Articles producció científica> Química Analítica i Química Orgànica

Determining performance parameters in qualitative multivariate methods using probability of detection (POD) curves. Case study: Two common milk adulterants

  • Datos identificativos

    Identificador: PC:2645
    Autores:
    Callao, M.P.Gondim, C.D.S.Junqueira, R.G.de Souza, S.V.C.Ruisánchez, I.
    Resumen:
    DOI: 10.1016/j.talanta.2016.12.065 URL: http://www.sciencedirect.com/science/article/pii/S0039914016310128 Filiació URV: SI Memòria
  • Otros:

    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
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    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
  • Palabras clave:

    Anàlisi multivariable
    Llet -- Adulteració i inspecció
    Milk adulteration
    SIMCA
    Method validation
    Chemistry
    Química
    Química
    0039-9140
  • Documentos:

  • Cerca a google

    Search to google scholar