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Application study of infrared free-electron lasers towards the development of amyloidosis therapy. 红外自由电子激光器在淀粉样变治疗发展中的应用研究。
IF 2.5 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-08-12 DOI: 10.1107/S1600577522007330
Mikiko Jindo, Kazuhiro Nakamura, Hisashi Okumura, Koichi Tsukiyama, Takayasu Kawasaki

Amyloidosis is known to be caused by the deposition of amyloid fibrils into various biological tissues; effective treatments for the disease are little established today. An infrared free-electron laser (IR-FEL) is an accelerator-based picosecond-pulse laser having tunable infrared wavelengths. In the current study, the irradiation effect of an IR-FEL was tested on an 11-residue peptide (NFLNCYVSGFH) fibril from β2-microglobulin (β2M) with the aim of applying IR-FELs to amyloidosis therapy. Infrared microspectroscopy (IRM) and scanning electron microscopy showed that a fibril of β2M peptide was clearly dissociated by IR-FEL at 6.1 µm (amide I) accompanied by a decrease of the β-sheet and an increase of the α-helix. No dissociative process was recognized at 6.5 µm (amide II) as well as at 5.0 µm (non-specific wavelength). Equilibrium molecular dynamics simulations indicated that the α-helix can exist stably and the probability of forming interchain hydrogen bonds associated with the internal asparagine residue (N4) is notably reduced compared with other amino acids after the β-sheet is dissociated by amide I specific irradiation. This result implies that N4 plays a key role for recombination of hydrogen bonds in the dissociation of the β2M fibril. In addition, the β-sheet was disrupted at temperatures higher than 340 K while the α-helix did not appear even though the fibril was heated up to 363 K as revealed by IRM. The current study gives solid evidence for the laser-mediated conversion from β-sheet to α-helix in amyloid fibrils at the molecular level.

淀粉样变性是由淀粉样原纤维沉积到各种生物组织中引起的;目前,对这种疾病的有效治疗方法几乎没有定论。红外自由电子激光器(IR-FEL)是一种基于加速器的皮秒脉冲激光器,具有可调谐的红外波长。在本研究中,我们测试了IR-FEL对来自β2-微球蛋白(β2M)的11-残基肽(NFLNCYVSGFH)纤维的辐照效应,目的是将IR-FEL应用于淀粉样变性的治疗。红外显微光谱(IRM)和扫描电镜显示,在6.1 μ m(酰胺I)处,β2M肽纤维被IR-FEL明显解离,β-片减少,α-螺旋增加。在6.5µm(酰胺II)和5.0µm(非特定波长)处未发现解离过程。平衡分子动力学模拟表明,β-片经酰胺I特异性辐照解离后,α-螺旋结构能够稳定存在,与其他氨基酸相比,形成与内部天冬酰胺残基(N4)相关的链间氢键的概率显著降低。这一结果表明,N4在β2M纤维的解离过程中对氢键的重组起着关键作用。结果表明,当温度高于340 K时,β-薄片发生断裂,而当温度达到363 K时,α-螺旋仍未出现。本研究在分子水平上为激光介导淀粉样原纤维从β-薄片到α-螺旋的转化提供了有力的证据。
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引用次数: 2
Beamline simulations using monochromators with high d-spacing crystals. 用高d间距晶体单色仪进行光束线模拟。
IF 2.5 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-08-12 DOI: 10.1107/S160057752200707X
X J Yu, X Chi, T Smulders, A T S Wee, A Rusydi, M Sanchez Del Rio, M B H Breese

Monochromators for synchrotron radiation beamlines typically use perfect crystals for the hard X-ray regime and gratings for soft X-rays. There is an intermediate range, typically 1-3 keV (tender X-rays), which common perfect crystals have difficulties covering and gratings have low efficiency, although some less common crystals with high d-spacing could be suitable. To evaluate the suitability of these crystals for a particular beamline, it is useful to evaluate the crystals' performance using tools such as ray-tracing. However, simulations for double-crystal monochromators are only available for the most used crystals such as Si, Ge or diamond. Here, an upgrade of the SHADOW ray-tracing code and complementary tools in the OASYS suite are presented to simulate high d-spacing crystals with arbitrary, and sometimes complex, structures such as beryl, YB66, muscovite, etc. Isotropic and anisotropic temperature factors are also considered. The YB66 crystal with 1936 atomic sites in the unit cell is simulated, and its applicability for tender X-ray monochromators is discussed in the context of new low-emittance storage rings.

