Chemical data evaluation: general considerations and approaches for IUPAC projects and the chemistry community (IUPAC Technical Report)

doi:10.1515/ci-2024-0121

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Chemical data evaluation: general considerations and approaches for IUPAC projects and the chemistry community (IUPAC Technical Report)

Published/Copyright: January 31, 2024

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From the journal Chemistry International Volume 46 Issue 1

David G. Shaw, Ian Bruno, Stuart Chalk, Glenn Hefter, David Brynn Hibbert, Robin A. Hutchinson, M. Clara F. Magalhães, Joseph Magee, Leah R. McEwen, John Rumble, Gregory T. Russell, Earle Waghorne, Thomas Walczyk and Timothy J. Wallington

Pure and Applied Chemistry, 2023

Vol. 95, no. 10, pp. 1107-1120

https://doi.org/10.1515/pac-2022-0802

At the time of writing, more than 204 million characterized chemical substances have been identified in the CAS Registry, one of the world’s largest substance databases in chemistry. Substances are characterized in a variety of ways by measurements that cover dozens of physical or chemical properties. With repeated measurements of the same property by various techniques over space and time, the number of measured property values in the peer-reviewed literature is vast and growing. Reported measurement results, however, may differ in quality, (defined as the “degree to which a set of inherent characteristics of an object fulfills requirements”) and may not agree with one another. Moreover, the experimental information necessary to assess data quality is incomplete or absent in many measurement reports. With many data for a given property to choose from and multiple sources of error in the underlying measurements, which are commonly difficult to identify for non-specialists, chemists and non-chemists alike depend on the critical evaluation of available data by experts for provision of preferred values for practical use.

To give guidance about how to design data evaluation projects, how to evaluate data for quality, and what needs to be considered to make such evaluations reliable and traceable over time, the Interdivisional Subcommittee on Critical Evaluation of Data (ISCED) was instituted in 2018 under the umbrella of IUPAC. This technical report is the first in a projected series providing guidance on the critical evaluation of chemical data for both preparers and users of such data, drawing on decades of experience gained from critical evaluations prepared under IUPAC auspices. In this first report, the general principles of the evaluation of scientific data are defined and best practices and approaches to data evaluation in chemistry are described.

https://iupac.org/project/2018-009-2-500/

Published Online: 2024-01-31

Published in Print: 2024-01-01

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