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. 2024 Dec 15:1332:343352.
doi: 10.1016/j.aca.2024.343352. Epub 2024 Oct 19.

Selectivity in Nontargeted Qualitative Analysis

A L Pomerantsev  1 , O Ye Rodionova  2
Affiliations

Selectivity in Nontargeted Qualitative Analysis

A L Pomerantsev et al. Anal Chim Acta. .

Abstract

Background: The concept of selectivity is used extensively in analytical chemistry in both quantitative and qualitative analyses. While in the first case, the definition and use of selectivity have been somehow regulated, in the second case it remains a vague concept.

Results: In this paper we propose a new definition of selectivity in qualitative analysis as well as the way to estimate it numerically.

Significance: It is shown how selectivity can be used practically to compare analytical objects, measurement techniques, and data modeling methods.

Keywords: AUC; Analytical techniques; Data modeling; Figures of merit; Probabilistic and deterministic methods; ROC.

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Conflict of interest statement

Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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