CAJ | 학술논문

目的：建立外用溃疡散中的雄黄的拉曼光谱检测方法。方法：基于密度泛函理论，使用b3 lyp和6－31g（ d）基组计算了雄黄的拉曼光谱及相应振动模式信息；利用便携式拉曼光谱仪测量纯雄黄固体粉末的拉曼特征峰，并与理论计算结果进行对比；检测了两种口腔溃疡散的拉曼光谱，并对峰位进行了归属和指认；检测了掺杂不同质量分数雄黄的口腔溃疡散的拉曼光谱。结果：雄黄的拉曼特征峰主要位于143、183、193、221、355、413cm－1处，实验测量值与理论计算值匹配良好。拉曼光谱能较好地检测出外用溃疡散中含有的雄黄，同时以口腔溃疡散为样品基质，对雄黄进行了半定量分析，检测极限可达到质量分数的10％左右。结论：拉曼光谱检测方法具有快速、简便、准确等优点，值得在药品鉴定中得到更广泛的应用。
목적：건립외용궤양산중적웅황적랍만광보검측방법。방법：기우밀도범함이론，사용b3 lyp화6－31g（ d）기조계산료웅황적랍만광보급상응진동모식신식；이용편휴식랍만광보의측량순웅황고체분말적랍만특정봉，병여이론계산결과진행대비；검측료량충구강궤양산적랍만광보，병대봉위진행료귀속화지인；검측료참잡불동질량분수웅황적구강궤양산적랍만광보。결과：웅황적랍만특정봉주요위우143、183、193、221、355、413cm－1처，실험측량치여이론계산치필배량호。랍만광보능교호지검측출외용궤양산중함유적웅황，동시이구강궤양산위양품기질，대웅황진행료반정량분석，검측겁한가체도질량분수적10％좌우。결론：랍만광보검측방법구유쾌속、간편、준학등우점，치득재약품감정중득도경엄범적응용。
Objective:To establish a Raman spectroscopy method for the determination of realgar in topical ulcer powders. Methods:Based on Density Functional Theory ( DFT) , the theoretical Raman spectrum of realgar was calculated by u-sing basic set of b3lyp and 6-31g( d) and the vibration mode information was obtained;the experimental Raman spec-trum of realgar was detected by using a portable Raman spectrometer and was compared with the calculated spectrum;Raman spectra of two kinds of topical ulcer powders were detected and the Raman characteristic peaks were assigned;Raman spectra of topical ulcer powders spiked with different amount of realgars were detected.Results: The Raman peaks of realgars were located at 143, 183, 193, 221, 355, 413cm-1 ,and the calculated Raman spectrum had a good <br> match with Raman spectrum of realgar powder.Raman spectroscopy could be used to detect topical ulcer powders which contained cinnabars.Meanwhile, the realgar had been semiquantitative analyzed by using oral ulcer powders as sample matrix and the results showed that Raman spectroscopy could be used to determine the content of realgar.The detective limit could be down to 10%.Conclusion: The method of Raman spectroscopy is rapid, simple and accurate, thus it should be applied widely in pharmaceutical identification and detection.