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Updated: Aug 22, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
New advances in method validation and measurement uncertainty aimed at improving the quality of chemical data
Max Feinberg1, Bruno Boulanger, Walthère Dewé
1Institut National de la Recherche Agronomique, 16 rue Claude Bernard, 75231, Paris cedex 05, France. feinberg@inapg.inra.fr
Abstract:
The implementation of quality systems in analytical laboratories has now, in general, been achieved. While this requirement significantly modified the way that the laboratories were run, it has also improved the quality of the results. The key idea is to use analytical procedures which produce results that fulfil the users' needs and actually help when making decisions. This paper presents the implications of quality systems on the conception and development of an analytical procedure. It introduces the concept of the lifecycle of a method as a model that can be used to organize the selection, development, validation and routine application of a method. It underlines the importance of method validation, and presents a recent approach based on the accuracy profile to illustrate how validation must be fully integrated into the basic design of the method. Thanks to the beta-expectation tolerance interval introduced by Mee (Technometrics (1984) 26(3):251-253), it is possible to unambiguously demonstrate the fitness for purpose of a new method. Remembering that it is also a requirement for accredited laboratories to express the measurement uncertainty, the authors show that uncertainty can be easily related to the trueness and precision of the data collected when building the method accuracy profile.
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Data Validation
Key parameters for method validation include:
Uncertainty: Overview
Uncertainty in Measurement: Accuracy and Precision
Propagation of Uncertainty from Systematic Error
Random and Systematic Errors
Accuracy and Precision