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本文引用的文献

1
Introducing a standard method for experimental determination of the solvent response in laser pump, X-ray probe time-resolved wide-angle X-ray scattering experiments on systems in solution.介绍一种标准方法,用于实验测定溶液体系中激光泵浦、X 射线探针时间分辨广角 X 射线散射实验中的溶剂响应。
Phys Chem Chem Phys. 2013 Sep 28;15(36):15003-16. doi: 10.1039/c3cp50751c.
2
Towards longer-lived metal-to-ligand charge transfer states of iron(II) complexes: an N-heterocyclic carbene approach.为了使铁(II)配合物的金属到配体电荷转移态具有更长的寿命:一种 N-杂环卡宾的方法。
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Resolution of structural heterogeneity in dynamic crystallography.动态晶体学中结构异质性的解析
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Real-time observation of surface bond breaking with an x-ray laser.利用 X 射线激光实时观察表面键断裂。
Science. 2013 Mar 15;339(6125):1302-5. doi: 10.1126/science.1231711.
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Wide-angle X-ray solution scattering for protein-ligand binding: multivariate curve resolution with Bayesian confidence intervals.广角 X 射线溶液散射法用于蛋白质-配体结合研究:贝叶斯置信区间的多变量曲线分辨。
Biophys J. 2013 Feb 19;104(4):873-83. doi: 10.1016/j.bpj.2012.12.019.
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Femtosecond X-ray absorption spectroscopy at a hard X-ray free electron laser: application to spin crossover dynamics.飞秒硬 X 射线自由电子激光 X 射线吸收光谱学:用于自旋交叉动力学。
J Phys Chem A. 2013 Jan 31;117(4):735-40. doi: 10.1021/jp312559h. Epub 2013 Jan 17.
7
Guest-host interactions investigated by time-resolved X‑ray spectroscopies and scattering at MHz rates: solvation dynamics and photoinduced spin transition in aqueous Fe(bipy)3(2+).利用时间分辨 X 射线光谱和 MHz 速率的散射研究主客体相互作用:水相中 Fe(bipy)3(2+)的溶剂化动力学和光致自旋转变。
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奇异值分解作为时间分辨X射线自由电子激光散射数据背景校正的工具。

Singular value decomposition as a tool for background corrections in time-resolved XFEL scattering data.

作者信息

Haldrup Kristoffer

机构信息

Centre for Molecular Movies, Department of Physics, Technical University of Denmark, Fysikvej 307, 2800 Kongens Lyngby, Denmark

出版信息

Philos Trans R Soc Lond B Biol Sci. 2014 Jul 17;369(1647):20130336. doi: 10.1098/rstb.2013.0336.

DOI:10.1098/rstb.2013.0336
PMID:24914162
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4052871/
Abstract

The development of new X-ray light sources, XFELs, with unprecedented time and brilliance characteristics has led to the availability of very large datasets with high time resolution and superior signal strength. The chaotic nature of the emission processes in such sources as well as entirely novel detector demands has also led to significant challenges in terms of data analysis. This paper describes a heuristic approach to datasets where spurious background contributions of a magnitude similar to (or larger) than the signal of interest prevents conventional analysis approaches. The method relies on singular-value decomposition of no-signal subsets of acquired datasets in combination with model inputs and appears generally applicable to time-resolved X-ray diffuse scattering experiments.

摘要

具有前所未有的时间和亮度特性的新型X射线光源——X射线自由电子激光(XFEL)的发展,使得能够获得具有高时间分辨率和卓越信号强度的非常大的数据集。此类光源发射过程的混沌性质以及全新的探测器需求,也在数据分析方面带来了重大挑战。本文描述了一种针对数据集的启发式方法,在该数据集中,与感兴趣信号大小相似(或更大)的虚假背景贡献阻碍了传统分析方法。该方法依赖于对采集数据集的无信号子集进行奇异值分解,并结合模型输入,且似乎普遍适用于时间分辨X射线漫散射实验。