Gas Chromatographic Fingerprint Analysis for the Comparison of Seized Cannabis Samples
Abstract
:1. Introduction
2. Results and Discussion
2.1. Similarity of the Cannabis Fingerprints
2.2. Pre-Processing of the Raw Data
2.2.1. Alignment Optimization
2.2.2. Data Treatment—Discrimination Linked and Unlinked Cannabis Samples
2.3. THC Influence
2.4. Cross-Validation
3. Materials and Methods
3.1. Origin of Samples
3.2. Sample Preparation
3.3. GC–MS Conditions
3.4. GC–FID Conditions
3.5. Data Analysis
3.5.1. Alignment Optimization
Automated Correlation-Optimized Warping (ACOW)
Design of Experiments (DoE)
3.5.2. Data Pre-Processing Techniques
3.5.3. Pearson Correlation Coefficient
3.5.4. False Negative and False Positive Error Rates in Forensic Science
Discriminating Power Methodology
ROC Analysis
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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GC–FID | GC–MS | |||||||
---|---|---|---|---|---|---|---|---|
Pre-Treatment Method | 95% CL | 99% CL | 95% CL | 99% CL | ||||
FN (%) | FP (%) | FN (%) | FP (%) | FN (%) | FP (%) | FN (%) | FP (%) | |
Aligned data (1×ACOW) | 6 | 57 | 4 | 65 | 6 | 54 | 2 | 57 |
Column centring (CC) | 9 | 55 | 5 | 65 | 7 | 51 | 2 | 56 |
Normalization and CC (N and CC) | 6 | 57 | 4 | 64 | 5 | 48 | 2 | 53 |
Standard normal variate and CC (SNV and CC) | 7 | 52 | 4 | 65 | 5 | 48 | 2 | 53 |
Square root | 6 | 30 | 4 | 39 | 4 | 38 | 2 | 46 |
Fourth root | 6 | 24 | 4 | 32 | 6 | 28 | 2 | 35 |
Auto-scaling | 6 | 19 | 4 | 27 | 6 | 64 | 0 | 87 |
Data | AUC | 95% Confidence Interval | |
---|---|---|---|
Lower Limit | Upper Limit | ||
Reference | 0.834 | 0.815 | 0.853 |
After Fourth Root Normalization | 0.947 | 0.938 | 0.957 |
% Misclassifications | ||||
---|---|---|---|---|
Cross-Validation Approach | 95% CI Limit | 99% CI Limit | ||
FN | FP | FN | FP | |
Leave-n-Out (LNO) | 6 | 24 | 4 | 32 |
Leave-One Plantation-Out (LOPO) | 7 | 25 | 4 | 33 |
Entire Calibration Dataset | 6 | 24 | 4 | 32 |
Design | Segment Length (SL) | Slack Size (SS) | ||||
---|---|---|---|---|---|---|
−1 | 0 | 1 | −1 | 0 | 1 | |
1 | 15 | 58 | 100 | 1 | 6 | 10 |
2 | 25 | 113 | 200 | 1 | 6 | 10 |
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Slosse, A.; Van Durme, F.; Samyn, N.; Mangelings, D.; Vander Heyden, Y. Gas Chromatographic Fingerprint Analysis for the Comparison of Seized Cannabis Samples. Molecules 2021, 26, 6643. https://doi.org/10.3390/molecules26216643
Slosse A, Van Durme F, Samyn N, Mangelings D, Vander Heyden Y. Gas Chromatographic Fingerprint Analysis for the Comparison of Seized Cannabis Samples. Molecules. 2021; 26(21):6643. https://doi.org/10.3390/molecules26216643
Chicago/Turabian StyleSlosse, Amorn, Filip Van Durme, Nele Samyn, Debby Mangelings, and Yvan Vander Heyden. 2021. "Gas Chromatographic Fingerprint Analysis for the Comparison of Seized Cannabis Samples" Molecules 26, no. 21: 6643. https://doi.org/10.3390/molecules26216643