{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T11:54:34Z","timestamp":1790942074133,"version":"4.1.0"},"reference-count":54,"publisher":"International Union of Crystallography (IUCr)","issue":"5","license":[{"start":{"date-parts":[[2026,7,28]],"date-time":"2026-07-28T00:00:00Z","timestamp":1785196800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"},{"start":{"date-parts":[[2026,7,28]],"date-time":"2026-07-28T00:00:00Z","timestamp":1785196800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["INST 40\/575-1 FUGG"],"award-info":[{"award-number":["INST 40\/575-1 FUGG"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["J Synchrotron Rad","J Synchrotron Radiat"],"accepted":{"date-parts":[[2026,6,19]]},"published-print":{"date-parts":[[2026,9,1]]},"abstract":"<jats:p>\n                    Theoretical modeling of X-ray absorption near-edge structure (XANES) spectra is often performed to interpret experimental spectra and to relate spectral features to the atomic and electronic structure of materials. The sensitivity of the XANES spectra to coordination environment, oxidation state and structural disorder is explored using\n                    <jats:italic>FEFF<\/jats:italic>\n                    and\n                    <jats:italic>FDMNES<\/jats:italic>\n                    simulation codes. With a suitable configuration of these instruments, one can also explore the quantitative characteristics of the studied materials, such as lattice constant, nanoparticle geometry, coordination numbers and longer-range ordering. However, fine-tuning the input parameters is often resource-consuming and non-intuitive. We test the application of the Bayesian optimization (BO) algorithm in finding the most optimal simulation parameters for the theoretical XANES spectra and compare the results using different spectrum similarity metrics. The BO method outperforms the random search technique by a factor of three in speed and shows that the correlation-based metrics provide better shape-level agreement than those defined as normalized distance.\n                  <\/jats:p>","DOI":"10.1107\/s1600577526006430","type":"journal-article","created":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T15:46:19Z","timestamp":1784130379000},"page":"1455-1466","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":0,"title":["Fine-tuning\n                    <i>ab initio<\/i>\n                    XANES spectra calculations using the Bayesian optimization algorithm"],"prefix":"10.1107","volume":"33","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7569-2548","authenticated-orcid":true,"given":"Andrey A.","family":"Sapronov","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/04t3en479","id-type":"ROR","asserted-by":"publisher"}],"department":["Institute of Catalysis Research and Technology"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3930-3204","authenticated-orcid":true,"given":"Dmitry E.","family":"Doronkin","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/04t3en479","id-type":"ROR","asserted-by":"publisher"}],"department":["Institute of Catalysis Research and Technology"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3606-0956","authenticated-orcid":true,"given":"Jan-Dierk","family":"Grunwaldt","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/04t3en479","id-type":"ROR","asserted-by":"publisher"}],"department":["Institute of Catalysis Research and Technology"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2026,7,28]]},"reference":[{"key":"ret5002_bb1","unstructured":"Akiba, T., Sano, S., Yanase, T., Ohta, T. & Koyama, M. (2019). Proceedings of the 25th ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, 4-8 August 2019, Anchorage, AK, USA."},{"key":"ret5002_bb2","unstructured":"APS. (2025a). 13 BM-D beamline: Tomography, diamond anvil cell, and large-volume press capabilities. GSECARS at University of Chicago - APS Beamline Overview. Accessed: 2025-09-09. https:\/\/gsecars.uchicago.edu\/gsecars-facility\/sector-13-beamlines\/13-bmd\/."