Evaluation of Organophosphate Pesticide Residues in Food Using the Partial Least Squares Method †
Abstract
:1. Introduction
2. Methods
2.1. Definition of Target Property and Structural Descriptors
2.2. Partial Least Squares (PLS) Method
3. Results and Discussion
4. Conclusions
Author Contributions
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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No | Structure | pADIexp | PmodXPS + [2] | No | Structure | pADIexp | PmodXPS + [2] |
---|---|---|---|---|---|---|---|
1 * | 6.79 | 0.424 | 24 | 7.11 | 0.593 | ||
2 * | 7.8 | 0.292 | 25 | 8.54 | 0.657 | ||
3 | 6.96 | 0.729 | 26* | 7.22 | 0.183 | ||
4 * | 6.99 | 0.138 | 27 | 8.22 | 0.903 | ||
5 * | 8.84 | 0.084 | 28 | 7.6 | 0.607 | ||
6 | 8.25 | 0.181 | 29 * | 7.55 | 0.055 | ||
7 * | 7.54 | 0.676 | 30 * | 8.48 | 0.739 | ||
8 | 7.51 | 0.962 | 31 | 8.17 | 0.093 | ||
9 *,** | 6.46 | 0.039 | 32 | 8.57 | 0.894 | ||
10 | 8.89 | 0.129 | 33 * | 8.85 | 0.368 | ||
11 | 8.18 | 0.245 | 34 | 7.77 | 0.658 | ||
12 | 7.74 | 0.519 | 35 | 7.12 | 0.999 | ||
13 | 7.36 | 0.139 | 36 | 8.03 | 0.853 | ||
14 *,** | 8.96 | 0.016 | 37 | 9.11 | 0.764 | ||
15 * | 8.01 | 0.561 | 38 * | 8.57 | 0.981 | ||
16 | 8.28 | 0.625 | 39 * | 7.2 | 0.400 | ||
17 | 8.91 | 0.808 | 40 | 8.78 | 0.741 | ||
18 | 7.99 | 0.162 | 41 | 8.47 | 0.112 | ||
19 *,** | 8.78 | 0.001 | 42 *,** | 7.01 | 0.006 | ||
20 | 7.51 | 0.882 | 43 * | 7.91 | 0.409 | ||
21 | 7.74 | 0.996 | 44 | 8.5 | 0.122 | ||
22 | 9.01 | 0.166 | 45 *,** | 7.41 | 0.000 | ||
23 * | 8.44 | 0.408 | 46 * | 7.56 | 0.081 |
No | Variable ID * | CoefCS [2] | VIP [2] |
---|---|---|---|
1 | CIC0 | 0.052 | 0.976 |
2 | GATS1m | 0.133 | 0.860 |
3 | MATS2e | 0.131 | 0.872 |
4 | Mor04p | 0.125 | 0.818 |
5 | Mor19e | 0.123 | 1.205 |
6 | Mor19m | 0.139 | 1.057 |
7 | Mor19p | 0.101 | 1.139 |
8 | Mor19u | 0.107 | 1.156 |
9 | Mor19v | 0.089 | 1.093 |
10 | nH | 0.036 | 0.961 |
11 | R2u | 0.075 | 0.985 |
12 | RDF010e | 0.031 | 0.951 |
13 | RDF010m | 0.031 | 0.953 |
14 | RDF010p | 0.036 | 0.963 |
15 | RDF010u | 0.033 | 0.957 |
16 | RDF010v | 0.036 | 0.963 |
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Ilia, G.; Funar-Timofei, S. Evaluation of Organophosphate Pesticide Residues in Food Using the Partial Least Squares Method. Chem. Proc. 2021, 3, 19. https://doi.org/10.3390/ecsoc-24-08307
Ilia G, Funar-Timofei S. Evaluation of Organophosphate Pesticide Residues in Food Using the Partial Least Squares Method. Chemistry Proceedings. 2021; 3(1):19. https://doi.org/10.3390/ecsoc-24-08307
Chicago/Turabian StyleIlia, Gheorghe, and Simona Funar-Timofei. 2021. "Evaluation of Organophosphate Pesticide Residues in Food Using the Partial Least Squares Method" Chemistry Proceedings 3, no. 1: 19. https://doi.org/10.3390/ecsoc-24-08307