Workshop 1: Availability and Reliability of Experimental Data

Workshop 1: “Availability and Reliability of Experimental Data”

Led by:
Ala Bazyleva (National Institute of Standards and Technology, USA; ala.bazyleva@nist.gov) and
John P. O’Connell (University of Virginia, USA; jpo2x@virginia.edu )

All industrial designs (e.g., for development and optimization of chemical, separation, and transport processes) rely heavily on experimental thermophysical and thermochemical property data for pure compounds, mixtures, and materials. The same can be said about verification of theoretical and predictive methods. When users need experimental property data, they immediately face two challenges: (1) how to get the required data and (2) whether the obtained data are reliable. Even if users can initiate experimental research, uncertainties in the results still must be estimated. The workshop will cover these aspects from the perspectives of data producers and data users.
Property data are spread over myriads of sources and publications, and there is no simple way to determine if they even exist. For example, searches for the same data made by different people give very different results. Representative experiences and ideas of how to improve effectiveness and efficiency will be shared.
Methods to evaluate data reliability are summarized in [1]. We plan to consider additional examples and also seek new ideas from the participants during the workshop. When measurements are to be made, building uncertainty budgets and making other accuracy evaluations are most desirable. Existing resources and activities for evaluation, including IUPAC projects [2, 3] will be overviewed.
To be confident in using published results all necessary information must be provided. Basic principles of effective reporting of property measurement results (covering findability, unambiguity, traceability, useability) will be summarized and illustrated with case studies. An overview of this aspect is in [4] and the principles are detailed in [5]. Some statistics based on observations from the literature will be given, the fate and impact of erroneous publications will be discussed, and representative cases will be shown.
During the workshop, the participants will be encouraged to share their experiences and ideas on such topics as: problems of data reporting in the literature, use of property data and effects of erroneous data on their applications; types and reasons of errors; practices to verify published property data; building uncertainty budgets for researchers’ own and literature measurements and evaluations; existing problems and possibilities to improve the situation; opportunities for collaboration.
The workshop will include two group activities: one related to data availability and another related to data assessment. The challenges related to the first activity are presented below, giving the participants a chance to try to solve them in advance before the workshop by any means available to them and subsequently share their experience during the workshop.

References:
[1] Diky, V.; Bazyleva, A.; Paulechka, E.; Magee, J. W.; Martinez, V.; Riccardi, D.; Kroenlein, K., Validation
of thermophysical data for scientific and engineering applications, J. Chem. Thermodyn., 2019, 133, 208-222.
[2] Bazyleva, A.; et al., Recommended Reference Materials for Phase Equilibrium Studies: IUPAC Project No.
2011-037-2-100, https://iupac.org/project/2011-037-2-100
[3] Pinho, S. P.; et al., Assessment of Reliability and Uncertainty of Solubility Data: IUPAC Project No. 2022-
002-2-500, https://iupac.org/project/2022-002-2-500
[4] O'Connell, J. P.; Diky, V.; Bazyleva, A., Report Experimental Data Effectively, Chem. Eng. Progress, 2022,
October, 50-57.
[5] Bazyleva, A., et al., Good Reporting Practice for Thermophysical and Thermochemical Property
Measurements (IUPAC Technical Report), Pure Appl. Chem., 2021, 93 (2), 253–272.

Activity 1: Data availability

General tasks:
a) attempt to find the requested data;
b) if the source(s) is(are) located, assess its(their) availability;
c) if the source(s) is(are) obtained, evaluate the data reporting there.
Challenge 1: Experimental thermal conductivities of pure ethylene glycol at elevated pressures (above 1 bar).
Challenge 2: Experimental densities of pinacol (2,3-dimethyl-2,3-butanediol) at elevated temperatures (above 50ºC).
Challenge 3: Experimental solubility of methyl mercaptan (methanethiol) in sulfolane.
Challenge 4: Experimental viscosity of gaseous silicon tetrachloride (SiCl 4 ).
Challenge 5: Experimental VLE data for the binary mixture of cumene (2-phenylpropane) and its oxidation product α-hydroxycumene (2-hydroxy-2-phenylpropane).
Challenge 6: Experimental enthalpy of formation for 2,2,4,4,6-pentamethylheptane.

Activity 2: Data assessment – “What’s wrong with this picture?”

General tasks:
a) attempt to identify problems for the data shown on a given picture, if any;
b) if any problem is found, describe the approach applied to detect that.
Challenges TO BE GIVEN during the workshop