Global Information Systems in Science: Application to the Field of Thermodynamics^,,

Abstract

Global Information Systems can be defined as information systems designed to collect, process, integrate, evaluate, and communicate the entire "body of knowledge" pertaining to a field and to support any application requiring this knowledge in an "on-demand" mode with definitive information quality assessments. Recent advances in computer hardware technology, development of relational data management systems capable of reliably supporting storage of enormous amounts of information pertaining to specific areas of science, new interoperable means of standardizing data communications based on the Extensible Markup Language (XML) ontologies, new generation software expert systems, and secure online networks have created unprecedented opportunities for defining and implementing a new paradigm of Global Information Systems in Science. Global Information Systems have a profound impact on the scientific discovery process, industrial development, and knowledge communication. Within the last 10 years, one of the first Global Information Systems in Science has been developed for the field of Thermodynamics (ThermoGlobe) at the Thermodynamics Research Center (TRC) of the U.S. National Institute of Standards and Technology (NIST). The components of this system include software tools for mass-scale data capture (Guided Data Capture Software), a comprehensive data storage facility (SOURCE Data Archival System), the NIST/TRC Data Entry Facility, a data communication standard (ThermoML -IUPAC standard for thermodynamic data communications), data "reader" software (ThermoML opener into Microsoft Excel), expert system software (NIST ThermoData Engine), and a Web communication portal (NIST Web-Oracle data dissemination channel). The role and principle structure of all the components are discussed in this article, with emphasis on the profound impact of the ThermoGlobe implementation on various areas of research and engineering including, but not limited to, efficiency of information delivery, journal publication quality, and chemical process design.

Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support

“…Features of GDC have been described multiple times in the literature. 26,27,36 The second key tool in this process, the NIST ThermoData Engine (TDE), is expert software that implements the concept of dynamic data evaluation. 37 This concept requires a large electronic database that stores essentially all related experimental data with complete metadata and uncertainty estimates.…”

“…ThermoML Opener has also been described in the literature. 36 While this second implementation of the NIST-Journal cooperation was successful in catching problems with manuscripts early in the review process, several deficiencies became apparent in practice. The largest problem involved the very large effort necessary to get poor manuscripts to even the initial peerreview stage.…”

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design

“…19,20 It is also a core component in implementation of the concept of Global Information Systems in Science with application to the field of thermodynamics. 21 Other recent additions include a vapor−liquid equilibrium (VLE) data modeling test that complements consistency tests implemented previously for low-pressure/subcritical VLE data, 15,22 as well as addition of the NIST-KT-UNIFAC prediction method 23 for VLE data, which was developed based on data quality factors (i.e., data set weighting factors) described previously 22 and automatic decomposition of molecular structures into KT-UNIFAC groups and subgroups. 24 The present article describes extension of TDE (version 7, released in 2012) 25 for evaluation of properties of material streams (defined as a mixture with any number of components and specified overall composition).…”

Extension of ThermoML: The IUPAC Standard for Thermodynamic Data Communications (IUPAC Recommendations 2011)

“…The challenges related to the establishment of robust communication channels are numerous and are associated primarily with the necessity to assure compliance with the myriad of existing and to be developed algorithmic languages, operating systems, and computational platforms. In addition, communication of thermophysical and thermochemical property data is further complicated by the nature of their metadata infrastructure, which includes more than 100 interrelated properties with associated variables, constraints, phases, and measures of uncertainty [1][2][3][4]. The combination of these challenges has made standardization of thermophysical and thermochemical property data communications an insurmountable task for many years in spite of a number of projects initiated between 1985 and 2000 to accomplish this goal [5][6][7][8].…”

“…ThermoML was also a key component in the implementation of the concepts of Global Information Systems in Science (GISS) in application to the field of thermodynamics [2] and chemical process and product design on-demand [4].…”