 2020 Jan 9;7(1):014302. doi: 10.1063/1.5128498. eCollection 2020 Jan.
In macromolecular crystallography, higher flux, smaller beams, and faster detectors open the door to experiments with very large numbers of very small samples that can reveal polymorphs and dynamics but require re-engineering of approaches to the clustering of images both at synchrotrons and XFELs (X-ray free electron lasers). The need for the management of orders of magnitude more images and limitations of file systems favor a transition from simple one-file-per-image systems such as CBF to image container systems such as HDF5. This further increases the load on computers and networks and requires a re-examination of the presentation of metadata. In this paper, we discuss three important components of this problem-improved approaches to the clustering of images to better support experiments on polymorphs and dynamics, recent and upcoming changes in metadata for Eiger images, and software to rapidly validate images in the revised Eiger format.
在大分子晶体学中，更高的通量、更小的光束和更快的探测器为使用大量非常小的样品进行实验打开了大门，这些实验能够揭示多晶型物和动力学信息，但需要对同步加速器和X射线自由电子激光（XFEL）的图像聚类方法进行重新设计。管理数量级更多的图像的需求以及文件系统的限制，促使从诸如CBF这样简单的单图像单文件系统向诸如HDF5这样的图像容器系统过渡。这进一步增加了计算机和网络的负载，并且需要重新审视元数据的呈现方式。在本文中，我们讨论了这个问题的三个重要组成部分——改进的图像聚类方法以更好地支持多晶型物和动力学实验、艾iger图像元数据的近期和即将发生的变化，以及用于快速验证修订后的艾iger格式图像的软件。