},{"key":"ret5002_bb3","unstructured":"APS. (2025b). 13 ID-C beamline: General-purpose diffractometer and grazing incidence spectroscopies. GSECARS at UChicago - Advanced Photon Source beamline overview. Accessed: 2025-09-09. https:\/\/gsecars.uchicago.edu\/gsecars-facility\/sector-13-beamlines\/13-idc\/."},{"key":"ret5002_bb4","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1109\/5992.998641","volume":"4","author":"Bahn","year":"2002","journal-title":"Comput. Sci. Eng."},{"key":"ret5002_bb5","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1107\/S0909049500015338","volume":"8","author":"Benfatto","year":"2001","journal-title":"J. Synchrotron Rad."},{"key":"ret5002_bb6","doi-asserted-by":"crossref","first-page":"107992","DOI":"10.1016\/j.cpc.2021.107992","volume":"265","author":"Benfatto","year":"2021","journal-title":"Comput. Phys. Commun."},{"key":"ret5002_bb7","unstructured":"Bergstra, J., Bardenet, R., Bengio, Y. & K\u00e9gl, B. (2011). In Advances in Neural Information Processing Systems edited by J. Shawe-Taylor, R. Zemel, P. Bartlett, F. Pereira & K. Weinberger, Vol. 24. Curran Associates, Inc. (https:\/\/proceedings.neurips.cc\/paper_files\/paper\/2011\/file\/86e8f7ab32cfd12577bc2619bc635690-Paper.pdf)"},{"key":"ret5002_bb8","first-page":"281","volume":"13","author":"Bergstra","year":"2012","journal-title":"J. Mach. Learn. Res."},{"key":"ret5002_bb10","doi-asserted-by":"crossref","first-page":"1736","DOI":"10.1021\/cr2000898","volume":"113","author":"Bordiga","year":"2013","journal-title":"Chem. Rev."},{"key":"ret5002_bb9","unstructured":"BO-XAS (2025). BO-XAS: Bayesian optimization for x-ray absorption spectra, https:\/\/github.com\/ITCP-AKG\/boxas."},{"key":"ret5002_bb11","unstructured":"Brochu, E., Cora, V. M. & de Freitas, N. (2010). arXiv:1012.2599."},{"key":"ret5002_bb12","doi-asserted-by":"crossref","first-page":"345501","DOI":"10.1088\/0953-8984\/21\/34\/345501","volume":"21","author":"Bun\u0103u","year":"2009","journal-title":"J. Phys. Condens. Matter"},{"key":"ret5002_bb13","doi-asserted-by":"crossref","first-page":"025037","DOI":"10.1088\/2632-2153\/ad4253","volume":"5","author":"Cakir","year":"2024","journal-title":"Mach. Learn. Sci. Technol."},{"key":"ret5002_bb14","doi-asserted-by":"crossref","first-page":"935","DOI":"10.1107\/S1600577518003752","volume":"25","author":"Chantler","year":"2018","journal-title":"J. Synchrotron Rad."},{"key":"ret5002_bb15","unstructured":"CLS. (2025). Bioxas-spectroscopy beamline (07id-2): High-sensitivity x-ray absorption spectroscopy for biological and environmental samples. Canadian Light Source, Saskatchewan, Canada - Beamline Overview. Accessed: 2025-09-09. (https:\/\/www.lightsource.ca\/facilities\/beamlines\/cls\/beamlines\/bioxas-spectroscopy.php)."},{"key":"ret5002_bb16","unstructured":"CRC Handbook (2004). CRC Handbook of Chemistry and Physics, 85th ed. Boca Raton: CRC Press."},{"key":"ret5002_bb17","doi-asserted-by":"crossref","first-page":"011001","DOI":"10.1088\/1742-6596\/190\/1\/011001","volume":"190","author":"Di Cicco","year":"2009","journal-title":"J. Phys. Conf. Ser."},{"key":"ret5002_bb924","doi-asserted-by":"crossref","first-page":"15135","DOI":"10.1103\/PhysRevB.52.15135","volume":"52","author":"Filipponi","year":"1995","journal-title":"Phys. Rev. B"},{"key":"ret5002_bb923","doi-asserted-by":"crossref","first-page":"15122","DOI":"10.1103\/PhysRevB.52.15122","volume":"52","author":"Filipponi","year":"1995","journal-title":"Phys. Rev. B"},{"key":"ret5002_bb18","doi-asserted-by":"crossref","first-page":"363202","DOI":"10.1088\/0953-8984\/26\/36\/363202","volume":"26","author":"Gulans","year":"2014","journal-title":"J. Phys. Condens. Matter"},{"key":"ret5002_bb19","doi-asserted-by":"crossref","first-page":"5768","DOI":"10.1039\/D3NR05110B","volume":"16","author":"Haddad","year":"2024","journal-title":"Nanoscale"},{"key":"ret5002_bb20","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1162\/106365601750190398","volume":"9","author":"Hansen","year":"2001","journal-title":"Evol. Comput."