XML-Based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML)
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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- Reflections at the End of a Presidency
- A Wrap-Up of the General Assembly
- Division Roundups
- Thanks to its Enduring Corrosion Resistance, an Indian Historical Artifact’s Appearance Belies its Age
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- IUPAC–Samsung Education Prize for 2005
- IUPAC-Richter Prize in Medicinal Chemistry
- Standard Atomic Weights Revised
- New CAs Join IUPAC
- IUPAC Poster Prizes Awarded in Denmark
- Fullerene Nomenclature–An Addendum to IUPAC History
- Emerging Issues in Developing Countries
- JCAMP-DX for Electron Magnetic Resonance
- XML-Based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML)
- Critical Evaluation of Stability Constants of Metal Complexes of Complexones for Biomedical and Environmental Applications (IUPAC Technical Report)
- Round Robin Test on the Molecular Characterization of Epoxy Resins by Liquid Chromatography
- Organic Synthesis–PAC Special Topic Issue
- Nomenclature of Inorganic Chemistry – IUPAC Recommendations 2005
- Analogue-Based Drug Discovery
- Measurement of the Thermodynamic Properties of Multiple Phases
- Polymer Chemistry, Reactions and Processes
- The Periodic Table: Into the 21st Century
- Nanotechnology: Science and Application
- Heterocyclic Conference
- Electrical and Related Properties of Organic Solids and Polymers
- Physical Chemistry: Education and Challenges
- Neurotoxic Metals: Lead, Manganese, and Mercury– From Research to Prevention
- Polymers and Organic Chemistry
- Biodiversity and Natural Products
- Green Chemistry
- Aromatic Compounds
- Organometallic Chemistry
- Biotechnology: Milestones towards Sustainability of Human Society
- Mark Your Calendar
- Index for 2005
Articles in the same Issue
- Masthead
- From the Editor
- Contents
- Reflections at the End of a Presidency
- A Wrap-Up of the General Assembly
- Division Roundups
- Thanks to its Enduring Corrosion Resistance, an Indian Historical Artifact’s Appearance Belies its Age
- Where is there Wisdom to be Found in Ancient Materials Chemistry?
- IUPAC–Samsung Education Prize for 2005
- IUPAC-Richter Prize in Medicinal Chemistry
- Standard Atomic Weights Revised
- New CAs Join IUPAC
- IUPAC Poster Prizes Awarded in Denmark
- Fullerene Nomenclature–An Addendum to IUPAC History
- Emerging Issues in Developing Countries
- JCAMP-DX for Electron Magnetic Resonance
- XML-Based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML)
- Critical Evaluation of Stability Constants of Metal Complexes of Complexones for Biomedical and Environmental Applications (IUPAC Technical Report)
- Round Robin Test on the Molecular Characterization of Epoxy Resins by Liquid Chromatography
- Organic Synthesis–PAC Special Topic Issue
- Nomenclature of Inorganic Chemistry – IUPAC Recommendations 2005
- Analogue-Based Drug Discovery
- Measurement of the Thermodynamic Properties of Multiple Phases
- Polymer Chemistry, Reactions and Processes
- The Periodic Table: Into the 21st Century
- Nanotechnology: Science and Application
- Heterocyclic Conference
- Electrical and Related Properties of Organic Solids and Polymers
- Physical Chemistry: Education and Challenges
- Neurotoxic Metals: Lead, Manganese, and Mercury– From Research to Prevention
- Polymers and Organic Chemistry
- Biodiversity and Natural Products
- Green Chemistry
- Aromatic Compounds
- Organometallic Chemistry
- Biotechnology: Milestones towards Sustainability of Human Society
- Mark Your Calendar
- Index for 2005