用于同步辐射光束线的单色仪通常使用完美的硬x射线晶体和软x射线光栅。有一个中间范围,通常是1-3 keV(温柔的x射线),普通的完美晶体很难覆盖,光栅效率低,尽管一些不太常见的高d间距晶体可能是合适的。为了评估这些晶体对特定光束线的适用性,使用诸如光线追踪之类的工具来评估晶体的性能是有用的。然而,双晶单色仪的模拟只适用于最常用的晶体,如Si, Ge或金刚石。本文提出了SHADOW光线追踪代码的升级版和OASYS套件中的补充工具,用于模拟具有任意(有时是复杂)结构的高d间距晶体,如绿宝石、YB66、白云母等。同时考虑了各向同性和各向异性的温度因素。对具有1936个原子位的YB66晶体进行了模拟,并在新型低发射度存储环的背景下讨论了其在软x射线单色仪中的适用性。
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引用次数: 0
Multicolor single-analyzer high-energy-resolution XES spectrometer for simultaneous examination of different elements. 多色单分析仪高能量分辨率XES光谱仪,可同时检测不同元素。
IF 2.5 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-08-12 DOI: 10.1107/S1600577522007561
Antal Mikeházi, Jihad El Guettioui, István B Földes, György Vankó, Zoltán Németh

The present work demonstrates the performance of a von Hámos high-energy-resolution X-ray spectrometer based on a non-conventional conical Si single-crystal analyzer. The analyzer is tested with different primary and secondary X-ray sources as well as a hard X-ray sensitive CCD camera. The spectrometer setup is also characterized with ray-tracing simulations. Both experimental and simulated results affirm that the conical spectrometer can efficiently detect and resolve the two pairs of two elements (Ni and Cu) Kα X-ray emission spectroscopy (XES) peaks simultaneously, requiring a less than 2 cm-wide array on a single position-sensitive detector. The possible applications of this simple yet broad-energy-spectrum crystal spectrometer range from quickly adapting it as another probe for complex experiments at synchrotron beamlines to analyzing X-ray emission from plasma generated by ultrashort laser pulses at modern laser facilities.

本文演示了基于非常规锥形硅单晶分析仪的von Hámos高能分辨率x射线光谱仪的性能。该分析仪使用不同的一次和二次x射线源以及硬x射线敏感CCD相机进行测试。分光计的设置也具有射线追踪模拟的特点。实验和模拟结果表明,锥形光谱仪可以同时有效地探测和分辨两对元素(Ni和Cu)的Kα x射线发射光谱(XES)峰,而单台位置敏感探测器的阵列宽度小于2 cm。这种简单但宽能谱晶体光谱仪的可能应用范围从快速适应它作为同步加速器光束线复杂实验的另一个探针到分析现代激光设备中超短激光脉冲产生的等离子体的x射线发射。
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引用次数: 0
AXEAP: a software package for X-ray emission data analysis using unsupervised machine learning. AXEAP:使用无监督机器学习进行x射线发射数据分析的软件包。
IF 2.5 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-07-21 DOI: 10.1107/S1600577522006786
In Hui Hwang, Mikhail A Solovyev, Sang Wook Han, Maria K Y Chan, John P Hammonds, Steve M Heald, Shelly D Kelly, Nicholas Schwarz, Xiaoyi Zhang, Cheng Jun Sun

The Argonne X-ray Emission Analysis Package (AXEAP) has been developed to calibrate and process X-ray emission spectroscopy (XES) data collected with a two-dimensional (2D) position-sensitive detector. AXEAP is designed to convert a 2D XES image into an XES spectrum in real time using both calculations and unsupervised machine learning. AXEAP is capable of making this transformation at a rate similar to data collection, allowing real-time comparisons during data collection, reducing the amount of data stored from gigabyte-sized image files to kilobyte-sized text files. With a user-friendly interface, AXEAP includes data processing for non-resonant and resonant XES images from multiple edges and elements. AXEAP is written in MATLAB and can run on common operating systems, including Linux, Windows, and MacOS.

