RefXAS - XAS reference database under DAPHNE4NFDI

RefXAS - XAS reference database under DAPHNE4NFDI Abhijeet Gaur1, Sebastian Paripsa2, Frank Förste3, Dmitry Doronkin1, Wolfgang Malzer3, Christopher Schlesiger3, Birgit Kanngießer3, Edmund Welter4, Dirk Lützenkirchen-Hecht2, and Jan-Dierk Grunwaldt1 1Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology (KIT) 2Bergische Universität Wuppertal 3Institute for Physics and Astronomy, Technische Universität Berlin 4Deutsches Elektronen-Synchrotron (DESY) Data Flow Diagram Christopher Schlesiger [email protected] In the field of XAS/XES, data is often evaluated by comparison to previously measured or calculated reference spectra. This sets high requirements concerning both spectral quality and documentation of the measurements. Therefore, metadata need to include important information about the sample, experimental set-up and conditions applied (insitu/operando) i.e., from the specific large-scale or laboratory facility involved, data processing software used and more. Motivation In the frame of DAPHNE4NFDI, we have set up a XAS reference database, RefXAS, including raw and processed data, defined metadata and quality criteria via a user interface. In the field of XAS/XES, data is often evaluated by comparison to previously measured or calculated reference spectra. This sets high requirements concerning both spectral quality and documentation of the measurements i.e. • experimental set-up • conditions applied (in-situ/operando) • the specific large-scale or laboratory facility involved • data processing software used and more Aims and Objectives Gaur et al. ACS Catal. 12 (2022) Leidel et al. Inorg. Chem. 51 (2022) Timoshenko et al. Phys. Chem. Lett. 8 (2017) Quality criteria are necessary to judge the usabilty of datasets but are depending on the method and application. absorption jump / edge step steepness of the onset of the absorption edge 0.5 - 2.0 maximum useable k-range range of k values to examine EXAFS oscillations 15 Å-1 - 20 Å-1 energy step / point density sampling frequency in XANES region 0.5 eV - 2.0 eV signal to noise ratio depends on sample, instrument, measurement 0.1 % of edge jump amplitude reduction factor S0 2 correction factor - EXAFS oscillation amplitude 0.7 - 1.0 Scientific Quality Control Resources DAPHNE4NFDI - website RefXAS - website RefXAS - github Next Steps and References • Improve data submission system - more efficient UI and API • metadata format and metadata submission - enhance UI capabilities • defining quality criteria for different modes of XAS - fluorescence • evaluating the quality criteria for various references and samples • implement NeXuS standard - updated application definitions from NXxas (under progress) A. Barty et al., Zenodo (2023), DOI: 10.5281/zenodo.8040606 A. Gaur et al., CoRDI (2023), DOI: 10.52825/cordi.v1i.258 S. Paripsa et al., J. Synchrotron Rad. 31 (2024), DOI: 10.1107/S1600577524006751 S. Paripsa et al., J. Phys.: Conf. Ser. 3010 (2025), DOI: 10.1088/1742-6596/3010/1/012124 N. T. Tam et al., Vacuum 241 (2025), DOI: 10.1016/j.vacuum.2025.114675 M. Plouviez et al., Acta Cryst. C81 (2025), DOI: 10.1107/S2053229625007156 A. Gaur et al., Zenodo (2025), DOI: 10.5281/zenodo.16676553 ELN publication in peer-review journal lab/SR - XAS experiment sample sample metadata raw data processed data meta data meta data data files various common data formats sample PID RefXAS open data repository link to publication link to raw data repository catalogue upload at UI storing metadata online data processing manual data curation cloud-based data storage output data format This work is supported by the consortium DAPHNE4NFDI in the context of the work of the NFDI e.V. The consortium is funded by the DFG - project number 460248799. raw data human readable direct upload of (raw ) data or link to RefXAS detector sample spectrum SR lab ©dectris metadata & scientific quality control