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Determining performance parameters in qualitative multivariate methods using probability of detection (POD) curves.
Carina de Souza Gondim1, Roberto Gonçalves Junqueira2, Scheilla Vitorino Carvalho de Souza2
1Department of Food Science, Faculty of Pharmacy (FAFAR), Federal University of Minas Gerais (UFMG), Av. Antônio Carlos, 6627, Campus da UFMG, Pampulha, 31270-010 Belo Horizonte, MG, Brazil; CAPES Foundation, Ministry of Education of Brazil, 70040-020 Brasília, DF, Brazil; Chemometrics, Qualimetric and Nanosensors Group, Department of Analytical and Organic Chemistry, Rovira i Virgili University, Marcel·lí Domingo s/n, 43007 Tarragona, Spain.
This study introduces a method for evaluating milk adulteration using mid-infrared spectroscopy and SIMCA. The developed technique accurately detects hydrogen peroxide and formaldehyde, ensuring milk safety.
Area of Science:
- Analytical Chemistry
- Food Science
- Spectroscopy
Background:
- Milk adulteration poses a significant threat to public health and the economy.
- Accurate and reliable detection methods are crucial for ensuring milk quality and safety.
Purpose of the Study:
- To develop and validate a strategy for determining performance parameters of multivariate qualitative methods.
- To apply these methods for detecting hydrogen peroxide and formaldehyde adulteration in milk using mid-infrared spectroscopy and SIMCA.
Main Methods:
- Development of multivariate classification models using mid-infrared (MIR) spectroscopy.
- Application of the Soft Independent Modelling of Class Analogy (SIMCA) technique for sample classification.
- Evaluation of performance parameters including sensitivity, specificity, and inconclusive ratios.
- Establishment of Probability of Detection (POD) curves to assess concentration-dependent performance.
Main Results:
- Satisfactory sensitivity and specificity were achieved for detecting both unadulterated and adulterated milk samples.
- Inconclusive detection ratios were 12% for hydrogen peroxide and 21% for formaldehyde.
- POD curves allowed estimation of decision limits, detection capabilities, and unreliability regions, including limits considering inconclusive outputs.
- The method demonstrated reliable detection within specific concentration ranges for both adulterants.
Conclusions:
- The proposed strategy effectively determines performance parameters for qualitative methods.
- MIR spectroscopy coupled with SIMCA provides a robust approach for detecting common milk adulterants.
- The study establishes critical concentration limits for reliable detection and quantification of adulterants in milk.