Martin V Zimmermann, Oleh Ivashko, Fernando Igoa Saldaña, Jiatu Liu, Philipp Glaevecke, Olof Gutowski, Rüdiger Nowak, Katharina Köhler, Björn Winkler, Andreas Schöps, Horst Schulte-Schrepping, Ann Christin Dippel
{"title":"P21.1 at PETRA III - a high-energy X-ray diffraction beamline for physics and chemistry.","authors":"Martin V Zimmermann, Oleh Ivashko, Fernando Igoa Saldaña, Jiatu Liu, Philipp Glaevecke, Olof Gutowski, Rüdiger Nowak, Katharina Köhler, Björn Winkler, Andreas Schöps, Horst Schulte-Schrepping, Ann Christin Dippel","doi":"10.1107/S1600577525002826","DOIUrl":"https://doi.org/10.1107/S1600577525002826","url":null,"abstract":"<p><p>Beamline P21.1 at PETRA III uses high-energy photons for the investigation of materials structure by diffraction methods. The instrumentation is particularly suited for probing ordering phenomena on a local scale in chemistry and physics. A detailed description of the instrumentation and detectors for such experiments is given. The beamline supports a number of sample environments for investigations under in situ and operando conditions, e.g. cryostats, furnaces, chemical reactors. Recent examples of measurements on amorphous, single-crystalline and thin film samples are described.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":"32 Pt 3","pages":"802-814"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12067326/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144039750","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Siniša Veseli, John Hammonds, Steven Henke, Hannah Parraga, Barbara Frosik, Nicholas Schwarz
{"title":"PvaPy streaming framework for real-time data processing.","authors":"Siniša Veseli, John Hammonds, Steven Henke, Hannah Parraga, Barbara Frosik, Nicholas Schwarz","doi":"10.1107/S1600577525002115","DOIUrl":"https://doi.org/10.1107/S1600577525002115","url":null,"abstract":"<p><p>User facility upgrades, new measurement techniques, advances in data analysis algorithms as well as advances in detector capabilities result in an increasing amount of data collected at X-ray beamlines. Some of these data must be analyzed and reconstructed on demand to help execute experiments dynamically and modify them in real time. In turn, this requires a computing framework for real-time processing capable of moving data quickly from the detector to local or remote computing resources, processing data, and returning results to users. In this paper, we discuss the streaming framework built on top of PvaPy, a Python API for the EPICS pvAccess protocol. We describe the framework architecture and capabilities, and discuss scientific use cases and applications that benefit from streaming workflows implemented on top of this framework. We also illustrate the framework's performance in terms of achievable data-processing rates for various detector image sizes.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":"32 Pt 3","pages":"823-836"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12067317/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144023530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Advances in macromolecular crystallography at the Photon Factory: automation from crystallization to structural determination.","authors":"Naohiro Matsugaki, Toshiya Senda","doi":"10.1107/S1600577525001407","DOIUrl":"10.1107/S1600577525001407","url":null,"abstract":"<p><p>The Structural Biology Research Center (SBRC) and the Photon Factory at the High Energy Accelerator Research Organization (KEK) have played a key role in advancing macromolecular crystallography (MX) and have developed advanced experimental systems in the MX field. Key innovations include a long-wavelength MX beamline for native single-wavelength anomalous diffraction phasing (BL-1A), a crystal-shaping machine, an automated crystal-centering system and a fully automated diffraction data-acquisition system. In addition to the beamline technologies, the SBRC has developed a fully automated protein crystallization and monitoring system (PXS/PXS2). The crystallization plate prepared by PXS2 can be mounted directly onto an in situ data-acquisition system at BL-17A. These technologies have transformed experimental workflows, enabling high-throughput structure determination and supporting drug discovery. Furthermore, the SBRC can integrate advanced imaging techniques, including MX, cryogenic electron microscopy (cryo-EM) and small-angle X-ray scattering (SAXS), under one roof. This interdisciplinary approach facilitates hybrid structural analysis by combining techniques such as MX and SAXS or MX and cryo-EM.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":" ","pages":"567-576"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12067343/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Optical design and commissioning results of a constant-imaging-distance fixed-included-angle grating monochromator at SSRF.","authors":"Lian Xue, Zhongliang Li, Junnan Liu, Huiting Chen, Gaofeng Zhao, Yong Wang, Wanqian Zhu","doi":"10.1107/S1600577525001778","DOIUrl":"10.1107/S1600577525001778","url":null,"abstract":"<p><p>A constant-imaging-distance fixed-included-angle grating monochromator has been designed and constructed at the Shanghai Synchrotron Radiation Facility to expand the covered energy range of the X-ray test beamline. The design and first commissioning results are presented in this paper. Initial results reveal the good performance of this monochromator, with a photon energy resolving power estimated to be over 8000 at the krypton M-edge for high line density gratings and a -1st order diffraction efficiency of the grating better than 30% for low line density gratings.