This work reports the instrumentation and software implementation at the Life Science X-ray Scattering (LiX) beamline at NSLS-II in support of biomolecular solution scattering. For automated static measurements, samples are stored in PCR tubes and grouped in 18-position sample holders. Unattended operations are enabled using a six-axis robot that exchanges sample holders between a storage box and a sample handler, transporting samples from the PCR tubes to the X-ray beam for scattering measurements. The storage box has a capacity of 20 sample holders. At full capacity, the measurements on all samples last for ∼9 h. For in-line size-exclusion chromatography, the beamline-control software coordinates with a commercial high-performance liquid chromatography (HPLC) system to measure multiple samples in batch mode. The beamline can switch between static and HPLC measurements instantaneously. In all measurements, the scattering data span a wide q-range of typically 0.006-3.2 Å-1. Functionalities in the Python package py4xs have been developed to support automated data processing, including azimuthal averaging, merging data from multiple detectors, buffer scattering subtraction, data storage in HDF5 format and exporting the final data in a three-column text format that is acceptable by most data analysis tools. These functionalities have been integrated into graphical user interfaces that run in Jupyter notebooks, with hooks for external data analysis software.

中文翻译：

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生命科学 X 射线散射 (LiX) 光束线上的溶液散射。

这项工作报告了 NSLS-II 生命科学 X 射线散射 (LiX) 光束线的仪器和软件实施，以支持生物分子溶液散射。对于自动静态测量，样品存储在 PCR 管中并分组在 18 位样品架中。使用六轴机器人实现无人值守操作，该机器人在存储箱和样品处理机之间交换样品架，将样品从 PCR 管运输到 X 射线束以进行散射测量。存储盒可容纳 20 个样品架。在满负荷情况下，所有样品的测量持续约 9 小时。对于在线尺寸排阻色谱，光束线控制软件与商用高效液相色谱 (HPLC) 系统配合，以批量模式测量多个样品。光束线可以在静态和 HPLC 测量之间即时切换。在所有测量中，散射数据的 q 范围很宽，通常为 0.006-3.2 Å-1。Python 包 py4xs 中的功能已开发用于支持自动数据处理，包括方位角平均、合并来自多个探测器的数据、缓冲区散射减法、HDF5 格式的数据存储以及以可接受的三列文本格式导出最终数据。大多数数据分析工具。这些功能已集成到 Jupyter 笔记本中运行的图形用户界面中，并带有外部数据分析软件的挂钩。