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

  • Identification data

    Identifier: imarina:5130875
    Authors:
    Gondim, Carina de SouzaJunqueira, Roberto GoncalvesCarvalho de Souza, Scheilla VitorinoPilar Callao, MRuisanchez, Itziar
    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%.
  • Others:

    Author, as appears in the article.: Gondim, Carina de Souza; Junqueira, Roberto Goncalves; Carvalho de Souza, Scheilla Vitorino; Pilar Callao, M; Ruisanchez, Itziar
    Department: Química Analítica i Química Orgànica
    URV's Author/s: Callao Lasmarias, María Pilar / Ruisánchez Capelastegui, María Iciar
    Keywords: Spectrophotometry, infrared Simca Pod curves Performance parameters Multivariate qualitative analysis Milk adulteration Milk Method validation Hydrogen peroxide Formaldehyde Food contamination Cattle Animals pod curves performance parameters multivariate qualitative analysis milk adulteration 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%.
    Thematic Areas: 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
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0039-9140
    Author's mail: mariapilar.callao@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/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/
    Papper original source: Talanta. 168 23-30
    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
    Article's DOI: 10.1016/j.talanta.2016.12.065
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2017
    Publication Type: Journal Publications
  • Keywords:

    Analytical Chemistry,Biochemistry,Chemistry (Miscellaneous),Chemistry, Analytical,Spectroscopy
    Spectrophotometry, infrared
    Simca
    Pod curves
    Performance parameters
    Multivariate qualitative analysis
    Milk adulteration
    Milk
    Method validation
    Hydrogen peroxide
    Formaldehyde
    Food contamination
    Cattle
    Animals
    pod curves
    performance parameters
    multivariate qualitative analysis
    milk adulteration
    method validation
    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
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