ArticleACS omega2020
Knowledge Graph Approach to Combustion Chemistry and Interoperability.
Article in ACS omega, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
5 citing papers in PubMed.
- Towards the digital analytical sciences in chemistry and biochemistry: from FAIR data ecosystems to artificial intelligence.Analytical and bioanalytical chemistry · 2026Review
- Knowledge Graph for Methane Selective Conversion: Revisiting and Predicting Product Selectivity and Methane Conversion.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Marie and BERT-A Knowledge Graph Embedding Based Question Answering System for Chemistry.ACS omega · 2023Article
- Knowledge Engineering in Chemistry: From Expert Systems to Agents of Creation.Accounts of chemical research · 2023Article
- Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology.Journal of chemical information and modeling · 2021Article
Corrections and comments
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Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this paper, we demonstrate through examples how the concept of a Semantic Web based knowledge graph can be used to integrate combustion modeling into cross-disciplinary applications and in particular how inconsistency issues in chemical mechanisms can be addressed. We discuss the advantages of linked data that form the essence of a knowledge graph and how we implement this in a number of interconnected ontologies, specifically in the context of combustion chemistry. Central to this is OntoKin, an ontology we have developed for capturing both the content and the semantics of chemical kinetic reaction mechanisms. OntoKin is used to represent the example mechanisms from the literature in a knowledge graph, which itself is part of the existing, more general knowledge graph and ecosystem of autonomous software agents that are acting on it. We describe a web interface, which allows users to interact with the system, upload and compare the existing mechanisms, and query species and reactions across the knowledge graph. The utility of the knowledge-graph approach is demonstrated for two use-cases: querying across multiple mechanisms from the literature and modeling the atmospheric dispersion of pollutants emitted by ships. As part of the query use-case, our ontological tools are applied to identify variations in the rate of a hydrogen abstraction reaction from methane as represented by 10 different mechanisms.
Identifiers
What OpenQuestion holds
Registered trials
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 OpenQuestion graph.