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      ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept.

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          Abstract

          The first full-scale software implementation of the dynamic data evaluation concept {ThermoData Engine (TDE)} is described for thermophysical property data. This concept requires the development of large electronic databases capable of storing essentially all experimental data known to date with detailed descriptions of relevant metadata and uncertainties. The combination of these electronic databases with expert-system software, designed to automatically generate recommended data based on available experimental data, leads to the ability to produce critically evaluated data dynamically or 'to order'. Six major design tasks are described with emphasis on the software architecture for automated critical evaluation including dynamic selection and application of prediction methods and enforcement of thermodynamic consistency. The direction of future enhancements is discussed.

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          Author and article information

          Journal
          J Chem Inf Model
          Journal of chemical information and modeling
          American Chemical Society (ACS)
          1549-9596
          1549-9596
          July 28 2005
          : 45
          : 4
          Affiliations
          [1 ] Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3328, USA. frenkel@boulder.nist.gov
          Article
          10.1021/ci050067b
          16045275
          8d52f6ed-b48e-4cc4-b68e-60b2a150804d
          History

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