ArticleJournal of cheminformatics2025
Representation of chemistry transport models simulations using knowledge graphs.
Article in Journal of cheminformatics, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
Persistent air quality pollution poses a serious threat to human health, and is one of the action points that policy makers should monitor according to the Directive 2008/50/EC. While deploying a massive network of hyperlocal sensors could provide extensive monitoring, this approach cannot generate geospatial continuous data and present several challenges in terms of logistics. Thus, developing accurate and trustable expert systems based on chemistry transport models is a key strategy for environmental protection. However, chemistry transport models present an important lack of standardization, and the formats are not interoperable between different systems, which limits the use for different stakeholders. In this context, semantic technologies provide methods and standards for scientific data and make information readable for expert systems. Therefore, this paper proposes a novel methodology for an ontology driven transformation for CHIMERE simulations, a chemistry transport model, allowing to generate knowledge graphs representing air quality information. It enables the transformation of netCDF files into RDF triples for short term air quality forecasting. Concretely, we utilize the Semantic Web Integration Tool (SWIT) framework for mapping individuals using an ontology as a template. Then, a new ontology for CHIMERE has been defined in this work, reusing concepts for other standards in the state of the art. Our approach demonstrates that RDF files can be created from netCDF in a linear computational time, allowing the scalability for expert systems. In addition, the ontology complains with the OQuaRE quality metrics and can be extended in future extensions to be applied to other chemistry transport models. SCIENTIFIC CONTRIBUTIONS: Development of the first ontology for a chemistry transport model. FAIRification of physical models thanks to the generation of knowledge graphs from netCDF files. The ontology proposed is published in PURL ( https://purl.org/chimere-ontology ) and the knowledge graph generated for a 72-h simulation can be accessed in the following repository: https://doi.org/10.5281/zenodo.13981544 .
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.