},{"key":"ret5002_bb21","doi-asserted-by":"crossref","first-page":"273002","DOI":"10.1088\/1361-648X\/aa680e","volume":"29","author":"Hjorth Larsen","year":"2017","journal-title":"J. Phys. Condens. Matter"},{"key":"ret5002_bb22","unstructured":"Hutter, F., Hoos, H. & Leyton-Brown, K. (2014). In Proceedings of the 31st International Conference on Machine Learning, edited by E. P. Xing & T. Jebara, Vol. 32 of Proceedings of Machine Learning Research, pp. 754-762. Beijing, China. (https:\/\/proceedings.mlr.press\/v32\/hutter14.html)."},{"key":"ret5002_bb23","doi-asserted-by":"crossref","first-page":"2000107","DOI":"10.1002\/pssb.202000107","volume":"257","author":"Iwamitsu","year":"2020","journal-title":"Phys. Status Solidi B"},{"key":"ret5002_bb24","doi-asserted-by":"crossref","first-page":"195116","DOI":"10.1103\/PhysRevB.76.195116","volume":"76","author":"Kas","year":"2007","journal-title":"Phys. Rev. B"},{"key":"ret5002_bb25","doi-asserted-by":"crossref","first-page":"1801","DOI":"10.1107\/S1600577521008614","volume":"28","author":"Kas","year":"2021","journal-title":"J. Synchrotron Rad."},{"key":"ret5002_bb26","doi-asserted-by":"crossref","first-page":"074009","DOI":"10.7566\/JPSJ.91.074009","volume":"91","author":"Kashiwamura","year":"2022","journal-title":"J. Phys. Soc. Jpn"},{"key":"ret5002_bb27","doi-asserted-by":"crossref","first-page":"2241","DOI":"10.1088\/0022-3727\/34\/15\/301","volume":"34","author":"Klementev","year":"2001","journal-title":"J. Phys. D Appl. Phys."},{"key":"ret5002_bb28","unstructured":"Kluyver, T., Ragan-Kelley, B., P\u00e9rez, F., Granger, B. E., Bussonnier, M., Frederic, J., Kelley, K., Hamrick, J. B., Grout, J., Corlay, S., Ivanov, P., Avila, D., Abdalla, S. & Willing, C. (2016). Positioning and Power in Academic Publishing: Players, Agents and Agendas, pp. 87-90. IOS Press."},{"key":"ret5002_bb29","doi-asserted-by":"crossref","first-page":"1511","DOI":"10.1107\/S1600577521007025","volume":"28","author":"Li","year":"2021","journal-title":"J. Synchrotron Rad."},{"key":"ret5002_bb30","doi-asserted-by":"crossref","first-page":"107064","DOI":"10.1016\/j.cpc.2019.107064","volume":"250","author":"Martini","year":"2020","journal-title":"Comput. Phys. Commun."},{"key":"ret5002_bb31","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.micron.2006.03.011","volume":"38","author":"Moreno","year":"2007","journal-title":"Micron"},{"key":"ret5002_bb32","doi-asserted-by":"crossref","first-page":"224108","DOI":"10.1063\/5.0004608","volume":"152","author":"Neese","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ret5002_bb33","unstructured":"Newville, M. (2001). Ni foil room temperature, https:\/\/xaslib.xrayabsorption.org\/spectrum\/147\/."},{"key":"ret5002_bb34","unstructured":"Newville, M. (2002). Fe foil room temperature, https:\/\/xaslib.xrayabsorption.org\/spectrum\/111\/."},{"key":"ret5002_bb35","doi-asserted-by":"crossref","first-page":"012007","DOI":"10.1088\/1742-6596\/430\/1\/012007","volume":"430","author":"Newville","year":"2013","journal-title":"J. Phys. Conf. Ser."},{"key":"ret5002_bb36","doi-asserted-by":"crossref","first-page":"1105","DOI":"10.1107\/S1600577524006751","volume":"31","author":"Paripsa","year":"2024","journal-title":"J. Synchrotron Rad."},{"key":"ret5002_bb37","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1107\/S0909049505012719","volume":"12","author":"Ravel","year":"2005","journal-title":"J. Synchrotron Rad."},{"key":"ret5002_bb38","doi-asserted-by":"crossref","first-page":"012148","DOI":"10.1088\/1742-6596\/712\/1\/012148","volume":"712","author":"Ravel","year":"2016","journal-title":"J. Phys. Conf. Ser."},{"key":"ret5002_bb39","unstructured":"Rehr, J. J., Kas, J. J., Jorissen, K., Ankudinov, A. & Ravel, B. (2020). FEFF10 Users Guide, Version 10.0.0, https:\/\/github.com\/times-software\/feff10\/releases\/download\/v10.0.0\/feff10_users_guide.pdf."},{"key":"ret5002_bb40","doi-asserted-by":"crossref","first-page":"5503","DOI":"10.1039\/b926434e","volume":"12","author":"Rehr","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ret5002_bb41","doi-asserted-by":"crossref","first-page":"2546","DOI":"10.1021\/acscatal.7b03514","volume":"8","author":"Selinsek","year":"2018","journal-title":"ACS Catal."