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Chemometrics-assisted chromatographic fingerprinting: An illicit methamphetamine case study.
J Sep Sci. 2017 Mar; 40(6):1318-1326.JS

Abstract

The volatile chemical constituents in complex mixtures can be analyzed using gas chromatography with mass spectrometry. This analysis allows the tentative identification of diverse impurities of an illicit methamphetamine sample. The acquired two-dimensional data of liquid-liquid extraction was resolved by multivariate curve resolution alternating curve resolution to elucidate the embedded peaks effectively. This is the first report on the application of a curve resolution approach for chromatogram fingerprinting to identify particularly the embedded impurities of a drug of abuse. Indeed, the strong and broad peak of methamphetamine makes identifying the underlying peaks problematic and even impossible. Mathematical separation instead of conventional chromatographic approaches was performed in a way that trace components embedded in methamphetamine peak were successfully resolved. Comprehensive analysis of the chromatogram, using multivariate curve resolution, resulted in elution profiles and mass spectra for each pure compound. Impurities such as benzaldehyde, benzyl alcohol, benzene, propenyl methyl ketone, benzyl methyl ketone, amphetamine, N-benzyl-2-methylaziridine, phenethylamine, N,N,α-trimethylamine, phenethylamine, N,α,α-trimethylmethamphetamine, N-acetylmethamphetamine, N-formylmethamphetamine, and other chemicals were identified. A route-specific impurity, N-benzyl-2-methylaziridine, indicating a synthesis route based on ephedrine/pseudoephedrine was identified. Moreover, this is the first report on the detection of impurities such as phenethylamine, N,α,α-trimethylamine (a structurally related impurity), and clonitazene (as an adulterant) in an illicit methamphetamine sample.

Authors+Show Affiliations

Department of Clean Technologies, Chemistry and Chemical Engineering Research Center of Iran, Tehran, Iran.Department of Clean Technologies, Chemistry and Chemical Engineering Research Center of Iran, Tehran, Iran.Department of Clean Technologies, Chemistry and Chemical Engineering Research Center of Iran, Tehran, Iran.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

28139893

Citation

Shekari, Nafiseh, et al. "Chemometrics-assisted Chromatographic Fingerprinting: an Illicit Methamphetamine Case Study." Journal of Separation Science, vol. 40, no. 6, 2017, pp. 1318-1326.
Shekari N, Vosough M, Tabar Heidar K. Chemometrics-assisted chromatographic fingerprinting: An illicit methamphetamine case study. J Sep Sci. 2017;40(6):1318-1326.
Shekari, N., Vosough, M., & Tabar Heidar, K. (2017). Chemometrics-assisted chromatographic fingerprinting: An illicit methamphetamine case study. Journal of Separation Science, 40(6), 1318-1326. https://doi.org/10.1002/jssc.201601313
Shekari N, Vosough M, Tabar Heidar K. Chemometrics-assisted Chromatographic Fingerprinting: an Illicit Methamphetamine Case Study. J Sep Sci. 2017;40(6):1318-1326. PubMed PMID: 28139893.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Chemometrics-assisted chromatographic fingerprinting: An illicit methamphetamine case study. AU - Shekari,Nafiseh, AU - Vosough,Maryam, AU - Tabar Heidar,Kourosh, Y1 - 2017/02/22/ PY - 2016/11/25/received PY - 2016/12/29/revised PY - 2017/01/06/accepted PY - 2017/2/1/pubmed PY - 2018/6/19/medline PY - 2017/2/1/entrez KW - curve resolution KW - embedded peaks KW - fingerprinting KW - illicit methamphetamine KW - impurity profiling SP - 1318 EP - 1326 JF - Journal of separation science JO - J Sep Sci VL - 40 IS - 6 N2 - The volatile chemical constituents in complex mixtures can be analyzed using gas chromatography with mass spectrometry. This analysis allows the tentative identification of diverse impurities of an illicit methamphetamine sample. The acquired two-dimensional data of liquid-liquid extraction was resolved by multivariate curve resolution alternating curve resolution to elucidate the embedded peaks effectively. This is the first report on the application of a curve resolution approach for chromatogram fingerprinting to identify particularly the embedded impurities of a drug of abuse. Indeed, the strong and broad peak of methamphetamine makes identifying the underlying peaks problematic and even impossible. Mathematical separation instead of conventional chromatographic approaches was performed in a way that trace components embedded in methamphetamine peak were successfully resolved. Comprehensive analysis of the chromatogram, using multivariate curve resolution, resulted in elution profiles and mass spectra for each pure compound. Impurities such as benzaldehyde, benzyl alcohol, benzene, propenyl methyl ketone, benzyl methyl ketone, amphetamine, N-benzyl-2-methylaziridine, phenethylamine, N,N,α-trimethylamine, phenethylamine, N,α,α-trimethylmethamphetamine, N-acetylmethamphetamine, N-formylmethamphetamine, and other chemicals were identified. A route-specific impurity, N-benzyl-2-methylaziridine, indicating a synthesis route based on ephedrine/pseudoephedrine was identified. Moreover, this is the first report on the detection of impurities such as phenethylamine, N,α,α-trimethylamine (a structurally related impurity), and clonitazene (as an adulterant) in an illicit methamphetamine sample. SN - 1615-9314 UR - https://www.unboundmedicine.com/medline/citation/28139893/Chemometrics-assisted_chromatographic_fingerprinting:_An_illicit_methamphetamine_case_study L2 - https://doi.org/10.1002/jssc.201601313 DB - PRIME DP - Unbound Medicine ER -