Semantic properties and units
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The document discusses semantic properties and units essential for chemistry, referencing key resources like the IUPAC Green Book and the VIM for metrology. It outlines a generic data model for storing scientific data, emphasizing the need for machine-actionable representations of chemical property data. Additionally, it highlights the importance of semantic chemical data and interoperability in knowledge discovery and data representation.
Semantic properties and units
- 1. Semantic Properties and Units for Chemistry Stuart Chalk Department of Chemistry University of North Florida [email protected]
- 2. Semantic Chemical Property Data IUPAC Green Book for Properties & Units for Chemistry Concepts in Metrology – the VIM QUDT – Semantic Metrology of the VIM The IUPAC Gold Book – Now and Future Conclusions Overview
- 3. Semantic –> Resource Description Framework (RDF) Store data as Subject-Predicate-Object triples i.e. benzene containsAtomtype carbon (object) benzene hasMolarMass 78.11 (literal) molarMass hasUnit g/mol Semantic Chemical Property Data
- 4. A generic data model to store scientific data Can be implemented in any file/database format For semantic applications format in JSON-LD (https://www.w3.org/TR/json-ld/) use the Scientific Data Model Ontology (SDMO) Model + ontology creates hybrid relational/graph DB SciData Data Model
- 7. The IUPAC Green Book 3rd Edition RSC, 2007 Published by IUPAC Division I Physical Chemistry
- 8. The IUPAC Green Book
- 10. BIPM International Vocabulary of Metrology (VIM)
- 11. BIPM International Vocabulary of Metrology (VIM) http://www.bipm.org/en/publications/guides/vim.html
- 12. Quantities Quantity kinds System of quantities Dimensions Dimension vectors Units Unit system Metrology Concepts If machines are going to capture and process chemical property data machine actionable representation of these concepts is needed. This can be encoded by semantic annotation of property values and units.
- 13. Quantities, Units, Dimensions and DataTypes (QUDT) Defines common units and quantities Can be used to define any unit or quantity Include semantic representation of the VIM concepts QUDT Ontology https://qudt.org/
- 15. QUDT Metrology Terms Unit, SIUnit, DerivedUnit, ImperialUnit, CoherentUnit isDerivedCoherentUnitOfSystem, applicableUnit, applicableSIUnit, applicableImperalUnit Quantity, QuantityKind, hasQuantityKind SystemOfQuantities, belongsToSystemOfQuantities QuantityDimensionVector, hasQuantityDimensionVector Plus - hasEquivalentUnit, hasCorrespondingUnit … … and hasBaseSIUnit ?
- 17. Counts of entities – 12 books Radian – L/L Steradian – L2/L2 Mole fraction – mol/mol Parts per million – mg/kg or µg/g Percent - %(w/w) or %(v/v) Dimensionless Quantities
- 18. How do we show these are different to a computer? Create a representation of the dimensionvector that is unique for each dimensionless quantity For radian (L/L) L'0'M'1'T'0'I'0'H'0'N'0'J'0'D'0'_L'0'M'1'T'0'I'0'H'0'N '0'J'0'D'0’_D1 OR M'1'_M'1’_D1 For steradian (L2/L2) L'0'M’2'T'0'I'0'H'0'N'0'J'0'D'0'_L'0'M’2'T'0'I'0'H'0'N '0'J'0'D'0’_D1 OR M’2’_M’2’_D1 Dimensionless Quantities
- 19. Units of Measure Interoperability Service
- 20. ‘The Compendium of Chemical Terminology’ Contains over 7000 definitions of chemistry concepts Some terms are out of date Currently under renovation to make terms machine accessible The IUPAC GoldBook
- 23. Add terms defined in all current IUPAC PAC recommendations Add synonyms, acronyms, legacy terms Improve linking between terms Create an ontology for Chemistry Future of the GoldBook
- 24. Semantic chemical data is important in the move toward knowledge discovery Semantic unit representation requires clear representation of quantity kinds and dimensionvectors for interoperability All chemical properties need to be represented semantically Conclusions
- 25. [email protected] Phone: 904-620-1938 Skype: stuartchalk LinkedIn: https://www.linkedin.com/in/stuchalk ORCID: http://orcid.org/0000-0002-0703-7776 Questions?