Update on ThermoML
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Kenneth Kroenlein
Kenneth Kroenlein <
kenneth.kroenlein@nist.gov > is Group Leader, Thermodynamics Research Center, National Institute of Standards and Technology, in Broomfield, Colorado, USA.
Abstract
ThermoML is the XML-based IUPAC Standard for Thermodynamic Property Data, first developed as an IUPAC project in 2006, and extended in 2001. [1] At present, ThermoML is being used by a number of process design packages as a data input format, as well as more broadly on the Internet as a data dissemination format. The freely-accessible ThermoML archive maintained by the Thermodynamics Research Center (TRC) is the primary source of these data and has new address https://www.nist.gov/mml/acmd/trc/thermoml-archive. We fully expect this archive to continue to grow as new materials as published.
The most recent development impacting ThermoML is the expansion of TRC’s data collection activities into metal-based systems. Several elements of metals-based systems reporting requirements, around concepts such as phase description and differing expectations for sample characterization, made substantial update of the ThermoML schema necessary. Accordingly, TRC is developing an updated schema, version 5.0, and associated forward and backward conversion software in the context of IUPAC.
Previous recommendations related to ThermoML:
Frenkel, M. et al. XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML)(IUPAC Recommendations 2006). Pure Appl. Chem. 78(3):541-612, 2006, https://doi.org/10.1351/pac200678030541
Frenkel, M. et al. Extension of ThermoML: The IUPAC standard for thermodynamic data communications (IUPAC Recommendations 2011). Pure. Appl. Chem. 2011, 83(10):1937-1969, https://doi.org/10.1351/PAC-REC-11-05-01
Über den Autor / die Autorin
Kenneth Kroenlein <kenneth.kroenlein@nist.gov> is Group Leader, Thermodynamics Research Center, National Institute of Standards and Technology, in Broomfield, Colorado, USA.
©2017 by Walter de Gruyter Berlin/Boston
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Articles in the same Issue
- Masthead - Full issue pdf
- Secretary General’s Column
- Research Data, Big Data, and Chemistry
- Guest Editors' Introduction
- The Rise of Primary Research Data
- Features
- Connecting Chemistry with Global Challenges through Data Standards
- The Future of Chemical Information Is Now
- Are We Nearly There Yet?
- Managing Standards and Critical Evaluation in a World of Big Data
- The IUPAC Gold Book
- Chemical Health and Safety Data Management
- Primary Research Data and Scholarly Communication
- Leveraging the Web
- From Experiments to Knowledge
- Big Data in Chemical Industry
- Supporting Information Review and Data Analysis at Organic Letters
- Update on ThermoML
- Beware the Hype of Digital Publishing
- The Status of the IUPAC InChI Chemical Structure Standard
- IUPAC Wire
- Election of IUPAC Officers and Bureau Members
- IUPAC Announces the Winners of the 2017 IUPAC-Solvay International Award for Young Chemists
- Mark Your Calendar
- Stamps International
- Big Chemistry
