Data management in material science poses many challenges for universities, research institutes, and R&D departments. The diversity of measurements, base materials, and constantly changing syntheses and modification processes make it difficult to store all data in a uniform database. This often leads to individual researchers managing and describing their data in diverse locations, each using their own formats and structures. Comparisons between data created by different researchers are slowed down, and it is more challenging to understand or reproduce results based on the original data.

The project DigiBatMat approaches this issue considering the case of Li-Ion Battery (LIB) research. In the project, we developed a platform to structure data based on an ontology that models the standard LIB raw materials and production processes and many commonly used analysis methods using existing ontologies like the PMDco  and QUDT . We found that a major shortcoming of this approach is the missing flexibility of a static data structure, that cannot cover all possible variations or novel methods. This challenge is tackled in the follow-up project DaMaStE funded by the Federal Ministry of Education and Research as part of the initiative Material Digital.

Our goal is to find a compromise that enables formalization and standardization and performs as much as possible of it automatically in the background while preserving the flexibility material scientists need in their daily work. To achieve this, we propose a system that combines a no-code web interface with a backend, which automatically creates an ontology describing the defined data structures as well as the logical connections between individual data. Existing ontologies for describing specific processes or methods in different fields of materials research are highly specialized and it is difficult for the individual researcher to extend them ad hoc. We thus model information and data on a process/workflow level that is inspired by existing workflow ontologies but tailored to the application in material science and focuses on production processes, analysis methods, and materials and their interconnectivity.