太赫兹时域光谱的药物多组分同时定量测定  

Simultaneous Quantitative Determination of Multicomponents in Tablets Based on Terahertz Time-Domain Spectroscopy

作　　者：陈涛[1] 李智[1,2] 莫玮[1,3] 胡放荣[2] 

机构地区：[1]西安电子科技大学机电工程学院,陕西西安710071 [2]桂林电子科技大学电子工程与自动化学院,广西桂林541004 [3]中国电子技术标准化研究院,北京100007

出　　处：《光谱学与光谱分析》2013年第5期1220-1225,共6页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金项目(61265005)资助

摘　　要：应用太赫兹时域光谱(THz-TDS)技术结合化学计量学方法对多组分药物混合物中药物活性成分(API)和药用辅料的含量进行了定量分析研究。用THz-TDS系统测量了无水茶碱、乳糖一水合物和硬脂酸镁三元药物混合物及对乙酰氨基酚、乳糖一水合物、微晶纤维素和可溶性淀粉四元药物混合物的太赫兹吸收光谱,并采用主成分回归(PCR)和偏最小二乘回归(PLS)两种多元校正方法分别建立了太赫兹吸收谱与多元混合物各组分含量的定量回归模型,同时获得了混合物中药物活性成分和药用辅料的含量。PLS回归取得更好结果,其中三元混合物两组分含量的PLS定量模型校正及预测相关系数R均高于0.98,四元混合物中对乙酰氨基酚、乳糖一水合物、微晶纤维素和可溶性淀粉含量的PLS定量模型校正及预测相关系数R均分别高于0.93,0.98,0.63和0.86。结果表明,THz-TDS技术结合化学计量学方法建立定量分析模型能够实现对多元混合物成分含量的无损非破坏定量分析,在药物分析等领域将有广阔的应用价值。Terahertz time-domain spectroscopy （THz-TDS） combined with chemometric modeling methods was used to perform quantitative analysis of both active pharmaceutical ingredient （API） and excipient concentrations of multicomponent pharmaceuti- cal mixtures. The THz spectra of ternary mixtures formulated with anhydrous theophylline, lactose monohydrate, magnesium stearate and quaternary mixtures composed of acetaminophen, lactose monohydrate, microcrystalline cellulose and soluble starch were measured using THz-TDS. Two multivariate calibration methods, principal component regression （PCR） and partial least squares （PLS） regression, were employed to correlate THz absorbance spectra with the pharmaceutical tablet concentrations. Both API and excipient concentrations of mixtures were predicted simultaneously, and the PLS method provides better result than PCR method. The correlation coefficients of calibration （R_cal） and validation （R_val） for ternary mixtures＇ components, an- hydrous theophylline and lactose monohydrate, were all more than 0. 98. The R_cal and R_val for quaternary mixtures＇ components, acetaminophen, lactose monohydrate, microcrystalline cellulose and soluble starch, were all more than 0. 93, 0. 98, 0. 63 and 0. 86, respectively. Experimental results show that THz-TDS combined with chemometrics is feasible in nondestructive quantita- tive analysis of multicomponent mixtures, and it can be widely applied in the fields of pharmaceutical analysis and others.

关 键 词：太赫兹时域光谱 混合物 定量分析 偏最小二乘回归 化学计量学 

分 类 号：O433.4[机械工程—光学工程] TH74[理学—光学]