Selectivity in Nontargeted Qualitative Analysis

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. In this paper we propose a new definition o...

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Bibliographic Details
Published in:Analytica chimica acta 2024-12, Vol.1332, p.343352, Article 343352
Main Authors: Pomerantsev, A.L., Rodionova, O.Ye
Format: Article
Language:English
Subjects:
Analytical techniques
AUC
Data modeling
Figures of merit
Probabilistic and deterministic methods
ROC
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Summary: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. In this paper we propose a new definition of selectivity in qualitative analysis as well as the way to estimate it numerically. It is shown how selectivity can be used practically to compare analytical objects, measurement techniques, and data modeling methods. [Display omitted] •Similarity in qualitative analysis in focus•New definition given•Implementation and benefits discussed
ISSN:0003-2670
1873-4324
1873-4324
DOI:10.1016/j.aca.2024.343352