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Digital transformation in materials science: a user journey of nanoindentation, image analysis and simulations

H. Tsybenko, S. Menon, F. Chen, A. Azócar Guzmán, K. Grünwald, S. Brinckmann, T. Hickel, T. Dahmen, V. Hofmann, S. Sandfeld, R. Schwaiger

Data Science Journal, 24, 33--33, (2025)

DOI: 10.5334/dsj-2025-033

Download: BibTEX

A robust digital infrastructure, built upon overarching frameworks and software tools, is essential for the ongoing digital transformation in materials science and engineering. This user journey demonstrates the seamless integration of distinct technical solutions for data handling and analysis, enabling (a) the pursuit of a specific scientific question and (b) adherence to FAIR principles. The scientific study selected for this user journey focuses on comparing different measures of the elastic modulus of a typical engineering material. The user journey involves three research groups replicating real-world collaborative research scenarios. Specifically, it integrates existing digital solutions for experimental data management (PASTA-ELN), simulation workflow execution (pyiron), and image processing workflow execution (Chaldene). Within the auxiliary data management workflow, generated data and metadata are systematically stored in repositories, with metadata aligned to the MatWerk Ontology. Key insights from this user journey include lessons learned from scientists’ perspectives and recommendations for improvement, such as machine-readable experimental protocols, standardized workflow representation, and automated metadata extraction.

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