City University of New York, John Jay College of Criminal Justice, 524 West 59th Street, New York, NY 10019 USA.
Appl Spectrosc. 2013 Oct;67(10):1150-9. doi: 10.1366/13-06990.
We evaluated the normal Raman (NR) and the surface-enhanced Raman scattering (SERS) of three sympathomimetic amines: phenethylamine, ephedrine, and 3,4-methylenedioxymethamphetamine (MDMA). In addition, quantum mechanical calculations-geometry optimization and calculations of the harmonic vibrational frequencies-were performed using the density functional theory (DFT) approach. Vibrational assignments were made by comparing the experimental and calculated spectra. The study found that both NR and SERS provided excellent spectra for the drugs tested. Certain conditions, such as response to various laser wavelengths and background fluorescence of the analyte, could be easily managed using SERS techniques. The DFT-calculated spectra could be correlated with the experimental spectra without the aid of a scaling factor. We also present a set of discriminant bands, useful for distinguishing the three compounds, despite their structural similarities.
苯乙胺、麻黄碱和 3,4-亚甲二氧基甲基苯丙胺（MDMA）的正常拉曼（NR）和表面增强拉曼散射（SERS）。此外，使用密度泛函理论（DFT）方法进行了量子力学计算——几何优化和计算谐波振动频率。通过比较实验和计算光谱进行了振动分配。研究发现，NR 和 SERS 都为测试药物提供了出色的光谱。某些条件，例如对各种激光波长的响应和分析物的背景荧光，可以通过 SERS 技术轻松处理。无需使用缩放因子，DFT 计算出的光谱就可以与实验光谱相关联。我们还提出了一组判别带，可用于区分这三种化合物，尽管它们的结构相似。
