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Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs.
Journal of Synchrotron Radiation ( IF 2.4 ) Pub Date : 2020-03-31 , DOI: 10.1107/s1600577520002738
Jungmin Kim 1 , Jong Goo Kim 1 , Hosung Ki 1 , Chi Woo Ahn 1 , Hyotcherl Ihee 1
Affiliation  

Elucidating the structural dynamics of small molecules and proteins in the liquid solution phase is essential to ensure a fundamental understanding of their reaction mechanisms. In this regard, time-resolved X-ray solution scattering (TRXSS), also known as time-resolved X-ray liquidography (TRXL), has been established as a powerful technique for obtaining the structural information of reaction intermediates and products in the liquid solution phase and is expected to be applied to a wider range of molecules in the future. A TRXL experiment is generally performed at the beamline of a synchrotron or an X-ray free-electron laser (XFEL) to provide intense and short X-ray pulses. Considering the limited opportunities to use these facilities, it is necessary to verify the plausibility of a target experiment prior to the actual experiment. For this purpose, a program has been developed, referred to as S-cube, which is short for a Solution Scattering Simulator. This code allows the routine estimation of the shape and signal-to-noise ratio (SNR) of TRXL data from known experimental parameters. Specifically, S-cube calculates the difference scattering curve and the associated quantum noise on the basis of the molecular structure of the target reactant and product, the target solvent, the energy of the pump laser pulse and the specifications of the beamline to be used. Employing a simplified form for the pair-distribution function required to calculate the solute-solvent cross term greatly increases the calculation speed as compared with a typical TRXL data analysis. Demonstrative applications of S-cube are presented, including the estimation of the expected TRXL data and SNR level for the future LCLS-II HE beamlines.

中文翻译:

估计同步加速器和 XFEL 上时间分辨 X 射线溶液散射数据的信号和噪声。

阐明液相中小分子和蛋白质的结构动力学对于确保从根本上了解其反应机制至关重要。在这方面,时间分辨X射线溶液散射(TRXSS),也称为时间分辨X射线液相分析(TRXL),已被确立为一种用于获取液体中反应中间体和产物的结构信息的强大技术。溶液相,预计未来将应用于更广泛的分子。TRXL 实验通常在同步加速器或 X 射线自由电子激光器 (XFEL) 的光束线上进行,以提供强而短的 X 射线脉冲。考虑到使用这些设施的机会有限,有必要在实际实验之前验证目标实验的合理性。为此,开发了一个程序,称为 S-cube,它是解决方案散射模拟器的缩写。该代码允许根据已知的实验参数对 TRXL 数据的形状和信噪比 (SNR) 进行常规估计。具体来说,S-cube根据目标反应物和产物的分子结构、目标溶剂、泵浦激光脉冲的能量以及要使用的光束线的规格来计算差异散射曲线和相关的量子噪声。与典型的TRXL数据分析相比,计算溶质-溶剂交叉项所需的对分布函数采用简化形式大大提高了计算速度。介绍了 S-cube 的示范应用,包括估计未来 LCLS-II HE 光束线的预期 TRXL 数据和 SNR 水平。
更新日期:2020-03-31
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