Multivariate Curve Resolution Methodology Applied to the ATR-FTIR Data for Adulteration Assessment of Virgin Coconut Oil
Abstract
:1. Introduction
2. Results and Discussion
2.1. Comparison among FTIR Spectra of Pure Virgin Coconut Oil and Adulterants
2.2. Adulteration Detection by Multivariate Resolution of Pure and Blended VCO Samples
2.3. Quantitative Evaluation of Coconut Oil Adulterations
3. Materials and Methods
3.1. Virgin Coconut Oil Collection and Sample Arrangement
3.2. FTIR-ATR Spectra Acquisition and Treatment
3.3. Chemometric Method
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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Adulterant | Maize Oil (MO) | Peanut Oil (PO) | Sunflower Oil (SO) |
Absorbance data | |||
N. components | 2 | 2 | 2 |
RMSEP | 3.8237 | 2.4511 | 2.7890 |
R2 | 0.9748 | 0.9914 | 0.9870 |
Rp2 VCO-adulterant | 0.977–0.979 | 0.971–0.929 | 0.915–0.938 |
RE% | 11.9986 | 7.9505 | 8.6965 |
Derivative data | |||
N. components | 2 | 2 | 2 |
RMSEP | 2.6623 | 2.6754 | 1.7925 |
R2 | 0.9877 | 0.9906 | 0.9944 |
Rp2 VCO-adulterant | 0.989–0.988 | 0.956–0.988 | 0.975–0.915 |
RE% | 8.3540 | 8.6780 | 5.5894 |
SNV data | |||
N. components | 2 | 2 | 2 |
RMSEP | 2.7310 | 1.9991 | 3.1079 |
R2 | 0.9879 | 0.9947 | 3.1079 |
Rp2 VCO-adulterant | 0.995–0.987 | 0.991–0.990 | 0.992–0.879 |
RE% | 8.5699 | 6.4843 | 9.6910 |
MSC data | |||
N. components | 2 | 2 | 2 |
RMSEP | 4.4441 | 2.4318 | 2.8090 |
R2 | 0.9652 | 0.9928 | 0.9867 |
Rp2 VCO-adulterant | 0.981–0.880 | 0.987–0.892 | 0.982–0.878 |
RE% | 13.9452 | 7.8878 | 8.7591 |
Variable selection optimization procedure GA + PLS | |||
Adulterant | Maize oil (MO) | Peanut oil (PO) | Sunflower oil (SO) |
Data set | Derivative | SNV | Derivative |
PLS factors in GA | 3 | 3 | 2 |
RMSECV | 1.1747 | 1.1878 | 0.7299 |
R2 | 0.992 | 0.993 | 0.997 |
N. of variables | 426 | 426 | 284 |
Predictive performance of MCR calibration models after variable selection procedure | |||
N. components | 2 | 2 | 2 |
RMSEP | 1.1969 | 1.1937 | 1.4702 |
R2 | 0.9973 | 0.9975 | 0.9962 |
RE% | 3.7557 | 3.8182 | 4.5843 |
Pure Sample Set | Mixture Sample Sets |
---|---|
VCO a brand 1 (VCO1) = 5 samples | VCO adulterated with MO 5–50%, 10 × 3 = 30 samples for each VCO brand = 90 c CMO b samples |
VCO brand 2 (VCO2) = 5 samples | VCO adulterated with PO 5–50%, 30 samples for each VCO brand = 90 CPO samples |
VCO brand 3 (VCO3) = 5 samples | VCO adulterated with SO 5–50%, 30 samples for each VCO brand = 90 CSO samples |
MO a = 5 samples | |
PO a = 5 samples | Total samples: 30 pure oil samples + 270 mixture oil samples = 300 samples |
SO a = 5 samples |
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De Luca, M.; Ioele, G.; Grande, F.; Occhiuzzi, M.A.; Chieffallo, M.; Garofalo, A.; Ragno, G. Multivariate Curve Resolution Methodology Applied to the ATR-FTIR Data for Adulteration Assessment of Virgin Coconut Oil. Molecules 2023, 28, 4661. https://doi.org/10.3390/molecules28124661
De Luca M, Ioele G, Grande F, Occhiuzzi MA, Chieffallo M, Garofalo A, Ragno G. Multivariate Curve Resolution Methodology Applied to the ATR-FTIR Data for Adulteration Assessment of Virgin Coconut Oil. Molecules. 2023; 28(12):4661. https://doi.org/10.3390/molecules28124661
Chicago/Turabian StyleDe Luca, Michele, Giuseppina Ioele, Fedora Grande, Maria Antonietta Occhiuzzi, Martina Chieffallo, Antonio Garofalo, and Gaetano Ragno. 2023. "Multivariate Curve Resolution Methodology Applied to the ATR-FTIR Data for Adulteration Assessment of Virgin Coconut Oil" Molecules 28, no. 12: 4661. https://doi.org/10.3390/molecules28124661