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":" ","pages":"605-608"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12067327/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143755398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Method for visualizing detailed profiles of synchrotron X-ray beams using diamond-thin films and silicon drift detectors.","authors":"Togo Kudo, Shinji Suzuki, Mutsumi Sano, Toshiro Itoga, Hiroyasu Masunaga, Shunji Goto, Sunao Takahashi","doi":"10.1107/S1600577525002838","DOIUrl":"https://doi.org/10.1107/S1600577525002838","url":null,"abstract":"<p><p>Contamination from nearby bending magnet radiation hinders precise and accurate determination of the true beam center of undulator radiation. To solve this problem, a semi-nondestructive method was developed to visualize the detailed profile of a synchrotron radiation beam by using a thin diamond film as a scatterer. As the beam passed through the diamond film, scattered X-rays were imaged using a pinhole camera and measured with a two-dimensional silicon drift detector (SDD) scan. With this configuration, the beam center was accurately determined by visualizing the radiation pattern distribution for each energy level of a pink X-ray beam within an aperture size of 1.5 mm × 1.5 mm, shaped by a front-end slit (FES) positioned upstream of the monochromator. Additionally, by scanning the FES in two dimensions with a reduced aperture of 0.4 mm × 0.4 mm, energy-resolved images were successfully obtained using the SDD at a fixed position. These images revealed the profile of undulator radiation over a broad area (with an aperture extending up to 4 mm) in a pre-slit positioned upstream of the FES, demonstrating good alignment with SPECTRA calculations. This method effectively eliminates contamination from nearby bending magnet radiation, a significant issue in previous approaches, enabling a direct and highly accurate determination of the true beam center.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":"32 Pt 3","pages":"622-628"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12067321/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144035767","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Discorpy: algorithms and software for camera calibration and correction.","authors":"Nghia T Vo","doi":"10.1107/S1600577525002267","DOIUrl":"https://doi.org/10.1107/S1600577525002267","url":null,"abstract":"<p><p>Camera or lens-based detector calibration is essential for spatial accuracy in applications like dimensional tomography, optical metrology, and computer vision. Many methods and software exist yet there is still a lack of approaches that achieve both high accuracy and robustness while being easy to use and capable of handling a wide range of distortions. Radial lens distortion is common in high-resolution X-ray detector optics used in parallel-beam tomography at synchrotrons. Achieving sub-pixel accuracy requires calibrating with an optical target image. Although methods for characterizing radial distortion are well established, acquired images often also include perspective distortion and optical center offset. Here, we present our approaches to individually characterize and correct both types of distortion using a single calibration image, implemented in the Discorpy software.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":"32 Pt 3","pages":"718-730"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12067330/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143991363","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
X Huang, Y Uemura, F Ardana-Lamas, P Frankenberger, M Knoll, H Yousef, H Wang, S Heder, M Nachtegaal, G Smolentsev, L Wang, L F Zhu, C Milne, F A Lima
{"title":"A high-energy Laue X-ray emission spectrometer at the FXE instrument at the European XFEL.","authors":"X Huang, Y Uemura, F Ardana-Lamas, P Frankenberger, M Knoll, H Yousef, H Wang, S Heder, M Nachtegaal, G Smolentsev, L Wang, L F Zhu, C Milne, F A Lima","doi":"10.1107/S1600577525001389","DOIUrl":"10.1107/S1600577525001389","url":null,"abstract":"<p><p>The high-energy-resolution X-ray emission spectroscopy (XES) spectrometers available at the Femtosecond X-ray Experiment (FXE) instrument of the European XFEL operate in Bragg (reflective) geometry, with optimum performance in the range between 5 and 15 keV. However, they quickly lose efficiency above around 15 keV due to the decrease in reflectivity of the crystal analyzers at such high photon energies. This hampers high-energy-resolution spectroscopy experiments on heavy elements (e.g. 4d metals), which thus do not fully profit from the high-photon-energy capabilities of the European XFEL. Here we present the design, implementation and performance of a novel high-resolution XES spectrometer operating in Laue (transmission) geometry optimized for measurements at high photon energies (>15 keV). The High-Energy Laue X-ray emIssiOn Spectrometer (HELIOS) operates mainly in dispersive mode by placing the crystal analyzer inside or outside the Rowland circle. The Laue spectrometer performance in terms of energy resolution and efficiency is presented and discussed. Two Laue analyzers, silicon and quartz, have been tested at SuperXAS of the Swiss Light Source and at FXE of the European XFEL. The quartz analyzer was found to be about 2.7 times more efficient than the silicon one. The Laue spectrometer energy resolution (ΔE/E) reached at the FXE instrument is around 1.2 × 10<sup>-4</sup>. Depending on different user requests, the resolution can be further increased by using higher diffraction orders. The new Laue spectrometer increases the existing portfolio of XES spectrometers at FXE, enabling efficient implementation of ultrafast X-ray spectroscopies with high energy resolution at photon energies above 15 keV. This spectrometer will allow the expansion of studies in the field of ultrafast sciences, particularly including investigation of 4d elements using hard X-rays.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":" ","pages":"506-523"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12067320/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143755392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Herbert J Bernstein, Alexei S Soares, Kimberly Horvat, Jean Jakoncic
