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Pure Appl. Chem., 2006, Vol. 78, No. 3, pp. 541-612

http://dx.doi.org/10.1351/pac200678030541

COMMITTEE ON PRINTED AND ELECTRONIC PUBLICATIONS

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

Michael Frenkel1*, Robert D. Chiroco1, Vladimir Diky1, Qian Dong1, Kenneth N. Marsh2, John H. Dymond3, William A. Wakeham4, Stephen E. Stein5, Erich Königsberger6 and Anthony R. H. Goodwin7

1 Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
2 Department of Chemical and Process Engineering, University of Canterbury, Private Bag 4800, Christchurch, New Zealand
3 Chemistry Department, University of Glasgow, Glasgow G12 8QQ, UK
4 School of Engineering Sciences, University of Southampton, Highfield, Southampton SO17 1BJ, UK
5 Physical and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8380, USA
6 School of Engineering Science, Murdoch University, Murdoch, WA 6150, Australia
7 Schlumberger Technology Corporation, 125 Industrial Blvd., Sugar Land, TX 77478, USA

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  • Chirico Robert D., Frenkel Michael, Magee Joseph W., Diky Vladimir, Muzny Chris D., Kazakov Andrei F., Kroenlein Kenneth, Abdulagatov Ilmutdin, Hardin Gary R., Acree William E., Brenneke Joan F., Brown Paul L., Cummings Peter T., de Loos Theo W., Friend Daniel G., Goodwin Anthony R. H., Hansen Lee D., Haynes William M., Koga Nobuyoshi, Mandelis Andreas, Marsh Kenneth N., Mathias Paul M., McCabe Clare, O’Connell John P., Pádua Agilio, Rives Vicente, Schick Christoph, Trusler J. P. Martin, Vyazovkin Sergey, Weir Ron D., Wu Jiangtao: Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support. J. Chem. Eng. Data 2013, 130906083650003. <http://dx.doi.org/10.1021/je400569s>
  • Willis Craig, Greenberg Jane, White Hollie: Analysis and synthesis of metadata goals for scientific data. J Am Soc Inf Sci Tec 2012, 63, 1505. <http://dx.doi.org/10.1002/asi.22683>
  • Chirico Robert D., de Loos Theodoor W., Gmehling Jürgen, Goodwin Anthony R. H., Gupta Sumnesh, Haynes William M., Marsh Kenneth N., Rives Vicente, Olson James D., Spencer Calvin: Guidelines for reporting of phase equilibrium measurements (IUPAC Recommendations 2012). PureAppl Chem 2012, 1. <http://dx.doi.org/10.1351/PAC-REC-11-05-02>
  • Frenkel Michael: Thermophysical and thermochemical properties on-demand for chemical process and product design. Comput Chem Engrg 2011, 35, 393. <http://dx.doi.org/10.1016/j.compchemeng.2010.12.013>
  • Mathias Paul M., Watanasiri Suphat: Some Patterns of Fluid Phase Behavior. J Chem Eng Data 2011, 56, 1658. <http://dx.doi.org/10.1021/je200004s>
  • Goodwin Anthony R. H.: Preface to the Kenneth N. Marsh Festschrift. J. Chem. Eng. Data 2011, 56, 4280. <http://dx.doi.org/10.1021/je200437k>
  • Frenkel Michael, Chirico Robert D., Diky Vladimir, Brown Paul L., Dymond John H., Goldberg Robert N., Goodwin Anthony R. H., Heerklotz Heiko, Königsberger Erich, Ladbury John E.: Extension of ThermoML: The IUPAC standard for thermodynamic data communications (IUPAC Recommendations 2011). PureAppl Chem 2011, 1. <http://dx.doi.org/10.1351/PAC-REC-11-05-01>
  • Bale C.W., Bélisle E., Chartrand P., Decterov S.A., Eriksson G., Hack K., Jung I.-H., Kang Y.-B., Melançon J., Pelton A.D.: FactSage thermochemical software and databases — recent developments. Calphad J 2009, 33, 295. <http://dx.doi.org/10.1016/j.calphad.2008.09.009>
  • Adams Nico, Murray-Rust Peter: Engineering Polymer Informatics: Towards the Computer-Aided Design of Polymers. Macromol Rapid Commun 2008, 29, 615. <http://dx.doi.org/10.1002/marc.200700832>
  • Farrusseng David: High-throughput heterogeneous catalysis. Surf Sci Rep 2008, 63, 487. <http://dx.doi.org/10.1016/j.surfrep.2008.09.001>
  • Frenkel Michael: From molecular insights and chemical technologies to communications and expert systems: A few short thermodynamic stories. K J CHEM THERMODYN 2007, 39, 169. <http://dx.doi.org/10.1016/j.jct.2006.07.029>
  • Sloan D., Kuznetsov F., Lal K., Loewner R., Makogon Y., Moridis G., Ripmeester J., Royer Jean-Jacques, Smith T., Tohidi B.: A Hydrate Database: Vital to the Technical Community. Data Sci J 2007, 6, GH1. <http://dx.doi.org/10.2481/dsj.6.GH1>
  • Smith Tom, Ripmeester John, Sloan Dendy, Uchida Tsutomu: Gas Hydrate Markup Language: Laboratory Data. Data Sci J 2007, 6, GH18. <http://dx.doi.org/10.2481/dsj.6.GH18>