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IUPAC/CITAC Guide: Evaluation of risks of false decisions in conformity assessment of a substance or material with a mass balance constraint (IUPAC Technical Report)

Published/Copyright: January 31, 2024
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Chemistry International
From the journal Chemistry International Volume 46 Issue 1

Francesca R. Pennecchi, Ilya Kuselman and D. Brynn Hibbert

Pure and Applied Chemistry, 2023

Vol. 95, no. 12, pp. 1217-1254

https://doi.org/10.1515/pac-2022-0801

A Bayesian multivariate approach to the evaluation of risks of false decisions on conformity of chemical composition of a substance or material due to measurement uncertainty is adapted to cases for which the composition is subject to a mass balance constraint. The constraint means that sum of the actual (“true”) values of the composition component contents under conformity assessment is equal to 1 (or 100 %) or another positive value less than 1 (less than 100 %). As a consequence, the actual values of the component contents are intrinsically correlated. Corresponding measured values of the component contents are correlated also. Any correlation can influence evaluation of risks of false decisions in conformity assessment of the substance or material chemical composition. A technique for appropriate evaluation of the relevant risks, including evaluation of the conformance probability of a subject or material composition, is discussed for different scenarios of the data modeling, taking into account all observed correlations. A Monte Carlo method is applied in the R programming language for the necessary calculations. Examples of evaluation of the risks are provided for conformity assessment of chemical composition of a platinum-rhodium alloy, pure potassium trioxidoiodate, a sausage, and synthetic air.

https://iupac.org/project/2019-012-1-500/

Published Online: 2024-01-31
Published in Print: 2024-01-01

© 2024 IUPAC & De Gruyter

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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https://doi.org/10.1515/ci-2024-0124
Creative Commons
BY-NC-ND 4.0

Articles in the same Issue

  1. Masthead - Full issue pdf
  2. Officer’s Column
  3. The Common Language of Chemistry
  4. Features
  5. Global Partnerships Provide a Path to Sustainability
  6. Current Hybrid Perspective towards Open Science Paradigm
  7. Reimagining the future of peer review
  8. Chemistry Digital Standards: Tools for an increasingly digital research culture
  9. IUPAC Wire
  10. Janusz Pawliszyn and Xin Yan were presented with the 2023 Awards in Analytical Chemistry
  11. Franzosini Award to Yongheum Jo
  12. ISC’s Unlocking Science series wins Digital Communications Award
  13. Richard Hartshorn elected CODATA Vice President
  14. The IUPAC Periodic Table Challenge Now Available in Nine Languages
  15. Polymer Competition
  16. The Top Ten Emerging Technologies in Chemistry – Call for Proposals For 2024
  17. Solvay International Award for Young Chemists—Call for applicants
  18. Recognising Excellence in Chemistry Education: CCE 2024 Awards Announcement
  19. Grand Prix de la Fondation de la Maison de la Chimie
  20. 2024-2025 IUPAC Officers and Boards Members
  21. Project Place
  22. Greenness of official sample preparation standard methods
  23. The Gender Gap in Chemistry – Building on the ISC Gender Gap Project
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