{"title":"Massive compression for high data rate macromolecular crystallography (HDRMX): impact on diffraction data and subsequent structural analysis.","authors":"Herbert J Bernstein, Alexei S Soares, Kimberly Horvat, Jean Jakoncic","doi":"10.1107/S1600577525000396","DOIUrl":"10.1107/S1600577525000396","url":null,"abstract":"<p><p>New higher-count-rate, integrating, large-area X-ray detectors with framing rates as high as 17400 images per second are beginning to be available. These will soon be used for specialized macromolecular crystallography experiments but will require optimal lossy compression algorithms to enable systems to keep up with data throughput. Some information may be lost. Can we minimize this loss with acceptable impact on structural information? To explore this question, we have considered several approaches: summing short sequences of images, binning to create the effect of larger pixels, use of JPEG-2000 lossy wavelet-based compression, and use of Hcompress, which is a Haar-wavelet-based lossy compression borrowed from astronomy. We also explore the effect of the combination of summing, binning, and Hcompress or JPEG-2000. In each of these last two methods one can specify approximately how much one wants the result to be compressed from the starting file size. These provide particularly effective lossy compressions that retain essential information for structure solution from Bragg reflections.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":" ","pages":"385-398"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11892891/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143366320","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Image registration for accurate electrode deformation analysis in operando microscopy of battery materials.","authors":"Tianxiao Sun, Robert Peng, Wenlong Li, Yijin Liu","doi":"10.1107/S1600577524012293","DOIUrl":"10.1107/S1600577524012293","url":null,"abstract":"<p><p>Operando imaging techniques have become increasingly valuable in both battery research and manufacturing. However, the reliability of these methods can be compromised by instabilities in the imaging setup and operando cells, particularly when utilizing high-resolution imaging systems. The acquired imaging data often include features arising from both undesirable system vibrations and drift, as well as the scientifically relevant deformations occurring in the battery sample during cell operation. For meaningful analysis, it is crucial to distinguish and separately evaluate these two factors. To address these challenges, we employ a suite of advanced image-processing techniques. These include fast Fourier transform analysis in the frequency domain, power spectrum-based assessments for image quality, as well as rigid and non-rigid image-registration methods. These techniques allow us to identify and exclude blurred images, correct for displacements caused by motor vibrations and sample holder drift and, thus, prevent unwanted image artifacts from affecting subsequent analyses and interpretations. Additionally, we apply optical flow analysis to track the dynamic deformation of battery electrode materials during electrochemical cycling. This enables us to observe and quantify the evolving mechanical responses of the electrodes, offering deeper insights into battery degradation. Together, these methods ensure more accurate image analysis and enhance our understanding of the chemomechanical interplay in battery performance and longevity.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":" ","pages":"417-423"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11892904/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143191030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Macromolecular crystallography at SPring-8 and SACLA.","authors":"Masaki Yamamoto, Takashi Kumasaka","doi":"10.1107/S1600577525000657","DOIUrl":"10.1107/S1600577525000657","url":null,"abstract":"<p><p>Since the groundbreaking determination of the first protein crystal structure by J. C. Kendrew in 1959, macromolecular crystallography (MX) has remained at the forefront of structural biology, driven by continuous technological advancements. The advent of synchrotron radiation in the 1990s revolutionized the field, enhancing data quality, introducing novel phasing methods, and broadening the scope of target samples to include membrane proteins and supramolecular complexes. In 1997, Japan inaugurated SPring-8, one of the world's largest third-generation synchrotron radiation facilities. With its high-brilliance radiation from insertion devices, SPring-8 has dramatically increased the capability of MX. This paper describes MX's evolution, current developments, and prospects at SPring-8 and SACLA.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":" ","pages":"304-314"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11892910/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143450581","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}