Argonne x射线发射分析包(AXEAP)已开发用于校准和处理由二维(2D)位置敏感探测器收集的x射线发射光谱(XES)数据。AXEAP旨在通过计算和无监督机器学习将2D x射线图像实时转换为x射线光谱。AXEAP能够以类似于数据收集的速度进行这种转换,允许在数据收集期间进行实时比较,减少从千兆字节大小的图像文件存储到千字节大小的文本文件的数据量。AXEAP具有用户友好的界面,包括对来自多个边缘和元素的非谐振和谐振x图像的数据处理。AXEAP是用MATLAB编写的,可以在常见的操作系统上运行,包括Linux、Windows和MacOS。
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引用次数: 2
3D deep convolutional neural network segmentation model for precipitate and porosity identification in synchrotron X-ray tomograms. 三维深度卷积神经网络分割模型在同步加速器x射线层析成像中的沉淀和孔隙度识别。
IF 2.5 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-07-29 DOI: 10.1107/S1600577522006816
S Gaudez, M Ben Haj Slama, A Kaestner, M V Upadhyay

New developments at synchrotron beamlines and the ongoing upgrades of synchrotron facilities allow the possibility to study complex structures with a much better spatial and temporal resolution than ever before. However, the downside is that the data collected are also significantly larger (more than several terabytes) than ever before, and post-processing and analyzing these data is very challenging to perform manually. This issue can be solved by employing automated methods such as machine learning, which show significantly improved performance in data processing and image segmentation than manual methods. In this work, a 3D U-net deep convolutional neural network (DCNN) model with four layers and base-8 characteristic features has been developed to segment precipitates and porosities in synchrotron transmission X-ray micrograms. Transmission X-ray microscopy experiments were conducted on micropillars prepared from additively manufactured 316L steel to evaluate precipitate information. After training the 3D U-net DCNN model, it was used on unseen data and the prediction was compared with manual segmentation. A good agreement was found between both segmentations. An ablation study was performed and revealed that the proposed model showed better statistics than other models with lower numbers of layers and/or characteristic features. The proposed model is able to segment several hundreds of gigabytes of data in a few minutes and could be applied to other materials and tomography techniques. The code and the fitted weights are made available with this paper for any interested researcher to use for their needs (https://github.com/manasvupadhyay/erc-gamma-3D-DCNN).

同步加速器光束线的新发展和同步加速器设施的持续升级使得研究复杂结构具有比以往更好的空间和时间分辨率成为可能。然而,缺点是收集的数据也比以前大得多(超过几tb),并且手动执行这些数据的后处理和分析非常具有挑战性。这个问题可以通过采用机器学习等自动化方法来解决,机器学习在数据处理和图像分割方面的性能比人工方法有显著提高。在这项工作中,开发了一个具有四层和基数8特征的3D U-net深度卷积神经网络(DCNN)模型,以分割同步加速器透射x射线微米图中的沉淀和孔隙。采用透射x射线显微镜对增材制造的316L钢制备的微柱进行了实验,以评价沉淀信息。三维U-net DCNN模型训练完成后,应用于未见数据,并与人工分割进行预测对比。在这两个部分之间发现了很好的一致。消融研究表明,该模型比其他具有更少层数和/或特征的模型具有更好的统计性能。所提出的模型能够在几分钟内分割几百gb的数据,并且可以应用于其他材料和断层扫描技术。本文提供了代码和拟合的权重,任何感兴趣的研究人员都可以根据需要使用(https://github.com/manasvupadhyay/erc-gamma-3D-DCNN)。
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引用次数: 1
Highly efficient thermal deformation optimization method for smart-cut mirrors over the entire photon energy range. 智能切割镜在整个光子能量范围内的高效热变形优化方法。
IF 2.4 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-07-29 DOI: 10.1107/S1600577522007160
Shaofeng Wang, Dongni Zhang, Ming Li, Lidan Gao, Minwei Chen, Fugui Yang, Weifan Sheng

A method to optimize the notches of water-cooled white-beam mirrors over the entire photon energy range is proposed. A theoretical method is used to quantitatively evaluate the influence of the thermal load on the thermal deformation of a mirror. The result of theoretical calculations and finite-element analysis are consistent, which proves the feasibility of the method. The root mean square of the curvatures of the thermal deformation of the white-beam mirror over the entire photon energy range can be minimized. This method greatly simplifies the design work of water-cooled white-beam mirrors.

