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

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

doi:10.1515/pac-2022-0802

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

Pure Appl Chem. 2023;95(10):10.1515/pac-2022-0802. doi: 10.1515/pac-2022-0802.

Authors

Affiliations

¹ Department of Chemistry and Institute of Marine Science, University of Alaska, Fairbanks 99775-7220, USA.
² Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
³ Department of Chemistry, University of North Florida, Jacksonville, FL 32224 USA.
⁴ Chemistry Department, Murdoch University, Murdoch, WA 6150, Australia.
⁵ School of Chemistry, UNSW Sydney, NSW 2052, Australia.
⁶ Department of Chemical Engineering, Queen's University, Kingston, Ontario K7L 3N6 Canada.
⁷ School of Biological, Earth and Environmental Sciences, UNSW Sydney, Australia; LEAF - Linking Landscape, Environment, Agriculture and Food Research Center, Associated Laboratory TERRA, Instituto Superior de Agronomia, Universidade de Lisboa, Tapada da Ajuda, 1349-017 Lisboa, Portugal.
⁸ National Institute of Standards and Technology, Applied Chemicals and Materials Division, Thermodynamics Research Center, Boulder, CO 80305-3328 USA.
⁹ Physical Sciences Library, Cornell University, Ithaca, NY 14853, USA.
¹⁰ R&R Data Services, Gaithersburg, MD, USA.
¹¹ School of Physical and Chemical Sciences, Private Bag 4800, Christchurch 8140, New Zealand.
¹² School of Chemistry, University College Dublin, Dublin, D04 V1W8, Ireland.
¹³ Department of Chemistry, National University of Singapore, 117543 Singapore.
¹⁴ Research & Advanced Engineering, Ford Motor Company, Dearborn, MI 48121, USA.

Abstract

The International Union of Pure and Applied Chemistry (IUPAC) has a long tradition of supporting the compilation of chemical data and their evaluation through direct projects, nomenclature and terminology work, and partnerships with international scientific bodies, government agencies and other organizations. The IUPAC Interdivisional Subcommittee on Critical Evaluation of Data (ISCED) has been established to provide guidance on issues related to the evaluation of chemical data. In this first report we define the general principles of the evaluation of scientific data and describe best practices and approaches to data evaluation in chemistry.

Keywords: IUPAC; chemical data; critical evaluation; measurement uncertainty; metrology; standard property values.

Grants and funding

9999-NIST/ImNIST/Intramural NIST DOC/United States