{"title":"Introduction to the virtual collection of papers on Artificial neural networks: applications in X-ray photon science and crystallography","authors":"Ekeberg, T.","doi":"10.1107/s1600576723010476","DOIUrl":"https://doi.org/10.1107/s1600576723010476","url":null,"abstract":"","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139459243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"A simple solution to the Rietveld refinement recipe problem","authors":"Toby, B.H.","doi":"10.1107/s1600576723011032","DOIUrl":"https://doi.org/10.1107/s1600576723011032","url":null,"abstract":"","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139579089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Introduction to the special issue related to the 18th International Small Angle Scattering Conference (SAS2022)","authors":"Florian Meneau, Jill Trewhella, Jan Ilavsky","doi":"10.1107/s1600576723010348","DOIUrl":"https://doi.org/10.1107/s1600576723010348","url":null,"abstract":"A new virtual special issue highlights some of the most exciting work presented at the 18th International Small Angle Scattering Conference (SAS2022), which took place in Campinas, Brazil. The articles included here were originally published in recent regular issues of <i>Journal of Applied Crystallography</i> and <i>Acta Crystallographica Section D</i>. The SAS2022 special issue is available at http://journals.iucr.org/special_issues/2023/sas2022/.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Alexander, A., Pohlmann, T., Hoppe, M., Röh, J., Gutowski, O., Küpper, K., Bertram, F., Wollschläger, J.
{"title":"Time-resolved high-energy X-ray diffraction studies of ultrathin Ni ferrite films on MgO(001)","authors":"Alexander, A., Pohlmann, T., Hoppe, M., Röh, J., Gutowski, O., Küpper, K., Bertram, F., Wollschläger, J.","doi":"10.1107/s1600576723009287","DOIUrl":"https://doi.org/10.1107/s1600576723009287","url":null,"abstract":"","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
de la Flor, G., Kroumova, E., Hanson, R.M., Aroyo, M.I.
{"title":"The International Tables Symmetry Database","authors":"de la Flor, G., Kroumova, E., Hanson, R.M., Aroyo, M.I.","doi":"10.1107/s1600576723009068","DOIUrl":"https://doi.org/10.1107/s1600576723009068","url":null,"abstract":"The International Tables Symmetry Database (https://symmdb.iucr.org/), which is part of International Tables for Crystallography, is a collection of individual databases of crystallographic space-group and point-group information with associated programs. The programs let the user access and in some cases interactively visualize the data, and some also allow new data to be calculated `on the fly'. Together these databases and programs expand upon and complement the symmetry information provided in International Tables for Crystallography Volume A, Space-Group Symmetry, and Volume A1, Symmetry Relations between Space Groups. The Symmetry Database allows users to learn about and explore the space and point groups, and facilitates the study of group–subgroup relations between space groups, with applications in determining crystal-structure relationships, in studying phase transitions and in domain-structure analysis. The use of the International Tables Symmetry Database in all these areas is demonstrated using several examples.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"SEB: a computational tool for symbolic derivation of the small-angle scattering from complex composite structures","authors":"T. W. J. Jarrett, Carsten Svaneborg","doi":"10.1107/s1600576724001729","DOIUrl":"https://doi.org/10.1107/s1600576724001729","url":null,"abstract":"Analysis of small-angle scattering (SAS) data requires intensive modeling to infer and characterize the structures present in a sample. This iterative improvement of models is a time-consuming process. Presented here is Scattering Equation Builder (SEB), a C++ library that derives exact analytic expressions for the form factors of complex composite structures. The user writes a small program that specifies how the sub-units should be linked to form a composite structure and calls SEB to obtain an expression for the form factor. SEB supports e.g. Gaussian polymer chains and loops, thin rods and circles, solid spheres, spherical shells and cylinders, and many different options for how these can be linked together. The formalism behind SEB is presented and simple case studies are given, such as block copolymers with different types of linkage, as well as more complex examples, such as a random walk model of 100 linked sub-units, dendrimers, polymers and rods attached to the surfaces of geometric objects, and finally the scattering from a linear chain of five stars, where each star is built up of four diblock copolymers. These examples illustrate how SEB can be used to develop complex models and hence reduce the cost of analyzing SAS data.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140360381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Texture measurements on quartz single crystals to validate coordinate systems for neutron time-of-flight texture analysis","authors":"Schmitt, M.M., Savage, D.J., Yeager, J.D., Wenk, H.-R., Lutterotti, L., Vogel, S.C.","doi":"10.1107/s1600576723009275","DOIUrl":"https://doi.org/10.1107/s1600576723009275","url":null,"abstract":"","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Munoz, P., Ilavsky, J., Newville, M., Wetter, N.U., Lourenço, R.A., Barbosa de Andrade, M., Martins, T.S., Dipold, J., Freitas, A.Z., Cides da Silva, L.C., Oliveira, C.L.P.
