In Silico Infrared Spectroscopy as a Benchmark for Identifying Seized Samples Suspected of Being N-Ethylpentylone
Abstract
:1. Introduction
2. Materials and Methods
2.1. Part I—Experimental Analyses
2.2. Part II—Computational Analyses
2.3. Part III—Statistical Analyses
2.3.1. Experimental Data
2.3.2. Models with the Computational Data
2.3.3. Assessing the Predictive Capacity of Models
2.3.4. Predicting the Samples of Interest
3. Results
3.1. Part I—Experimental Analyses
3.2. Part II—Computational Analyses
3.3. Part III—Statistical Analysis
3.4. Forecasting Seized Samples by PLS-DA
4. Discussion
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Descriptive Statistical Used | Quartile Value | Description |
---|---|---|
Minimum | 0.0863 | Lowest value within the set |
Maximum | 0.8041 | Highest value within the set |
1st quartile | 0.5944 | 25% of the data are found below this value |
2nd quartile | 0.6856 | Median or 50% of the data are found below this value |
3rd quartile | 0.7304 | 75% of the data are found below this value |
4th quartile | 0.8041 | Maximum value or 100% of the data are found below this value |
Combination | Group 1 | Group 2 | Samples |
---|---|---|---|
1 | Individual amphetamines | Individual cathinones | 42 |
2 | Amphetamines with adulterants | Cathinones with adulterants | 504 |
3 | Amphetamines with N-ethylpentylone | Cathinones with N-ethylpentylone | 42 |
4 | Amphetamines with N-ethylpentylanoamine | Cathinones with N-ethylpentylanoamine | 42 |
5 | Individual amphetamines | Adulterants with N-ethylpentylone | 24 |
6 | Individual adulterants | Adulterants with N-ethylpentylanoamine | 24 |
7 | Individual amphetamines | Amphetamines with N-ethylpentylone | 42 |
8 | Individual amphetamines | Amphetamines with N-ethylpentylanoamine | 42 |
9 | Individual cathinones | Cathinones with N-ethylpentylone | 42 |
10 | Individual cathinones | Cathinones with N-ethylpentylanoamine | 42 |
11 | Individual amphetamines with N-ethylpentylone | Individual cathinones and with N-ethylpentylone | 84 |
12 | Individual amphetamines with N-ethylpentylanoamine | Individual cathinones and with N-ethylpentylanoamine | 84 |
Models | Principal Components | %Information | R² | Q² | RMSEC | RMSEV | |
---|---|---|---|---|---|---|---|
M1 | 3 | 71.8776 | 0.9253 | 0.8936 | 0.0317 | 0.2840 | 0.3278 |
M2 | 4 | 71.9650 | 0.7763 | 0.7593 | 0.0170 | 0.4748 | 0.4908 |
M3 | 3 | 94.3680 | 0.9008 | 0.8181 | 0.0827 | 0.3268 | 0.4324 |
M4 | 3 | 93.3712 | 0.9624 | 0.9132 | 0.0492 | 0.2041 | 0.2978 |
M5 | 6 | 67.9705 | 0.7322 | 0.0189 | 0.7133 | 0.5977 | 1.1309 |
M6 | 7 | 77.2237 | 0.7264 | 0.2588 | 0.4676 | 0.6219 | 0.9778 |
M7 | 3 | 85.0025 | 0.9249 | 0.8003 | 0.1246 | 0.2846 | 0.4488 |
M8 | 6 | 92.5215 | 0.9204 | 0.6357 | 0.2848 | 0.3047 | 0.6119 |
M9 | 6 | 94.6613 | 0.8709 | 0.7627 | 0.1082 | 0.3881 | 0.4948 |
M10 | 3 | 88.5391 | 0.8647 | 0.8292 | 0.0355 | 0.3820 | 0.4149 |
M11 | 3 | 78.9113 | 0.7660 | 0.7252 | 0.0408 | 0.4936 | 0.5278 |
M12 | 3 | 83.4734 | 0.8444 | 0.8243 | 0.0201 | 0.4019 | 0.4201 |
Model | (Average, N = 10) | S (St. Desv.) | Maximum Variation | ||
---|---|---|---|---|---|
M1 | 0.8936 | 0.8934 | 0.0002 | 0.0092 | |
M2 | 0.7593 | 0.7982 | 0.0389 | 0.0140 | |
M3 | 0.8181 | 0.8024 | 0.0157 | 0.0258 | |
M4 | 0.9132 | 0.9035 | 0.0097 | 0.0170 | |
M5 | 0.0189 | 0.0712 | 0.0523 | 0.0539 | |
M6 | 0.2588 | 0.2063 | 0.0525 | 0.0506 | |
M7 | 0.8003 | 0.8079 | 0.0076 | 0.0224 | |
M8 | 0.6357 | 0.6175 | 0.0182 | 0.0344 | |
M9 | 0.7627 | 0.7543 | 0.0084 | 0.0107 | |
M10 | 0.8292 | 0.8315 | 0.0023 | 0.0161 | |
M11 | 0.7252 | 0.7294 | 0.0042 | 0.0126 | |
M12 | 0.8243 | 0.8245 | 0.0002 | 0.0109 |
Model | Training Set | Test Set | SEP | PRESS | R2 | % Hit |
---|---|---|---|---|---|---|
M1 | 31 | 11 | 0.4076 | 1.8277 | 0.9196 | 100.0% |
