A.4 Data visualisation and parameter estimation

  • Gani, Rafiqul (Project Manager)
  • Harper, Peter Mathias (Project Participant)

Project Details


A computer aided system targeted on the identification of relationships between compound structure/class and properties, maintenance of a validated sets of experimental data and assisting in the development of new group contribution methods is under development. The software, called DATA, is currently able to:
Show single component properties, and allow the user to add data to an existing database or to create a new database.
Show properties for a subset of compounds (chosen by the user), with tabular presentation and with graphical presentation.
Show mixture properties (tabular presentation and graphical presentation). Currently, the available mixture properties are infinite dilution activity coefficients and VLE-data.
A small database, containing carefully screened and selected experimental data, is part of the DATA software. Since all model development activities require parameter estimation, another project in this section deals with the development of general parameter estimation software that will be used in all model development work. The future plans in this area is to add more properties (pure component and mixture) and integrate DATA to a parameter estimation program so that new property estimation method can be developed as well as existing model parameters can be re-estimated with new data or with selected sub-sets of data.
Effective start/end date01/05/1997 → …


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