},{"key":"ret5002_bb43","doi-asserted-by":"crossref","first-page":"569","DOI":"10.1016\/j.commatsci.2006.08.007","volume":"39","author":"Smolentsev","year":"2007","journal-title":"Comput. Mater. Sci."},{"key":"ret5002_bb44","doi-asserted-by":"crossref","unstructured":"Spasyuk, D. (2025). Xasdb - design and implementation of an open-access spectral database, https:\/\/arxiv.org\/abs\/2509.13566.","DOI":"10.2139\/ssrn.5591899"},{"key":"ret5002_bb45","unstructured":"Spasyuk, D., Mikhchian, M., Blanchard, P., Vu, M., Reid, J., Bergen, E., Chen, N., Desmau, M., Chernikov, R., Pan, Y., Lin, J. & Grosvenor, A. (2025). Canadian light source xas database data, https:\/\/doi.org\/10.20383\/103.01329."},{"key":"ret5002_bb46","doi-asserted-by":"crossref","first-page":"10192","DOI":"10.1021\/acscatal.9b03599","volume":"9","author":"Timoshenko","year":"2019","journal-title":"ACS Catal."},{"key":"ret5002_bb47","unstructured":"Torrisi, S., Carbone, M., Rohr, B., Montoya, J. H., Ha, Y., Yano, J., Suram, S. & Hung, L. (2020). ChemRxiv, doi:10.26434\/chemrxiv.11873691.v1."},{"key":"ret5002_bb48","doi-asserted-by":"crossref","first-page":"10064","DOI":"10.1021\/acsanm.3c00620","volume":"6","author":"Vajglov\u00e1","year":"2023","journal-title":"ACS Appl. Nano Mater."},{"key":"ret5002_bb42","doi-asserted-by":"crossref","first-page":"115106","DOI":"10.1103\/PhysRevB.83.115106","volume":"83","author":"Vinson","year":"2011","journal-title":"Phys. Rev. B"},{"key":"ret5002_bb49","doi-asserted-by":"crossref","unstructured":"Welter, E., Chernikov, R., Herrmann, M. & Nemausat, R. (2019). AIP Conf. Proc. 2054, 040002.","DOI":"10.1063\/1.5084603"},{"key":"ret5002_bb50","unstructured":"XASLIB (2002). IXAS - X-ray absorption data library, https:\/\/xaslib.xrayabsorption.org."},{"key":"ret5002_bb51","unstructured":"XASProc. (2025). Xasproc: A basic preprocessing library for xas spectra (xasproc), https:\/\/github.com\/ITCP-AKG\/xasproc."},{"key":"ret5002_bb52","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1038\/s41524-023-00994-w","volume":"9","author":"Zhang","year":"2023","journal-title":"npj Comput. Mater."}],"container-title":["Journal of Synchrotron Radiation"],"original-title":[],"link":[{"URL":"https:\/\/journals.iucr.org\/s\/issues\/2026\/05\/00\/ret5002\/ret5002.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.iucr.org\/s\/issues\/2026\/05\/00\/ret5002\/ret5002.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T11:04:37Z","timestamp":1790939077000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S1600577526006430"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,28]]},"references-count":54,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2026,9]]}},"alternative-id":["S1600577526006430"],"URL":"https:\/\/doi.org\/10.1107\/s1600577526006430","relation":{},"ISSN":["1600-5775"],"issn-type":[{"value":"1600-5775","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,28]]},"assertion":[{"value":"Journal of Synchrotron Radiation","order":0,"name":"journal","label":"Publication","explanation":{"URL":"https:\/\/journals.iucr.org\/s"},"group":{"name":"general","label":"General"}},{"value":"research papers","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/s\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"https:\/\/scripts.iucr.org\/cgi-bin\/citedin?ret5002","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"20 February 2026","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"19 June 2026","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"28 July 2026","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"\u00a9 2026 Andrey A. Sapronov\n                      et al.","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}},{"value":"Creative Commons Attribution (CC-BY)","order":1,"name":"license","label":"Licence","explanation":{"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}}]}}