Use Case 06: X-ray reflectivity

The Soft Matter and Liquid Interfaces X-ray Reflectivity Use Case aims to develop and demonstrate a FAIR data pipeline for X-ray reflectivity measurements at beamline P08 at PETRA III, DESY. This includes efforts to set up electronic laboratory notebooks (ELNs) with automated ingestion from the control system and analysis pipeline, as well as demonstrating the creation of IGSN entries for samples. Further details on the progress and status of the ELN and IGSN implementation can be found on the TA1 and TA2 websites.

Together with the beamline scientists, members of the experimental control group and IT at DESY, we are working on the implementation of automated metadata ingestion into SciCat, following the proposed DAPHNE4NFDI meta data schema white paper. In addition to the direct meta data ingestion into SciCat, we are also working on the PaN Reflectivity Database. It aggregates published photon and neutron reflectometry data with meta data and provides a comprehensive reference for high quality datasets. Researchers are invited to upload their data via sisyphos.desy.de and curated entries will be made available under the CC-BY license.

Making use of a strong database, for which DAPHNE4NFDI is instrumental, we are working on ML solutions for X-ray and neutron reflectometry. We are closely interacting with scientific staff at the large-scale facilities (both synchrotron and neutron sources) and aim at implementing the ML solutions including also for feedback to the instruments, including so-called closed loop experiments. Furthermore, we are continuously working on broadening the scope, from soft and liquid matter to interfaces of hard materials and magnetism.