Research Data Management and Data Flow in ROCK-IT – Demonstrator for Automation and Remote-Access to Synchrotron Beamlines
Creators: name: Wiedmann, Christina
name: Gethmann, Julian
Publisher: name: Zenodo
Year: 2023
Subjects: Research Data Management
Synchrotron
Catalysis

description: ROCK-IT aims to develop a demonstrator for automation and remote-access to beamlines of synchrotron radiation facilities. Remote access experiments for demanding in-situ and operando experiments is not available at the moment. The four participating Helmholtz centers DESY, HZB, HZDR, and KIT have identified catalysis operando experiments as a pilot development. So far, no automation exists for such experiments and since the optimization of catalysts requires to evaluate a large parameter space of experimental and material conditions, it is a perfect demonstrator case for a prototype including the management of the research data flow, data storage and data access. For the research community, a suitable automation of such experiments will allow for a more effective development workflow. 
Providing remote catalysis experiments would give a lot of advantages: standardization of the experiments on all levels is required, easier access also for non-expert users and industry would be provided and, therefore, innovation cycles can be accelerated. Remote access would significantly increase the resilience of the user operation against travel and working restrictions imposed during a pandemic, reduce the CO2 footprint of the entire operation due to less travel requirements of users, and increase the efficiency due to a higher degree of automation by advanced robotics and suitable software tools allowing e. g. the automatic sampling and evaluation of large experimental parameter spaces.
The name ROCK-IT (remote, operando controlled, knowledge-driven, IT-based) summarizes the mayor challenges faced with the demonstrator development. Research data handling, data flow and data management are core aspects of the project. Artificial intelligence for automatically conducting the experiments, evaluation of the data in real-time for adjusting experimental parameters, and suitable robotic and automation for changing samples is required for optimizing the performance. ROCK-IT intents to provide solutions in generic building blocks portable enough to be applicable to a wide range of measurements. The building blocks include standardized and interchangeable data formats, standardized metadata collection, interfaces to electronic lab books, sample tracking and handling, AI-based experiment control and data evaluation, and automation of experiments under remote control. As a greater integration of digital technologies is accompanied by higher attack potential in the digital space, cyber security considerations play an important role within ROCK-IT. Connections to ErUM-Data and DAPHNE4NFDI within the research community are established to make use of synergies.
ROCK-IT covers all tasks along the data flow from the experiment to the data storage in different work packages: Aspects of remote access and cyber security are addressed in one work package including identity management and secure data transfer. The work packages responsible for the experimental conditions, and automation and control define the requirements concerning the research data and metadata of the experiments to be stored. Additional metadata will be generated by the established tools of first and near real-time data evaluation. A dedicated work package deals with all aspects of handling and archiving the experimental data with the relevant metadata.  A data management plan distinguishing different user groups such as research groups or industry partners is required to make the data available according to the F.A.I.R. principle. This contribution gives an overview over the research data management and data flow plan in ROCK-IT.
It shows the different aspects tackled by ROCK-IT. The full data life cycle consists of a  pre-experimental registration, the experimental (meta-)data aggregation, the live data analysis which demands and produces additional meta data, up to the publishing with different access permissions as data for commercial purposes has also be dealt with.
Besides covering the full data life cycle, different communities are connected in the project. Of course, the catalysis community with its connection to DAFNE4NFDI. and NFDI4CAT participates, but also accelerator physics community which might also be interested in PUNCH4NFDI activities. As the data is pre-analyzed using data scientific methods a connection with NFDI4DS might also be fruitful.
As a demonstrator project ROCK-IT aims to provide best practices also for other communities, beamlines and accelerator facilities that are not yet covered by NFDI sections.