Speakers
Description
Recent advances in coherent hard X-ray sources, including X-ray free-electron lasers and diffraction-limited storage rings, have significantly expanded the capabilities of X-ray photon correlation spectroscopy (XPCS) for probing protein and molecular dynamics over length scales from angstroms to micrometers. The unique burst-mode pulse structure at the European X-ray Free Electron Laser (EuXFEL) with megahertz (MHz) repetition rate further enables the investigation of collective diffusive dynamics of such systems with (sub-)microsecond time resolution.
The very specialized experimental setup of MHz-XPCS at the Materials Imaging and Dynamics (MID) instrument of the EuXFEL, utilizing small-angle X-ray scattering (SAXS) configuration of the Adaptive Gain Integrating Pixel Detector (AGIPD), provides a mature and largely standardized measurement protocol that requires only limited user interaction. Despite this level of experimental automation, acquiring data at MHz rates with the AGIPD detector results in extremely large datasets, potentially reaching petabyte scale during a single experiment, making efficient data reduction and analysis a major computational challenge.
In this contribution, we present a high-throughput data processing pipeline tailored to the specific requirements of MHz-XPCS. The workflow integrates dedicated analysis algorithms with parallel computing solutions to standardize and automate data processing as far as possible. The objective is to minimize manual intervention while maintaining processing throughput comparable to the raw data acquisition rate without compromising the quality of the extracted scientific results. Furthermore, we demonstrate how integrating the pipeline with the EuXFEL DAMNIT tool provides enhanced automation together with intuitive visualization of processing results. Finally, we outline our approach to producing FAIR (Findable, Accessible, Interoperable, Reusable) processed datasets, supporting the broader data management objectives of the DAPHNE4NFDI project.
[1] A. Leonau, et. al., A pipeline for megahertz X-ray photon correlation spectroscopy on soft matter samples at the MID instrument of European XFEL. J. Synchrotron Rad. 33, 725-738 (2026).
[2] EXtra-speckle, https://git.xfel.eu/dataAnalysis/extra-speckle
[3] DAMNIT, https://damnit.readthedocs.io/en/latest/
