Autor según el artículo: Gondim, Carina de Souza; Junqueira, Roberto Goncalves; Carvalho de Souza, Scheilla Vitorino; Pilar Callao, M.; Ruisanchez, Itziar;

Departamento: Química Analítica i Química Orgànica

Autor/es de la URV: Callao Lasmarias, María Pilar / Ruisanchez Capelastegui, María Iciar

Palabras clave: Simca Pod curves Performance parameters Multivariate qualitative analysis Milk adulteration Method validation pod curves performance parameters multivariate qualitative analysis milk adulteration method validation

Resumen: A strategy for determining performance parameters of two¿class multivariate qualitative methods was proposed. As case study, multivariate classification methods based on mid-infrared (MIR) spectroscopy coupled with the soft independent modelling of class analogy (SIMCA) technique for detection of hydrogen peroxide and formaldehyde in milk were developed. From the outputs (positive/negative/inconclusive) of the samples, which were unadulterated and adulterated at target value, the main performance parameters were obtained. Sensitivity and specificity values for the unadulterated and adulterated classes were satisfactory. Inconclusive ratios 12% and 21%, respectively, for hydrogen peroxide and formaldehyde were obtained. To evaluate the performance parameters related to concentration, Probability of Detection (POD) curves were established, estimating the decision limit, the capacity of detection and the unreliability region. When inconclusive outputs were obtained, two additional concentration limits were defined: the decision limit with inconclusive outputs and the detection capability with inconclusive outputs. The POD curves showed that for concentrations below 3.7 g L¿1 of hydrogen peroxide and close to zero of formaldehyde, the chance of giving a positive output (adulterated sample) was lower than 5%. For concentrations at or above 11.3 g L¿1 of hydrogen peroxide and 10 mg L¿1 of formaldehyde, the probability of giving a negative output was also lower than 5%.

Áreas temáticas: Zootecnia / recursos pesqueiros Spectroscopy Saúde coletiva Química Nutrição Medicina veterinaria Medicina iii Medicina ii Medicina i Materiais Interdisciplinar Geociências General medicine General chemistry Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Engenharias i Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Chemistry, analytical Chemistry (miscellaneous) Biotecnología Biodiversidade Biochemistry Astronomia / física Analytical chemistry Administração pública e de empresas, ciências contábeis e turismo

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 0039-9140

Direcció de correo del autor: itziar.ruisanchez@urv.cat mariapilar.callao@urv.cat

Identificador del autor: 0000-0002-7097-3583 0000-0003-2691-329X

Fecha de alta del registro: 2023-02-18

Versión del articulo depositado: info:eu-repo/semantics/submittedVersion

Enlace a la fuente original: https://www.sciencedirect.com/science/article/abs/pii/S0039914016310128?via%3Dihub

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Talanta. 168 23-30

Referencia de l'ítem segons les normes APA: Gondim, Carina de Souza; Junqueira, Roberto Goncalves; Carvalho de Souza, Scheilla Vitorino; Pilar Callao, M.; Ruisanchez, Itziar; (2017). Determining performance parameters in qualitative multivariate methods using probability of detection (POD) curves. Case study: Two common milk adulterants. Talanta, 168(), 23-30. DOI: 10.1016/j.talanta.2016.12.065

DOI del artículo: 10.1016/j.talanta.2016.12.065

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2017

Tipo de publicación: Journal Publications