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Chromatographic Applications in the Multi-Way Calibration Field
Article

Gas Chromatographic Fingerprint Analysis for the Comparison of Seized Cannabis Samples

1
Drugs and Toxicology Department, National Institute for Criminalistics and Criminology (NICC), Vilvoordsesteenweg 100, B-1120 Brussels, Belgium
2
Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling, Vrije Universiteit Brussel (VUB), Laarbeeklaan 103, B-1090 Brussels, Belgium
*
Author to whom correspondence should be addressed.
Academic Editors: Michal Daszykowski, Joaquim Jaumot and Hadi Parastar
Molecules 2021, 26(21), 6643; https://doi.org/10.3390/molecules26216643
Received: 30 September 2021 / Revised: 24 October 2021 / Accepted: 28 October 2021 / Published: 2 November 2021
(This article belongs to the Special Issue Chromatography and Chemometrics 2021)
Cannabis sativa L. is widely used as recreational illegal drugs. Illicit Cannabis profiling, comparing seized samples, is challenging due to natural Cannabis heterogeneity. The aim of this study was to use GC–FID and GC–MS herbal fingerprints for intra (within)- and inter (between)-location variability evaluation. This study focused on finding an acceptable threshold to link seized samples. Through Pearson correlation-coefficient calculations between intra-location samples, ‘linked’ thresholds were derived using 95% and 99% confidence limits. False negative (FN) and false positive (FP) error rate calculations, aiming at obtaining the lowest possible FP value, were performed for different data pre-treatments. Fingerprint-alignment parameters were optimized using Automated Correlation-Optimized Warping (ACOW) or Design of Experiments (DoE), which presented similar results. Hence, ACOW data, as reference, showed 54% and 65% FP values (95 and 99% confidence, respectively). An additional fourth root normalization pre-treatment provided the best results for both the GC–FID and GC–MS datasets. For GC–FID, which showed the best improved FP error rate, 54 and 65% FP for the reference data decreased to 24 and 32%, respectively, after fourth root transformation. Cross-validation showed FP values similar as the entire calibration set, indicating the representativeness of the thresholds. A noteworthy improvement in discrimination between seized Cannabis samples could be concluded. View Full-Text
Keywords: chromatographic fingerprint; alignment optimization; design of experiments; data pre-processing; comparison intra- and inter-location samples chromatographic fingerprint; alignment optimization; design of experiments; data pre-processing; comparison intra- and inter-location samples
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MDPI and ACS Style

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

AMA Style

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 Style

Slosse, 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

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