Speaker
Description
Introduction
The acquisition and storage of experimental data in the field of catalysis according to the FAIR principles (Findable, Accessible, Interoperable, and Reusable) necessitates the automation and digitization of experimental setups. In this work, we present our local solutions, in which we have integrated the concept of Standard Operating Procedures (SOPs) into automation workflows to enable the reproducibility and comparability of experimental data. The data are stored in a database, which accepts various data types and is easily accessible via its API (Application Programming Interface). The linking of entries, which is displayed in knowledge graphs, makes it possible to find and reuse the data and to track the history of projects.
Results
Automated systems have been developed to cover different cases, including automatically performed experiments and manually performed experiments. These systems consist of the following components:
(i) EPICS as a control system software, (ii) database (FHI Archive), (iii) EPICS Archiver Appliance for storing time series data, (iv) Phoebus software for creating graphical user interfaces (GUIs), (v) Python/Bluesky/Jupyter notebooks for creating automation and analysis scripts, and finally (vi) an S3 storage for long-term backup of experiment data.
An example of a fully automated setup following our concept is a test reactor for ammonia decomposition, which is able to perform experimental steps automatically according to a method that can be entered via a special GUI and stored in the database. In the case of commercial devices that cannot be automated, we present solutions for automatic acquisition of the output files, and uploading to the database, e.g. for data from electron microscopy (Talos, ThermoFisher) and gas chromatography (Agilent). Metadata and method data for manual experiments can be saved in JSON format by entering them into special interactive GUIs.