Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Pure and Applied Chemistry

The Scientific Journal of IUPAC

Ed. by Burrows, Hugh / Stohner, Jürgen


IMPACT FACTOR 2018: 2.350
5-year IMPACT FACTOR: 4.037

CiteScore 2018: 4.66

SCImago Journal Rank (SJR) 2018: 1.240
Source Normalized Impact per Paper (SNIP) 2018: 1.826

Online
ISSN
1365-3075
See all formats and pricing
More options …
Volume 78, Issue 3

Issues

XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)

Michael Frenkel
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Robert D. Chiroco
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Vladimir Diky
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Qian Dong
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Kenneth N. Marsh
  • Corresponding author
  • Department of Chemical and Process Engineering, University of Canterbury, Private Bag 4800, Christchurch, New Zealand
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ John H. Dymond / William A. Wakeham
  • Corresponding author
  • School of Engineering Sciences, University of Southampton, Highfield, Southampton SO17 1BJ, UK
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Stephen E. Stein
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8380, USA
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Erich Königsberger
  • Corresponding author
  • School of Engineering Science, Murdoch University, Murdoch, WA 6150, Australia
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Anthony R. H. Goodwin
  • Corresponding author
  • Schlumberger Technology Corporation, 125 Industrial Blvd., Sugar Land, TX 77478, USA
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2009-01-01 | DOI: https://doi.org/10.1351/pac200678030541

ThermoML is an Extensible Markup Language (XML)-based new 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.

Keywords: communications; data; exchange; IUPAC Committee on Printed and Electronic Publications; recommendations; schema; storage; thermodynamics; ThermoML; XML

Project Year: 2002, Project Code: 2002-055-3-024

About the article

Published Online: 2009-01-01

Published in Print: 2006-01-01


Citation Information: Pure and Applied Chemistry, Volume 78, Issue 3, Pages 541–612, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: https://doi.org/10.1351/pac200678030541.

Export Citation

© 2013 Walter de Gruyter GmbH, Berlin/Boston.Get Permission

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

[1]
Michael Frenkel, Robert D. Chiroco, Vladimir Diky, Qian Dong, Kenneth N. Marsh, John H. Dymond, William A. Wakeham, Stephen E. Stein, Erich Königsberger, and Anthony R. H. Goodwin
Pure and Applied Chemistry, 2006, Volume 78, Number 3, Page 541
[2]
Guilherme Duarte Ramos Matos, Gaetano Calabrò, and David L. Mobley
Journal of Chemical Theory and Computation, 2019, Volume 15, Number 5, Page 3066
[3]
M. Frenkel, R. D. Chirico, V. Diky, C. Muzny, Q. Dong, K. N. Marsh, J. H. Dymond, W. A. Wakeham, S. E. Stein, E. Königsberger, A. R. H. Goodwin, J. W. Magee, M. Thijssen, W. M. Haynes, S. Watanasiri, M. Satyro, M. Schmidt, A. I. Johns, and G. R. Hardin
Journal of Chemical Information and Modeling, 2006, Volume 46, Number 6, Page 2487
[4]
Vladimir Diky, Chris D. Muzny, Eric W. Lemmon, Robert D. Chirico, and Michael Frenkel
Journal of Chemical Information and Modeling, 2007, Volume 47, Number 4, Page 1713
[5]
Vladimir Diky, Robert D. Chirico, Andrei F. Kazakov, Chris D. Muzny, and Michael Frenkel
Journal of Chemical Information and Modeling, 2009, Volume 49, Number 2, Page 503
[6]
Vladimir Diky, Robert D. Chirico, Andrei F. Kazakov, Chris D. Muzny, and Michael Frenkel
Journal of Chemical Information and Modeling, 2009, Volume 49, Number 12, Page 2883
[8]
A. O. Erkimbaev, V. Yu. Zitserman, G. A. Kobzev, and A. V. Kosinov
Automatic Documentation and Mathematical Linguistics, 2018, Volume 52, Number 5, Page 257
[9]
G V Belov, S A Dyachkov, P R Levashov, I V Lomonosov, D V Minakov, I V Morozov, M A Sineva, and V N Smirnov
Journal of Physics: Conference Series, 2018, Volume 946, Page 012120
[10]
Kyle A. Beauchamp, Julie M. Behr, Ariën S. Rustenburg, Christopher I. Bayly, Kenneth Kroenlein, and John D. Chodera
The Journal of Physical Chemistry B, 2015, Volume 119, Number 40, Page 12912
[11]
Talapady N. Bhat, Laura M. Bartolo, Ursula R. Kattner, Carelyn E. Campbell, and John T. Elliott
JOM, 2015, Volume 67, Number 8, Page 1866
[13]
Michael Frenkel
The Journal of Chemical Thermodynamics, 2015, Volume 84, Page 18
[14]
Robert D. Chirico, Michael Frenkel, Joseph W. Magee, Vladimir Diky, Chris D. Muzny, Andrei F. Kazakov, Kenneth Kroenlein, Ilmutdin Abdulagatov, Gary R. Hardin, William E. Acree, Joan F. Brenneke, Paul L. Brown, Peter T. Cummings, Theo W. de Loos, Daniel G. Friend, Anthony R. H. Goodwin, Lee D. Hansen, William M. Haynes, Nobuyoshi Koga, Andreas Mandelis, Kenneth N. Marsh, Paul M. Mathias, Clare McCabe, John P. O’Connell, Agilio Pádua, Vicente Rives, Christoph Schick, J. P. Martin Trusler, Sergey Vyazovkin, Ron D. Weir, and Jiangtao Wu
Journal of Chemical & Engineering Data, 2013, Volume 58, Number 10, Page 2699
[15]
Craig Willis, Jane Greenberg, and Hollie White
Journal of the American Society for Information Science and Technology, 2012, Volume 63, Number 8, Page 1505
[16]
Anthony R. H. Goodwin
Journal of Chemical & Engineering Data, 2011, Volume 56, Number 12, Page 4280
[17]
Michael Frenkel
Computers & Chemical Engineering, 2011, Volume 35, Number 3, Page 393
[18]
C.W. Bale, E. Bélisle, P. Chartrand, S.A. Decterov, G. Eriksson, K. Hack, I.-H. Jung, Y.-B. Kang, J. Melançon, A.D. Pelton, C. Robelin, and S. Petersen
Calphad, 2009, Volume 33, Number 2, Page 295
[19]
[20]
Paul M. Mathias and Suphat Watanasiri
Journal of Chemical & Engineering Data, 2011, Volume 56, Number 4, Page 1658
[21]
David Farrusseng
Surface Science Reports, 2008, Volume 63, Number 11, Page 487
[22]
Nico Adams and Peter Murray-Rust
Macromolecular Rapid Communications, 2008, Volume 29, Number 8, Page 615
[23]
Tom Smith, John Ripmeester, Dendy Sloan, and Tsutomu Uchida
Data Science Journal, 2007, Volume 6, Page GH18
[24]
D. Sloan, F. Kuznetsov, K. Lal, R. Loewner, Y. Makogon, G. Moridis, J. Ripmeester, Jean-Jacques Royer, T. Smith, B. Tohidi, T. Uchida, J. Wang, W. Wang, and Y. Xiao
Data Science Journal, 2007, Volume 6, Page GH1

Comments (0)

Please log in or register to comment.
Log in