新型毒品的日益泛滥及快速更新对执法部门现场快速检测提出了越来越高的要求。 以三种典型的新型毒品为例, 利用密度泛函理论中的B3LYP杂化泛函, 在6-31G基组下优化分子几何结构以及拉曼振动频率的计算, 并利用拉曼光谱仪进行了实验检测, 用以研究拉曼光谱技术在新型毒品快速检测中的应用价值。 结果表明: 各毒品样品的理论计算拉曼光谱与实验拉曼光谱基本吻合, 理论计算光谱可以为实验光谱特征峰的归属提供参考; 各毒品拉曼特征峰的峰位差异明显, 其中冰毒特征峰为837和1003 cm-1, K粉最具有鉴别价值的特征峰为463, 659和1 046 cm-1, 而麻古最明显的特征峰为556, 1 329和1 699 cm-1, 拉曼光谱可被用于毒品的鉴别和认定; 微量冰毒及K粉残留物的实验拉曼光谱与其常量时基本一致, 拉曼光谱可被用于毒品微量残留物的准确识别; 伪冰毒N-异丙基苄胺的拉曼特征峰853 cm-1与冰毒拉曼特征峰837 cm-1存在明显差异, 因此拉曼光谱可被有效地用于以上毒品的检测; 而聚丙烯材料制成的透明包装对自身存在强烈荧光干扰的麻古拉曼光谱有较大影响。

The increasing spread and rapid updating of new-type drugs have put forward higher and higher requirements for the rapid detection by law enforcement departments. In this paper, Raman spectroscopy in the rapid detection of new-type drugs was studied by theoretical calculation and experimental detection of three typical new-type drugs. The molecules of the three drugs were optimized and calculated by B3LYP hybrid functional and 6-31G basis set. The Raman spectrometer was used for the experimental detection. The results indicated that the theoretical Raman spectra tallies with the experimental Raman spectra, and can be used for providing a reference for the attribution of experimental spectral peaks. The Raman peak positions of the three drugs are significantly different. The characteristic Raman peaks of methamphetamine are located at 837 and 1 003 cm-1. Those of ketamine are located at 463, 659 and 1 046 cm-1. And the most obvious characteristic peaks of Ma Gu are located at 556, 1 329 and 1 699 cm-1. Clearly the Raman spectra can be used for the identification of drugs. The Raman spectra of methamphetamine and ketamine residues tally with those obtained from the constant samples, which just shows that drug residues can be accurately identified by Raman spectroscopy. The characteristic Raman peak of pseudomethamphetamine (N-benzylisopropylamine) 853 cm-1 is significantly different from that of methamphetamine 837 cm-1. Therefore the Raman spectra can also be used to identify the authenticity of new-type drugs. Moreover, transparent packaging has a great influence on the Raman spectrum of Ma Gu which has strong fluorescence interference.