Data representation in materials and chemicals based on harmonised domain ontologies

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28 Oct 2022

Data representation in materials and chemicals based on harmonised domain ontologies

Submitted by Gerhard Goldbeck

Meeting objectives: 

Overarching objective: Discuss and advance the use of ontologies for more 'standardised' data representations and applications in chemicals and materials sciences.

Detailed objectives:

  • Gather community interested and working in developing and using ontologies in relevant fields and applications across chemistry and materials science
  • Discuss the current and required semantic resources that can be used to achieve the above goal, including thesauri, taxonomies and ontologies
  • Review approaches and recommendations for the development and harmonisation of domain ontologies as a common resource.
  • Discuss setting up an Working Group on Domain Ontologies in Chemistry and Materials Science and what its objectives and outputs would be.
Meeting agenda: 


Collaborative session notes:

  • Introduction (Gerhard Goldbeck) (5 min)
  • Series of short presentations  (5-8 minutes each) with brief Q&A  (75 minutes)
    • OntoCommons Ontology harmonisation approaches: Top Reference Ontology and Bridge Concepts (Emanuele Ghedini, Univ Bologna, Italy) 
    • From domain concepts to ontology in crystallography: Perspective of domain scientist  (James Hester, ANSTO, Australia) 
    • A phrase-based approach for developing and extending domain ontologies (Patrick Lambrix, Linkoeping Univ, Sweden) 
    • Role of unified semantics in MARDA related projects (David Elbert, Johns Hopkins Univ, Maryland, US) 
    • EMGlossary (Oonagh Mannix (Helmholtz-Zentrum Berlin) and Volker Hofmann (Forschungszentrum Jülich), Germany)

    • IUPAC Gold Book (Stuart Chalk, University of North Florida, Florida, US) 
    • NFDI4Chem Terminology Service (Philip Strömert, Oliver Koepler, TIB Leibniz Information Centre, Germany) 

    • Materials Data Schema and Standard Vocabularies (K-R Lee, KIST, Korea) 
    • Characterizing Semantic Interoperability of the Materials Science Ontologies in the MatPortal Repository (Scott McClellan, Co-authors: Yuan An, Xintong Zhao, and Jane Greenberg, Drexel, Philadephia, US) 

  • Topical discussions guided by meeting objectives, in particular elaboration of proposed WG scope, objectives, outcome (15 Min)
Type of Meeting: 
Working meeting
Short introduction describing any previous activities: 

Ontologies and terminologies are of general interest to RDA and have been the topic of IG Vocabulary Services. Materials and Chemistry Ontologies have also been discussed in previous meetings of the IG Chemistry Research Data IG and RDA/CODATA Materials Data, Infrastructure & Interoperability IG. There have been discussions in IGs about the formation of WG on Materials Ontologies. There was also a previous BoF on Metadata in Materials Science and Engineering. At the same time, there is a European CSA project OntoCommons which includes Domain ontology harmonisation efforts (including chemistry, materials and manufacturing) as well as a efforts in a range of countries on improved terminologies for materials and leveraging the experiences in Chemistry (e.g. IUPAC Goldbook). The BoF brings together the various strands to discuss the status and elaborate on the formation of an IG.

BoF chair serving as contact person: 
Meeting presenters: 
G Goldbeck (EMMC), E Ghedini (Univ Bologna), D. Elbert (Johns Hopkins), V. Hofmann (Jülich), Stuart Chalk (North Florida), O. Koepler (TIB Leibniz), K-R Lee (KIST), P. Lambrix, Linkoeping Univ), J. Hester (ANSTO,), S. McClellan (Drexel)
Avoid conflict with the following group (1): 
Avoid conflict with the following group (2): 
Contact for group (email): 
Driven by RDA Organisational Member: 
Applicable Pathways: 
Semantics, Ontology, Standardisation
Discipline Focused Data Issues