Selection of calibration set samples in determination of olive oil acidity by partial least squares-attenuated total reflectance-Fourier transform infrared spectroscopy
A chemometric method has been applied for the determination of the free fatty acid (FFA) concentration in commercial olive oil samples of different types an origins by using Fourier transform infrared spectroscopy (FTIR) attenuated total reflectance (ATR) measurements. Different methods for selectin...
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2003
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00032670_v489_n1_p59_Inon http://hdl.handle.net/20.500.12110/paper_00032670_v489_n1_p59_Inon |
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paper:paper_00032670_v489_n1_p59_Inon2023-06-08T14:23:57Z Selection of calibration set samples in determination of olive oil acidity by partial least squares-attenuated total reflectance-Fourier transform infrared spectroscopy ATR Cluster analysis FTIR Oil analysis Partial least squares Training set sample selection Fatty acids Fourier transform infrared spectroscopy Least squares approximations Olive oils Vegetable oils fatty acid olive oil accuracy acidity analytical error article calibration chemometric analysis cluster analysis comparative study concentration (parameters) fatty acid analysis infrared spectroscopy prediction priority journal reflectometry regression analysis A chemometric method has been applied for the determination of the free fatty acid (FFA) concentration in commercial olive oil samples of different types an origins by using Fourier transform infrared spectroscopy (FTIR) attenuated total reflectance (ATR) measurements. Different methods for selecting the training set, including hierarchical cluster analysis, were applied and compared. The prediction capabilities of partial least squares (PLS) multivariate calibration methods, net analyte signal (NAS) preprocessing followed by PLS or classical least squares (CLS) regression method of ATR-FTIR data were evaluated. Several aspects, like spectral range to be considered, different preprocessing alternatives (mean centering, multiplicative scattering correction, standard normal variate (SNV)), together with a critical evaluation of the calibration set were made on using the mean square error of cross-validation and prediction, as control parameters. Using a calibration set of 16 samples the properties of 28 samples were predicted with relative precision of triplicates of 0.017wt.%. The mean difference between predicted and actual values and the standard deviation of mean differences were -0.001 and 0.037wt.%, respectively. The limit of detection (LOD), sensitivity and selectivity of the methodology developed were evaluated in terms of the net analyte signal, being found a limit of detection of 0.072wt.%, a sensitivity value of 0.077 in terms of analytical signal per unit of concentration, being expressed that in wt.%, and a linear relationship (R2=0.9963) between selectivity and FFA concentration (equivalent to 0.24% for a sample containing 1wt.% of FFA). © 2003 Elsevier B.V. All rights reserved. 2003 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00032670_v489_n1_p59_Inon http://hdl.handle.net/20.500.12110/paper_00032670_v489_n1_p59_Inon |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
ATR Cluster analysis FTIR Oil analysis Partial least squares Training set sample selection Fatty acids Fourier transform infrared spectroscopy Least squares approximations Olive oils Vegetable oils fatty acid olive oil accuracy acidity analytical error article calibration chemometric analysis cluster analysis comparative study concentration (parameters) fatty acid analysis infrared spectroscopy prediction priority journal reflectometry regression analysis |
| spellingShingle |
ATR Cluster analysis FTIR Oil analysis Partial least squares Training set sample selection Fatty acids Fourier transform infrared spectroscopy Least squares approximations Olive oils Vegetable oils fatty acid olive oil accuracy acidity analytical error article calibration chemometric analysis cluster analysis comparative study concentration (parameters) fatty acid analysis infrared spectroscopy prediction priority journal reflectometry regression analysis Selection of calibration set samples in determination of olive oil acidity by partial least squares-attenuated total reflectance-Fourier transform infrared spectroscopy |
| topic_facet |
ATR Cluster analysis FTIR Oil analysis Partial least squares Training set sample selection Fatty acids Fourier transform infrared spectroscopy Least squares approximations Olive oils Vegetable oils fatty acid olive oil accuracy acidity analytical error article calibration chemometric analysis cluster analysis comparative study concentration (parameters) fatty acid analysis infrared spectroscopy prediction priority journal reflectometry regression analysis |
| description |
A chemometric method has been applied for the determination of the free fatty acid (FFA) concentration in commercial olive oil samples of different types an origins by using Fourier transform infrared spectroscopy (FTIR) attenuated total reflectance (ATR) measurements. Different methods for selecting the training set, including hierarchical cluster analysis, were applied and compared. The prediction capabilities of partial least squares (PLS) multivariate calibration methods, net analyte signal (NAS) preprocessing followed by PLS or classical least squares (CLS) regression method of ATR-FTIR data were evaluated. Several aspects, like spectral range to be considered, different preprocessing alternatives (mean centering, multiplicative scattering correction, standard normal variate (SNV)), together with a critical evaluation of the calibration set were made on using the mean square error of cross-validation and prediction, as control parameters. Using a calibration set of 16 samples the properties of 28 samples were predicted with relative precision of triplicates of 0.017wt.%. The mean difference between predicted and actual values and the standard deviation of mean differences were -0.001 and 0.037wt.%, respectively. The limit of detection (LOD), sensitivity and selectivity of the methodology developed were evaluated in terms of the net analyte signal, being found a limit of detection of 0.072wt.%, a sensitivity value of 0.077 in terms of analytical signal per unit of concentration, being expressed that in wt.%, and a linear relationship (R2=0.9963) between selectivity and FFA concentration (equivalent to 0.24% for a sample containing 1wt.% of FFA). © 2003 Elsevier B.V. All rights reserved. |
| title |
Selection of calibration set samples in determination of olive oil acidity by partial least squares-attenuated total reflectance-Fourier transform infrared spectroscopy |
| title_short |
Selection of calibration set samples in determination of olive oil acidity by partial least squares-attenuated total reflectance-Fourier transform infrared spectroscopy |
| title_full |
Selection of calibration set samples in determination of olive oil acidity by partial least squares-attenuated total reflectance-Fourier transform infrared spectroscopy |
| title_fullStr |
Selection of calibration set samples in determination of olive oil acidity by partial least squares-attenuated total reflectance-Fourier transform infrared spectroscopy |
| title_full_unstemmed |
Selection of calibration set samples in determination of olive oil acidity by partial least squares-attenuated total reflectance-Fourier transform infrared spectroscopy |
| title_sort |
selection of calibration set samples in determination of olive oil acidity by partial least squares-attenuated total reflectance-fourier transform infrared spectroscopy |
| publishDate |
2003 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00032670_v489_n1_p59_Inon http://hdl.handle.net/20.500.12110/paper_00032670_v489_n1_p59_Inon |
| _version_ |
1768546374883737600 |