Investigation of Seasonal Variation in Fatty Acid and Mineral Concentrations of Pecorino Romano PDO Cheese: Imputation of Missing Values for Enhanced Classification and Metabolic Profile Reconstruction
Abstract
:1. Introduction
2. Materials and Methods
2.1. Analytical Methods
2.1.1. Cheese Composition and Nitrogen Fractions
2.1.2. Fatty Acid Methyl Ester Analysis
2.1.3. Elemental Analysis
2.2. Chemometric Techniques
2.3. Models’ Validation
- Step 1. Creation of the calibration set. The set is created by randomly selecting approximately 85% of the available complete samples. Further partial samples are added to the calibration set to constitute approximately 15 to 35% of the total calibration set.
- Step 2. Validation set construction. The remaining complete samples from step 1 are included for model cross-validation. Additional partial samples are included in the validation set, constituting approximately 30% to 65% of the total validation set. These samples are exclusively used for external validation, meaning that they are not replaced in the calibration set.
- Step 3. Calibrate the models. The entire calibration dataset is utilized to tune the PPCA and PLS-DA models.
- Step 4. Calculate the percentage of correctly classified samples (%CC). The PPCA and PLS-DA models are tested in reference to the validation samples, and their performance is assessed by determining their classification accuracy.
3. Results and Discussion
3.1. Pecorino Romano PDO Cheese Macro Composition Analysis
3.2. Multivariate Statistical Analysis on % FAME and Mineral Profiles
3.3. PPCA Loading Analysis
3.4. Missing Data Reconstruction
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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January | April | June | ||||
---|---|---|---|---|---|---|
Number of Complete Samples | Number of Partial Samples | Number of Complete Samples | Number of Partial Samples | Number of Complete Samples | Number of Partial Samples | |
Calibration set | 10 | 2 | 10 | 2 | 8 | 4 |
Validation set | 2 a | 1 b | 2 a | 1 b | 1 a | 2 b |
Total | 12 | 3 | 12 | 3 | 9 | 6 |
Parameter | January | April | June |
---|---|---|---|
pH | 5.07 ± 0.12 a,b | 5.10 ± 0.12 a | 5.01 ± 0.14 b |
Moisture (w/w %) | 31.86 ± 1.43 a | 31.51 ± 0.97 a | 31.57 ± 1.05 a |
Fat/Dry matter (w/w %) | 49.54 ± 1.31 b | 47.60 ± 1.40 c | 50.58 ± 1.28 a |
Protein/Dry matter (w/w %) | 36.65 ± 0.94 b | 38.22 ± 1.12 a | 35.43 ± 1.10 c |
Fat/Protein ratio (-) | 1.35 ± 0.05 b | 1.25 ± 0.05 c | 1.43 ± 0.06 a |
NaCl (w/w %) | 4.48 ± 0.88 c | 4.59 ± 0.83 b | 5.02 ± 0.98 a |
Ash (w/w %) | 7.20 ± 0.83 a | 7.48 ± 0.81 a | 7.57 ± 0.95 a |
SN/TN (%) | 14.95 ± 2.25 a | 14.28 ± 3.11 a | 13.99 ± 2.07 a |
SN-TCA/TN (%) | 21.21 ± 2.13 a | 11.92 ± 2.36 a | 11.22 ± 2.24 a |
SN-PTA/TN (%) | 9.71 ± 2.51 a | 9.27 ± 1.79 a | 9.08 ± 1.89 a |
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Sibono, L.; Grosso, M.; Tronci, S.; Errico, M.; Addis, M.; Vacca, M.; Manis, C.; Caboni, P. Investigation of Seasonal Variation in Fatty Acid and Mineral Concentrations of Pecorino Romano PDO Cheese: Imputation of Missing Values for Enhanced Classification and Metabolic Profile Reconstruction. Metabolites 2023, 13, 877. https://doi.org/10.3390/metabo13070877
Sibono L, Grosso M, Tronci S, Errico M, Addis M, Vacca M, Manis C, Caboni P. Investigation of Seasonal Variation in Fatty Acid and Mineral Concentrations of Pecorino Romano PDO Cheese: Imputation of Missing Values for Enhanced Classification and Metabolic Profile Reconstruction. Metabolites. 2023; 13(7):877. https://doi.org/10.3390/metabo13070877
Chicago/Turabian StyleSibono, Leonardo, Massimiliano Grosso, Stefania Tronci, Massimiliano Errico, Margherita Addis, Monica Vacca, Cristina Manis, and Pierluigi Caboni. 2023. "Investigation of Seasonal Variation in Fatty Acid and Mineral Concentrations of Pecorino Romano PDO Cheese: Imputation of Missing Values for Enhanced Classification and Metabolic Profile Reconstruction" Metabolites 13, no. 7: 877. https://doi.org/10.3390/metabo13070877