Project Details Development of a metadata schema for critically evaluated solubility measurement data

Project No.:
Start Date:
27 July 2020
End Date:


The IUPAC Solubility Data Series is a 104-volume series of critically evaluated solubility data. As a part of an effort to digitize this important IUPAC asset, this project will evaluate the structure of the information need to accurately represent the reports of data within the volumes (compilations) of the SDS in addition to the data provided in the critical reports (evaluations) of said data. The project will develop a metadata schema that appropriately (i.e. from a detailed scientific basis) represents the knowledge described in both the compilations and evaluations. This work will be written up as a technical report in Pure and Applied Chemistry, as an exemplar for how to organize and structure metadata for critically evaluated data.


The IUPAC Solubility Data Series (SDS) is an important asset of the IUPAC. Originally conceived as a series of printed volumes, the SDS transitioned to the Journal of Chemical and Physical Reference data in 1998. Today, the publication of critically evaluated solubility data is more appropriately disseminated in digital form and this project is a critical step to enabling accurate exchange in the global digital arena. Given the work by NIST to digitize some the SDS volumes in the late 1990’s ( and the more recent work by the task group chair, reimagine the NIST data as a modern RESTful website (Chalk, S. J. (2015). Leveraging Web 2.0 technologies to add value to the IUPAC Solubility Data Series: development of a REST style website and application programming interface (API), PAC 87(11-12), 1127-1137;, there is now significant interest in the digitization of the SDS to create an important IUPAC Digital Asset and leverage the significant amount of time and effort invested by the members of the IUPAC Subcommittee on Solubility and Equilibrium Data (SSED).

This project therefore will focus on the development of metadata schema for accurate capture and representation of solubility data reported in the SDS volumes, both in terms of the curated literature values (SDS compilations) and the subsequent critical evaluation of systems with sufficient reported values (SDS evaluations). Understanding the needs for the accurate reporting of critically evaluated data will inform the development of general guidance on reporting of experimental data.

This project the task group will start from the current metadata schema created by the task group chair through a project with NIST to reimagine the publication of the data via a REST style website. This schema is focused on the organization and representation of the curated data (SDS compilations) and does not address the critical evaluations (SDS evaluations), however this schema will allow the task group to quickly get up to speed with the project goal and should enable rapid development of a schema for the critical evaluations. The work of this task group will be disseminated in a technical report in Pure and Applied Chemistry and as a reference document for the two schemas to be used by the SSED. This work will flow into the work of the Interdivisional Subcommittee on Critically Evaluated Data (ISCED) and potentially other critical evaluation activities in IUPAC.


Project announcement published in Chemistry International, vol. 43, no. 1, 2021, pp. 35-35.

Page last updated 22 Jan 2021