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Portable near infrared spectroscopy applied to abuse drugs and medicine analyses†
Analytical Methods ( IF 2.7 ) Pub Date : 2018-01-08 00:00:00 , DOI: 10.1039/c7ay02998e Radigya M. Correia 1, 2, 3, 4, 5 , Eloilson Domingos 1, 2, 3, 4, 5 , Flavia Tosato 1, 2, 3, 4, 5 , Nayara A. dos Santos 1, 2, 3, 4, 5 , Julia de A. Leite 1, 2, 3, 4, 5 , Mayara da Silva 1, 2, 3, 4, 5 , Marcelo C. A. Marcelo 5, 6, 7, 8 , Rafael S. Ortiz 5, 5, 9, 10, 11 , Paulo R. Filgueiras 1, 2, 3, 4, 5 , Wanderson Romão 1, 2, 3, 4, 5
Analytical Methods ( IF 2.7 ) Pub Date : 2018-01-08 00:00:00 , DOI: 10.1039/c7ay02998e Radigya M. Correia 1, 2, 3, 4, 5 , Eloilson Domingos 1, 2, 3, 4, 5 , Flavia Tosato 1, 2, 3, 4, 5 , Nayara A. dos Santos 1, 2, 3, 4, 5 , Julia de A. Leite 1, 2, 3, 4, 5 , Mayara da Silva 1, 2, 3, 4, 5 , Marcelo C. A. Marcelo 5, 6, 7, 8 , Rafael S. Ortiz 5, 5, 9, 10, 11 , Paulo R. Filgueiras 1, 2, 3, 4, 5 , Wanderson Romão 1, 2, 3, 4, 5
Affiliation
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Near infrared (NIR) spectroscopy using a portable instrument (microNIR) associated with chemometrics models (partial least squares regression (PLS), principal component analysis (PCA) and hierarchical cluster analysis (HCA)) was applied to quantify cocaine, and to classify synthetic drugs by their functional chemical composition in 19 ecstasy tablets, 22 seals of designer drugs and 23 medicine samples. Cocaine content in the range of 0 to 100 wt% was quantified by PLS model with root mean square error of prediction of 6 wt%. Then, the PLS model was applied in 38 seized cocaine samples and the results were compared to results from liquid chromatography with a diode array detector. MicroNIR spectroscopy was able to discriminate between the seal samples between LSD and NBOMes derivatives, while for the ecstasy tablets, five groups were formed containing (1) MDMA; (2) amphetamine, ATS, methamphetamine, MDMA, 2C–B; (3) amphetamine and caffeine; (4) MDMA; and (5) ethylone and ketamine. Finally, the results of the medicine analysis indicated either a lack of quality control (with distinct dosages other than specified on the packaging) or falsification.
中文翻译：
便携式近红外光谱技术可用于滥用药物和药物分析†
应用与化学计量学模型（偏最小二乘回归（PLS），主成分分析（PCA）和层次聚类分析（HCA））相关的便携式仪器（microNIR）进行近红外（NIR）光谱分析可卡因，并对合成方法进行分类19种摇头丸，22种设计药品的印章和23种药品样品中的功能化学成分。通过PLS模型定量可卡因含量在0至100重量％的范围内，预测的均方根误差为6重量％。然后，将PLS模型应用于38个缉获的可卡因样品中，并将结果与使用二极管阵列检测器的液相色谱法的结果进行比较。MicroNIR光谱学能够区分LSD和NBOMes衍生物之间的密封样品，而对于摇头丸片而言，形成了五个组，其中包含（1）MDMA；（2）苯丙胺，苯丙胺类兴奋剂，甲基苯丙胺，摇头丸，2C–B；（3）苯丙胺和咖啡因；（4）MDMA；（5）乙基和氯胺酮。最后，药物分析的结果表明缺乏质量控制（包装上指定的剂量不同，剂量不同）或伪造。
更新日期：2018-01-08
中文翻译：
便携式近红外光谱技术可用于滥用药物和药物分析†
应用与化学计量学模型（偏最小二乘回归（PLS），主成分分析（PCA）和层次聚类分析（HCA））相关的便携式仪器（microNIR）进行近红外（NIR）光谱分析可卡因，并对合成方法进行分类19种摇头丸，22种设计药品的印章和23种药品样品中的功能化学成分。通过PLS模型定量可卡因含量在0至100重量％的范围内，预测的均方根误差为6重量％。然后，将PLS模型应用于38个缉获的可卡因样品中，并将结果与使用二极管阵列检测器的液相色谱法的结果进行比较。MicroNIR光谱学能够区分LSD和NBOMes衍生物之间的密封样品，而对于摇头丸片而言，形成了五个组，其中包含（1）MDMA；（2）苯丙胺，苯丙胺类兴奋剂，甲基苯丙胺，摇头丸，2C–B；（3）苯丙胺和咖啡因；（4）MDMA；（5）乙基和氯胺酮。最后，药物分析的结果表明缺乏质量控制（包装上指定的剂量不同，剂量不同）或伪造。
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