Digital infrastructure to support daily high-throughput experimental materials research

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Authors: Lena Angelika Mittmann, Hampus Näsström, Eugene P. Bertin, Sarthak Kapoor, Inês Diogo, Anat Itzhak, Giulia Dalmonte, Rasmus Thorup Danielsen, Malthe Emil Skytte, Holger von Wenckstern, Andrea Crovetto, José A Márquez
Cited by: 1

Abstract

High-throughput and autonomous experimentation generate complex, heterogeneous datasets whose reuse, large-scale analysis, and linking to data from first-principles calculations remain challenging. Here, we report on an operational deployment of the open-source NOMAD Oasis data infrastructure as a digital backbone for daily high-throughput experimental work in a materials discovery group at DTU Nanolab. The customized platform supports the complete experimental workflow in a thin-film laboratory, linking physical inventory items, automated synthesis logs, high-throughput characterization data, and cloud-based analysis within a unified data model. The platform preserves full sample provenance across multi-step workflows and uses unified sample coordinates to enable direct cross-technique correlation. We demonstrate the capabilities of the platform on a combined experimental-computational project centered on phosphosulfide thin-film libraries. The data consists of 12,000 experimental samples acquired during routine operation over 18 months, complemented by more than 800 first-principles calculations - all managed in a unified data platform. We show how an open, extensible data infrastructure system supports reproducible workflows, scalable analysis, and long-term data reuse.

Fields of Study & Subjects

Machine Learning in Materials Science Scientific Computing and Data Management Catalysis and Oxidation Reactions

Publication details

Journal / source
ChemRxiv
Publisher
American Chemical Society (ACS)
Publication date
16 February 2026
Document type
Preprint