1. College of Science, Zhejiang University of Technology, Hangzhou 310023, China
2. Collaborative Innovation Center for Information Technology in Biological and Medical Physics, Hangzhou 310023, China
Abstract：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.
Key words：New-type drugs; Raman spectroscopy; Rapid detection; Density functional theory
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