提出了一种在整个光子能量范围内优化水冷白光反射镜凹槽的方法。理论方法用于定量评估热负荷对反射镜热变形的影响。理论计算和有限元分析的结果一致,证明了该方法的可行性。在整个光子能量范围内,白光束反射镜热变形曲率的均方根可以达到最小。该方法大大简化了水冷白光束反射镜的设计工作。
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引用次数: 0
High-resolution XEOL spectroscopy setup at the X-ray absorption spectroscopy beamline P65 of PETRA III. PETRA III 的 X 射线吸收光谱光束线 P65 上的高分辨率 XEOL 光谱装置。
IF 2.4 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-08-11 DOI: 10.1107/S1600577522007287
S Levcenko, R Biller, T Pfeiffelmann, K Ritter, H H Falk, T Wang, S Siebentritt, E Welter, C S Schnohr

A newly designed setup to perform steady-state X-ray excited optical luminescence (XEOL) spectroscopy and simultaneous XEOL and X-ray absorption spectroscopy characterization at beamline P65 of PETRA III is described. The XEOL setup is equipped with a He-flow cryostat and state-of-the-art optical detection system, which covers a wide wavelength range of 300-1700 nm with a high spectral resolution of 0.4 nm. To demonstrate the setup functioning, low-temperature XEOL studies on polycrystalline CuInSe2 thin film, single-crystalline GaN thin film and single-crystalline ZnO bulk semiconductor samples are performed.

本文介绍了一种新设计的装置,用于在 PETRA III 的光束线 P65 上执行稳态 X 射线激发光学发光(XEOL)光谱以及同时 XEOL 和 X 射线吸收光谱表征。XEOL 装置配备了氦流低温恒温器和最先进的光学检测系统,波长范围宽达 300-1700 nm,光谱分辨率高达 0.4 nm。为了演示该装置的功能,对多晶 CuInSe2 薄膜、单晶 GaN 薄膜和单晶 ZnO 块状半导体样品进行了低温 XEOL 研究。
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引用次数: 0
Pump-probe capabilities at the SPB/SFX instrument of the European XFEL. 欧洲 XFEL 的 SPB/SFX 仪器的泵探能力。
IF 2.4 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-07-21 DOI: 10.1107/S1600577522006701
Jayanath C P Koliyadu, Romain Letrun, Henry J Kirkwood, Jia Liu, Man Jiang, Moritz Emons, Richard Bean, Valerio Bellucci, Johan Bielecki, Sarlota Birnsteinova, Raphael de Wijn, Thomas Dietze, Juncheng E, Jan Grünert, Daniel Kane, Chan Kim, Yoonhee Kim, Max Lederer, Bradley Manning, Grant Mills, Luis L Morillo, Nadja Reimers, Dimitrios Rompotis, Adam Round, Marcin Sikorski, Cedric M S Takem, Patrik Vagovič, Sandhya Venkatesan, Jinxiong Wang, Ulrike Wegner, Adrian P Mancuso, Tokushi Sato

Pump-probe experiments at X-ray free-electron laser (XFEL) facilities are a powerful tool for studying dynamics at ultrafast and longer timescales. Observing the dynamics in diverse scientific cases requires optical laser systems with a wide range of wavelength, flexible pulse sequences and different pulse durations, especially in the pump source. Here, the pump-probe instrumentation available for measurements at the Single Particles, Clusters, and Biomolecules and Serial Femtosecond Crystallography (SPB/SFX) instrument of the European XFEL is reported. The temporal and spatial stability of this instrumentation is also presented.

X 射线自由电子激光(XFEL)设备上的泵浦探针实验是研究超快和更长时间尺度动态的有力工具。观测各种科学案例中的动力学需要波长范围宽、脉冲序列灵活和脉冲持续时间不同的光学激光系统,特别是在泵浦源方面。这里报告的是欧洲 XFEL 的单粒子、团簇和生物大分子及串行飞秒晶体学(SPB/SFX)仪器可用于测量的泵浦探针仪器。此外,还介绍了该仪器的时间和空间稳定性。
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引用次数: 0
A new Kirkpatrick-Baez-based scanning microscope for the Submicron Resolution X-ray Spectroscopy (SRX) beamline at NSLS-II. 用于 NSLS-II 亚微米分辨率 X 射线光谱学 (SRX) 光束线的基于 Kirkpatrick-Baez 的新型扫描显微镜。
IF 2.4 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-07-29 DOI: 10.1107/S1600577522007056
E Nazaretski, D S Coburn, W Xu, J Ma, H Xu, R Smith, X Huang, Y Yang, L Huang, M Idir, A Kiss, Y S Chu