M2 | 378 | 126 | 0.5591 | 39.3867 | 0.7083 | 90.5% |
M3 | 30 | 12 | 0.9103 | 9.9434 | 0.1739 | 66.7% |
M4 | 30 | 12 | 1.1510 | 15.8975 | 0.0020 | 50.0% |
M5 | 18 | 6 | 1.52 × 105 | 1.39 × 1011 | 0.0307 | 66.7% |
M6 | 18 | 6 | 1.17 × 105 | 8.16 × 1010 | 0.0008 | 66.7% |
M7 | 30 | 12 | 0.8640 | 8.9586 | 0.4143 | 75.0% |
M8 | 30 | 12 | 0.7638 | 6.9998 | 0.4580 | 91.7% |
M9 | 30 | 12 | 0.3862 | 1.7901 | 0.8510 | 91.7% |
M10 | 30 | 12 | 0.7670 | 7.0597 | 0.4784 | 91.7% |
M11 | 62 | 22 | 0.8914 | 17.4794 | 0.2064 | 72.7% |
M12 | 62 | 22 | 0.9912 | 21.6154 | 0.0635 | 54.5% |
Model | FP | TN | FN | TP | Sensitivity | Specificity | Precision | Accuracy |
---|---|---|---|---|---|---|---|---|
M1 | 0 | 20 | 3 | 17 | 85.0% | 100.0% | 100.0% | 92.5% |
M2 | 2 | 18 | 3 | 17 | 85.0% | 90.0% | 89.5% | 87.5% |
M3 | 0 | 20 | 3 | 17 | 85.0% | 100.0% | 100.0% | 92.5% |
M4 | 2 | 18 | 2 | 18 | 90.0% | 90.0% | 90.0% | 90.0% |
M5 | 17 | 3 | 0 | 20 | 100.0% | 15.0% | 54.1% | 57.5% |
M6 | 17 | 3 | 0 | 20 | 100.0% | 15.0% | 54.1% | 57.5% |
M7 | 2 | 18 | 1 | 19 | 95.0% | 90.0% | 90.5% | 92.5% |
M8 | 9 | 11 | 7 | 13 | 65.0% | 55.0% | 59.1% | 60.0% |
M9 | 13 | 7 | 11 | 9 | 45.0% | 35.0% | 40.9% | 40.0% |
M10 | 20 | 0 | 17 | 3 | 15.0% | 0.0% | 13.0% | 7.5% |
M11 | 0 | 20 | 8 | 12 | 60.0% | 100.0% | 100.0% | 80.0% |
M12 | 1 | 19 | 2 | 18 | 90.0% | 95.0% | 94.7% | 92.5% |
Model | Forecast Value for N-ethylpentylone (c15) | Expected Classes |
---|---|---|
M1 | −0.46 | Individual cathinones |
M2 | −0.18 | Cathinones with adulterants |
M3 | −0.71 | Cathinone with N-ethylpentylone |
M4 | −1.27 | Cathinone with N-ethylpentylanoamine |
M5 | −2.06 | Adulterants with N-ethylpentylone |
M6 | −1.64 | Adulterants with N-ethylpentylanoamine |
M7 | −1.38 | Amphetamines mixed with N-ethylpentylone |
M8 | −0.58 | Amphetamines mixed with N-ethylpentylanoamine |
M9 | 0.13 | Individual cathinones |
M10 | 0.27 | Individual cathinones |
M11 | 0.13 | Individual and mixed amphetamines with N-ethylpentylone |
M12 | −0.70 | Individual cathinones and mixed with N-ethylpentylanoamine |
Model | PLS-DA Models | Cross-Validation | External Validation | Figure of Merit |
---|---|---|---|---|
M1 | ✓ | ✓ | ✓ | ✓ |
M2 | ✓ | ✓ | ✓ | ✓ |
M3 | ✓ | ✓ | x | ✓ |
M4 | ✓ | ✓ | x | ✓ |
M5 | X | x | x | X |
M6 | X | x | x | X |
M7 | X | ✓ | x | ✓ |
M8 | X | x | x | X |
M9 | X | ✓ | ✓ | X |
M10 | ✓ | ✓ | x | X |
M11 | ✓ | x | x | X |
M12 | ✓ | ✓ | x | ✓ |
Percentile | M1 | M2 | Description |
---|---|---|---|
10% | −0.10 | 0.15 | 10% of the results are below this value. |
30% | −0.06 | 0.22 | 30% of the results are below this value. |
50% | −0.01 | 0.28 | 50% of the results are below this value. |
60% | 0.02 | 0.35 | 60% of the results are below this value. |
70% | 0.07 | 0.38 | 70% of the results are below this value. |
80% | 0.14 | 0.49 | 80% of the results are below this value. |
90% | 0.35 | 0.82 | 90% of the results are below this value. |
100% | 0.80 | 1.52 | All responses are below this value. |
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Share and Cite
Rodrigues, C.H.P.; de O. Mascarenhas, R.; Bruni, A.T. In Silico Infrared Spectroscopy as a Benchmark for Identifying Seized Samples Suspected of Being N-Ethylpentylone. Psychoactives 2023, 2, 1-22. https://doi.org/10.3390/psychoactives2010001
Rodrigues CHP, de O. Mascarenhas R, Bruni AT. In Silico Infrared Spectroscopy as a Benchmark for Identifying Seized Samples Suspected of Being N-Ethylpentylone. Psychoactives. 2023; 2(1):1-22. https://doi.org/10.3390/psychoactives2010001
Chicago/Turabian StyleRodrigues, Caio H. P., Ricardo de O. Mascarenhas, and Aline T. Bruni. 2023. "In Silico Infrared Spectroscopy as a Benchmark for Identifying Seized Samples Suspected of Being N-Ethylpentylone" Psychoactives 2, no. 1: 1-22. https://doi.org/10.3390/psychoactives2010001