{"title":"(U)SAXS characterization of porous microstructure of chert: insights into organic matter preservation","authors":"Munoz, P., Ilavsky, J., Newville, M., Wetter, N.U., Lourenço, R.A., Barbosa de Andrade, M., Martins, T.S., Dipold, J., Freitas, A.Z., Cides da Silva, L.C., Oliveira, C.L.P.","doi":"10.1107/s1600576723008889","DOIUrl":"https://doi.org/10.1107/s1600576723008889","url":null,"abstract":"This study characterizes the microstructure and mineralogy of 132 (ODP sample), 1000 and 1880 million-year-old chert samples. By using ultra-small-angle X-ray scattering (USAXS), wide-angle X-ray scattering and other techniques, the preservation of organic matter (OM) in these samples is studied. The scarce microstructural data reported on chert contrast with many studies addressing porosity evolution in other sedimentary rocks. The aim of this work is to solve the distribution of OM and silica in chert by characterizing samples before and after combustion to pinpoint the OM distribution inside the porous silica matrix. The samples are predominantly composed of alpha quartz and show increasing crystallite sizes up to 33 ± 5 nm (1σ standard deviation or SD). In older samples, low water abundances (∼0.03%) suggest progressive dehydration. (U)SAXS data reveal a porous matrix that evolves over geological time, including, from younger to older samples, (1) a decreasing pore volume down to 1%, (2) greater pore sizes hosting OM, (3) decreasing specific surface area values from younger (9.3 ± 0.1 m2 g−1) to older samples (0.63 ± 0.07 m2 g−1, 1σ SD) and (4) a lower background intensity correlated to decreasing hydrogen abundances. The pore-volume distributions (PVDs) show that pores ranging from 4 to 100 nm accumulate the greater volume fraction of OM. Raman data show aromatic organic clusters up to 20 nm in older samples. Raman and PVD data suggest that OM is located mostly in mesopores. Observed structural changes, silica–OM interactions and the hydrophobicity of the OM could explain the OM preservation in chert.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Brian R. Pauw, Glen J. Smales, Andy S. Anker, Daniel M. Balazs, Frederick L. Beyer, Ralf Bienert, Wim G. Bouwman, Ingo Breßler, Joachim Breternitz, Erik S Brok, Gary Bryant, Andrew J. Clulow, Erin R. Crater, Frédéric De Geuser, Alessandra del Giudice, Jérôme Deumer, Sabrina Disch, Shankar Dutt, Kilian Frank, Emiliano Fratini, Elliot P. Gilbert, Marc Benjamin Hahn, James Hallett, Max Hohenschutz, Martin Hollamby, Steven Huband, Jan Ilavsky, Johanna K. Jochum, Mikkel Juelsholt, Bradley W. Mansel, Paavo Penttilä, Rebecca K. Pittkowski, Giuseppe Portale, Lilo D. Pozzo, Paulo Ricardo de Abreu Furtado Garcia, Leonhard Rochels, Julian M. Rosalie, Patrick E. J. Saloga, Susanne Seibt, Andrew J. Smith, Gregory N. Smith, Venkatasamy Annadurai, Glenn A. Spiering, Tomasz M. Stawski, Olivier Taché, Andreas F. Thünemann, Kristof Toth, Andrew E. Whitten, Joachim Wuttke
{"title":"The human factor: results of a small-angle scattering data analysis round robin","authors":"Brian R. Pauw, Glen J. Smales, Andy S. Anker, Daniel M. Balazs, Frederick L. Beyer, Ralf Bienert, Wim G. Bouwman, Ingo Breßler, Joachim Breternitz, Erik S Brok, Gary Bryant, Andrew J. Clulow, Erin R. Crater, Frédéric De Geuser, Alessandra del Giudice, Jérôme Deumer, Sabrina Disch, Shankar Dutt, Kilian Frank, Emiliano Fratini, Elliot P. Gilbert, Marc Benjamin Hahn, James Hallett, Max Hohenschutz, Martin Hollamby, Steven Huband, Jan Ilavsky, Johanna K. Jochum, Mikkel Juelsholt, Bradley W. Mansel, Paavo Penttilä, Rebecca K. Pittkowski, Giuseppe Portale, Lilo D. Pozzo, Paulo Ricardo de Abreu Furtado Garcia, Leonhard Rochels, Julian M. Rosalie, Patrick E. J. Saloga, Susanne Seibt, Andrew J. Smith, Gregory N. Smith, Venkatasamy Annadurai, Glenn A. Spiering, Tomasz M. Stawski, Olivier Taché, Andreas F. Thünemann, Kristof Toth, Andrew E. Whitten, Joachim Wuttke","doi":"10.1107/s1600576723008324","DOIUrl":"https://doi.org/10.1107/s1600576723008324","url":null,"abstract":"A round-robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions and two from powders. Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5% and half of the population width entries within 40%. Due to the added complexity of the structure factor, far fewer people submitted answers on the powder datasets. For those that did, half of the entries for the means and widths were within 44 and 86%, respectively. This round-robin experiment highlights several causes for the discrepancies, for which solutions are proposed.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135768827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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