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XML-Based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML)

Published/Copyright: September 1, 2009
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Chemistry International -- Newsmagazine for IUPAC
From the journal Chemistry International -- Newsmagazine for IUPAC Volume 28 Issue 1

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XML-Based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML)

ThermoML is an XML-based emerging IUPAC standard for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. The basic principles, scope, and description of all structural elements of ThermoML are discussed. ThermoML covers essentially all thermodynamic and transport property data (more than 120 properties) for pure compounds, multicomponent mixtures, and chemical reactions (including change-of-state and equilibrium reactions). Representations of all quantities related to the expression of uncertainty in ThermoML conform to the Guide to the Expression of Uncertainty in Measurement (GUM). The ThermoMLEquation schema for representation of fitted equations with ThermoML is also described and provided as Supporting Information together with specific formulations for several equations commonly used in the representation of thermodynamic and thermophysical properties. The role of ThermoML in global data communication processes is discussed. The text of a variety of data files (use cases) illustrating the ThermoML format for pure compounds, mixtures, and chemical reactions, as well as the complete ThermoML schema text, are provided as Supporting Information.

Comments by 31 January 2006

Michael Frenkel

National Institute of Standards & Technology

Physical and Chemical Properties Division, 838

Room 2-1010

325 Broadway

Boulder, CO 80305-3328, USA

TEL: +1 303-497-3952

FAX: +1 303-497-5044

E-MAIL: frenkel@boulder.nist.gov

www.iupac.org/reports/provisional/abstract05/frenkel_310106.html

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Published Online: 2009-09-01
Published in Print: 2006-01

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  26. Evaluated Kinetic Data for Combustion Modeling: Supplement II
  27. Biological and Synthetic Polymer Networks and Gels
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https://doi.org/10.1515/ci.2006.28.1.27b

Articles in the same Issue

  1. Contents
  2. IUPAC–An Optimistic Future
  3. “Inner Chemical Life” of Solids
  4. Does It Have a Sporting Chance?
  5. The Quest for a Universal Format
  6. IUPAC in BEIJING–Division Roundups Part II
  7. Chemistry Enrollment in Germany: Bucking the Trend
  8. A First-Class Event for First-Class Young Chemists–37th International Chemistry Olympiad 2005
  9. Essential to You
  10. Two New CAs Join IUPAC
  11. Strengthening International Science–A Recurring Catchphrase from ICSU
  12. Developments and Applications in Solubility
  13. Glossary of Terms Related to Solubility
  14. e-Quiz for Promoting Chemical Education
  15. Solubility Data Series: Transition and 12 to 14 Main Group Metals, Lanthanide, Actinide, and Ammonium Halates
  16. Flying Chemists Program–A Visit to India
  17. Global Climate Change–Translation and Dissemination of a Monograph for Secondary Schools
  18. Distance Learning in Toxicology: Effective Teaching through Technology
  19. IUPAC Stability Constants Database–Completion of Data Collection up to 2006
  20. JCAMP-DX for Electron Magnetic Resonance
  21. XML-Based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML)
  22. Quantities, Units and Symbols in Physical Chemistry, Third Edition
  23. Glossary of Terms Used in Photochemistry
  24. Postgenomic Chemistry (IUPAC Technical Report)
  25. Measurement and Interpretation of Electrokinetic Phenomena (IUPAC Technical Report)
  26. Evaluated Kinetic Data for Combustion Modeling: Supplement II
  27. Biological and Synthetic Polymer Networks and Gels
  28. Innovation in Chemistry
  29. Solution Chemistry
  30. Advanced Materials–WAM III
  31. Young European Chemists
  32. Advanced Materials
  33. Theoretical and Computational Chemistry
  34. Combustion
  35. Advanced Polymers for Emerging Technologies
  36. Phosphorus Chemistry
  37. Mark Your Calendar
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