Author, as appears in the article.: Ruisanchez, Itziar; Rovira, Gloria; Callao, M Pilar
Department: Química Analítica i Química Orgànica
URV's Author/s: Callao Lasmarias, María Pilar / Rovira Garrido, Glòria / Ruisánchez Capelastegui, María Iciar
Keywords: Sunflower oil Semi-quantitative performance parameters Pls-da Performance characteristic curve Olive oil adulteration Olive oil Multivariate screening Midinfrared spectroscopy Least-squares analysis Food contamination Discriminant analysis validation semi-quantitative performance parameters pls-da performance characteristic curve performance multivariate screening
Abstract: This paper proposes a strategy to assess the performance of a multivariate screening method for semi-quantitative purposes. The adulteration of olive oil with sunflower oil was considered as a case study using fluorescence spectroscopy and two-class Partial Least Squares Discriminant Analysis (PLS-DA). Building the proper screening methodology based on two-class multivariate classification model involve setting the cut-off value for the adulterated class (class 2). So, four classification models were established for four levels of adulterant (cut-off). Model validation involved calculating the main quality parameters (sensitivity, specificity and efficiency) and three additional semi-quantitative parameters (limit of detection, detection capability and unreliability region). The probability of successfully recognizing non-adulterated samples as such was set by the main performance parameters of the two-class model. However, the probability of successfully recognizing adulterated samples as such was more accurately extracted from the performance characteristic curves (PCC) curves instead of just from the sensitivity of the adulterated class. The main performance parameters of the PLS-DA models increased as the cut-off level increased although after a particular value the increase was less pronounced. As an example, when the cut-off was changed from 5% to 20%, sensitivity changed from 70 to 93%, specificity changed from 87 to 97%, and efficiency changed from 78 to 95%. The same can be stated for the semi-quantitative parameter's decision limit and detection capability, which moved from 0 to 1.6 and from 17.7 to 21.6 (% of adulterant), respectively.
Thematic Areas: Spectroscopy Química Odontología Medicina ii Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Geociências General medicine Farmacia Environmental chemistry Engenharias iv Engenharias iii Engenharias ii Enfermagem Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, analytical Biotecnología Biodiversidade Biochemistry Astronomia / física Analytical chemistry
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: mariapilar.callao@urv.cat gloria.rovira@urv.cat itziar.ruisanchez@urv.cat
Author identifier: 0000-0003-2691-329X 0000-0002-7097-3583
Record's date: 2024-10-12
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://www.sciencedirect.com/science/article/pii/S0003267022003567
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Analytica Chimica Acta. 1206 339785-
APA: Ruisanchez, Itziar; Rovira, Gloria; Callao, M Pilar (2022). Multivariate qualitative methodology for semi-quantitative information. A case study: Adulteration of olive oil with sunflower oil. Analytica Chimica Acta, 1206(), 339785-. DOI: 10.1016/j.aca.2022.339785
Article's DOI: 10.1016/j.aca.2022.339785
Entity: Universitat Rovira i Virgili
Journal publication year: 2022
Publication Type: Journal Publications