The development, construction, and first commissioning results of a new scanning microscope installed at the 5-ID Submicron Resolution X-ray Spectroscopy (SRX) beamline at NSLS-II are reported. The developed system utilizes Kirkpatrick-Baez mirrors for X-ray focusing. The instrument is designed to enable spectromicroscopy measurements in 2D and 3D with sub-200 nm spatial resolution. The present paper focuses on the design aspects, optical considerations, and specifics of the sample scanning stage, summarizing some of the initial commissioning results.

报告了安装在 NSLS-II 的 5-ID 亚微米分辨率 X 射线光谱(SRX)光束线的新型扫描显微镜的开发、建造和首次调试结果。开发的系统利用 Kirkpatrick-Baez 镜进行 X 射线聚焦。该仪器可进行空间分辨率低于 200 nm 的二维和三维光谱测量。本文重点介绍了样品扫描阶段的设计方面、光学考虑因素和具体细节,并总结了一些初步调试结果。
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引用次数: 0
Fe0.79Si0.07B0.14 metallic glass gaskets for high-pressure research beyond 1 Mbar. 用于 1 Mbar 以上高压研究的 Fe0.79Si0.07B0.14 金属玻璃垫圈。
IF 2.4 3区 物理与天体物理 Q2 INSTRUMENTS & INSTRUMENTATION Pub Date : 2022-09-01 Epub Date: 2022-08-19 DOI: 10.1107/S1600577522007573
Weiwei Dong, Konstantin Glazyrin, Saiana Khandarkhaeva, Timofey Fedotenko, Jozef Bednarčík, Eran Greenberg, Leonid Dubrovinsky, Natalia Dubrovinskaia, Hanns Peter Liermann

A gasket is an important constituent of a diamond anvil cell (DAC) assembly, responsible for the sample chamber stability at extreme conditions for X-ray diffraction studies. In this work, we studied the performance of gaskets made of metallic glass Fe0.79Si0.07B0.14 in a number of high-pressure X-ray diffraction (XRD) experiments in DACs equipped with conventional and toroidal-shape diamond anvils. The experiments were conducted in either axial or radial geometry with X-ray beams of micrometre to sub-micrometre size. We report that Fe0.79Si0.07B0.14 metallic glass gaskets offer a stable sample environment under compression exceeding 1 Mbar in all XRD experiments described here, even in those involving small-molecule gases (e.g. Ne, H2) used as pressure-transmitting media or in those with laser heating in a DAC. Our results emphasize the material's importance for a great number of delicate experiments conducted under extreme conditions. They indicate that the application of Fe0.79Si0.07B0.14 metallic glass gaskets in XRD experiments for both axial and radial geometries substantially improves various aspects of megabar experiments and, in particular, the signal-to-noise ratio in comparison to that with conventional gaskets made of Re, W, steel or other crystalline metals.

垫片是金刚石砧室(DAC)组件的重要组成部分,负责 X 射线衍射研究中样品室在极端条件下的稳定性。在这项工作中,我们研究了金属玻璃 Fe0.79Si0.07B0.14 制成的垫片在配备传统和环形金刚石砧的 DAC 中进行的一系列高压 X 射线衍射(XRD)实验中的性能。实验采用轴向或径向几何形状,X 射线束的尺寸从微米到亚微米不等。我们报告说,在此处描述的所有 XRD 实验中,Fe0.79Si0.07B0.14 金属玻璃垫圈在超过 1 Mbar 的压缩条件下提供了稳定的样品环境,即使在涉及用作压力传输介质的小分子气体(如 Ne、H2)或在 DAC 中使用激光加热的实验中也是如此。我们的研究结果强调了这种材料对于在极端条件下进行的大量精细实验的重要性。结果表明,在轴向和径向几何形状的 XRD 实验中应用 Fe0.79Si0.07B0.14 金属玻璃垫片,与使用由 Re、W、钢或其他结晶金属制成的传统垫片相比,大大提高了兆巴实验的各个方面,特别是信噪比。
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引用次数: 0
期刊
Journal of Synchrotron Radiation
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