Structure

Work Packages

The work program of ROCK-IT is organized into six work packages, each consisting of members from all partner institutes (DESY, HZB, HZDR, KIT). 

WP0 – Coordination

The coordination work package has three main tasks:

• Coordination 
• Integration 
• Outreach

The WP carries the objectives to ensure the effective management of the project, ensures that the needs are adequately considered to maximize the impact of the work and raise awareness and visibility.

WP1 – Remote Connection and Cyber Security

WP1 is responsible to create and secure remote access solutions:

• Modular, certified interfaces allowing external users to establish secure connections between their systems and experiments;
• Compatibility with existing infrastructures, services (such as FAIRmat, DAPHNE4NFDI,…) and security policies to foster collaboration and trust;
• Focus on usability in the development of remote-access software so that graphical interfaces are intuitive and easy to use for different types of users with different experiences and backgrounds.

WP2 – Controls & Automation

The Controls and Automation work package implements a top-level experimental control software including a graphical user interface and provides the highest degree of automation possible. Their goal is to provide a stable control software, which will reside on top of the existing control systems at the different partner institutes. The WP works on three sub-projects:

• Unifying the control system layer and providing a consistent "look & feel" at the synchrotron sources PETRA III, BESSY II, and KARA, while removing access barriers; 
• Control software and GUI development / experimental procedures; 
• Experimental application to catalysis.

WP3 – Experiment & Robotics

The Experiment and Robotic group defines a general layout for automated and standardized catalytic X-ray investigations, realizes this concept at different demonstrator beamlines with the aim of full automation in robotic sample handling, gas supply & analysis infrastructure, and metadata. Their tasks include:

• Executing the necessary automation of the whole experimental sequence, tailored sample environments allowing to measure both the catalytic performance and access to multimodal analytics;
• Executing the setup and control of exemplary reactor cells (for different samples and investigation methods) using robotic manipulators;
• Realization of standardized gas supply and analysis infrastructure including quality control by automated reference measurements.

WP4 – Near Realtime Analysis / Machine Learning (ML)

The Near Realtime Analysis / Machine Learning (ML) group develops open, general, and reusable ML algorithms for intelligent optimization and control of relevant components like undulators, beamlines, and experimental stations. Their goals are to be achieved by integrating ML for analyzing experiment data in real-time. Near real-time analysis is achieved through

• Optimization by looking at experiment outcomes;
• Optimizing data quality;
• Allowing for in-transit data reduction;
• Steering experiments toward the optimum usage of measurement time; and
• Identifying outliers.

These steps increase the efficiency and quality of the data enabled through advances in ML. 

WP5: Data Lifecycle Management

WP5 focuses on the missing standards for the domain-specific envisioned operando experiments to understand catalyst functionality and access for data feedback and data mining. Data management will be based on FAIR principles building on German research data infrastructure (NFDI) projects and will interface to and benefit from upcoming activities such as DAPHNE4NFDI, FAIRmat, NFDI4Chem, and NFDI4Cat. The WP works on standardizing metadata and data generation workflows and establishing the best practices for electronic lab book usage while protecting sensitive data. The WP divides its tasks into three steps:

• Data management architecture and plan;
• Generic interface to electronic lab notebook;
• Metadata catalog for findability, long-term access, archiving, and publication solutions. 

In this regard, ROCK-IT’s data lifecycle management will serve as a blueprint for the data management for operando catalysis experiments at synchrotrons.