A labelled property graph framework for managing vitrimer formulation-, manufacturing-, and material-data: a proof-of-concept study on glass transition temperature

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

This article describes a study on the use of a labelled property graph for the persistent storage of measurement series used to determine the material properties of vitrimers, with a focus on glass transition temperature (Tg). Two epoxy/4AFD vitrimer formulations differing in their resin-to-hardener mixing ratios were investigated. Differential scanning calorimetry (DSC) measurements were performed under consistent manufacturing conditions. The measurement series were recorded by differential scanning calorimetry using the same measuring device and made available as structured ASCII files. Tg values were determined from the second heating cycle using the midpoint method. The resulting Tg values were approximately 135.1 $ 0.2°C and 107.6 $ 0.4°C. The central challenge of the investigation is to store each measurement point while linking it to relevant manufacturing parameters and measuring devices. We describe a labelled property graph approach aimed at enabling this kind of granular data management and supporting the creation of necessary data models. A custom process derived from the Procedure Model for Building Knowledge Graphs was used to analyse the use-case and develop a suitable data model. The graph schema was designed in Hackolade Studio and implemented in Neo4j to capture and link experimental data with relevant metadata. The proof of concept was validated by answering three competency questions, demonstrating the usability and consistency of the data model. This study highlights the potential of labelled property graph databases in enabling structured and queryable storage of vitrimer manufacturing and property data.

Details

Original languageEnglish
Article number100321
JournalDigital Chemical Engineering
Volume20
Publication statusPublished - Sept 2026
Peer-reviewedYes

External IDs

ORCID /0000-0002-0406-5800/work/219266084
ORCID /0000-0003-3957-9489/work/219266586
ORCID /0000-0001-9789-2823/work/219266728
ORCID /0000-0002-8537-4591/work/219266740
ORCID /0009-0003-2624-971X/work/219268217
Mendeley a7d7f97e-923a-3400-8be4-fef6d3e68fa5
Scopus 105043339527

Keywords

Keywords

  • Material properties database, Material data schema, Labelled property graph, Graph databases, Measurement data, Material data management, Data modelling, Vitrimers