Field report from Collaborative Research Center 1625: Heterogeneous research data management using ontology representations

TL;DR

This paper presents a comprehensive research data management system that integrates heterogeneous materials data using ontologies and knowledge graphs, enabling advanced data-driven materials research and analysis.

Contribution

It introduces a novel data management system combining relational databases, materials science ontologies, and knowledge graphs for heterogeneous data integration.

Findings

System successfully maps diverse data to physical sample locations

Enables complex data-driven workflows and analyses

First use cases demonstrate system effectiveness

Abstract

The goal of the Collaborative Research Center 1625 is the establishment of a scientific basis for the atomic-scale understanding and design of multifunctional compositionally complex solid solution surfaces. Next to materials synthesis in form of thin-film materials libraries, various materials characterization and simulations techniques are used to explore the materials data space of the problem. Machine learning and artificial intelligence techniques guide its exploration and navigation. The effective use of the combined heterogeneous data requires more than just a simple research data management plan. Consequently, our research data management system maps different data modalities in different formats and resolutions from different labs to the correct spatial locations on physical samples. Besides a graphical user interface, the system can also be accessed through an application programming interface for reproducible data-driven workflows. It is implemented by a combination of a custom research data management system designed around a relational database, an ontology which builds upon materials science-specific ontologies, and the construction of a Knowledge Graph. Along with the technical solutions of research data management system and lessons learned, first use cases are shown which were not possible (or at least much harder to achieve) without it.