Author, as appears in the article.: Callao, M.P.; Gondim, C.D.S.; Junqueira, R.G.; de Souza, S.V.C.; Ruisánchez, I.
Department: Química Analítica i Química Orgànica
URV's Author/s: CALLAO LASMARIAS, MARÍA PILAR; Gondim, C.D.S.; Junqueira, R.G.; de Souza, S.V.C.; RUISANCHEZ CAPELASTEGUI, MARÍA ICIAR
Keywords: Milk adulteration SIMCA Method validation
Abstract: 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%.
Research group: Grup de Quimiometria, Qualimetria i Nanosensors
Thematic Areas: Chemistry Química Química
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 0039-9140
Author identifier: 0000-0003-2691-329X ; 0000-0003-0889-6596; n/a; n/a; 0000-0002-7097-3583
Record's date: 2017-03-21
Last page: 30
Journal volume: 168
Papper version: info:eu-repo/semantics/submittedVersion
Link to the original source: https://www.sciencedirect.com/science/article/abs/pii/S0039914016310128?via%3Dihub
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1016/j.talanta.2016.12.065
Entity: Universitat Rovira i Virgili
Journal publication year: 2017
First page: 23
Publication Type: Article Artículo Article
Repositori URV