Autor según el artículo: Callao, M.P.; Gondim, C.D.S.; Junqueira, R.G.; de Souza, S.V.C.; Ruisánchez, I.

Departamento: Química Analítica i Química Orgànica

Autor/es de la URV: CALLAO LASMARIAS, MARÍA PILAR; Gondim, C.D.S.; Junqueira, R.G.; de Souza, S.V.C.; RUISANCHEZ CAPELASTEGUI, MARÍA ICIAR

Palabras clave: Milk adulteration SIMCA 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%.

Grupo de investigación: Grup de Quimiometria, Qualimetria i Nanosensors

Áreas temáticas: Chemistry Química Química

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

ISSN: 0039-9140

Identificador del autor: 0000-0003-2691-329X ; 0000-0003-0889-6596; n/a; n/a; 0000-0002-7097-3583

Fecha de alta del registro: 2017-03-21

Página final: 30

Volumen de revista: 168

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

DOI del artículo: 10.1016/j.talanta.2016.12.065

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2017

Página inicial: 23

Tipo de publicación: Article Artículo Article