Chen Tao, Li Zhi, Mo Wei, Hu Fang-Rong
School of Mechano-electronic Engineering, Xidian University, Xi'an 710071, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2013 May;33(5):1220-5.
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 pharmaceutical 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 (Rcal) and validation (Rval) for ternary mixtures' components, anhydrous theophylline and lactose monohydrate, were all more than 0.98. The Rcal and Rval 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 quantitative analysis of multicomponent mixtures, and it can be widely applied in the fields of pharmaceutical analysis and others.
太赫兹时域光谱（THz-TDS）结合化学计量学建模方法，用于对多组分药物混合物中的活性药物成分（API）和辅料浓度进行定量分析。使用THz-TDS测量了由无水茶碱、一水乳糖、硬脂酸镁配制的三元混合物以及由对乙酰氨基酚、一水乳糖、微晶纤维素和可溶性淀粉组成的四元混合物的太赫兹光谱。采用主成分回归（PCR）和偏最小二乘（PLS）回归两种多元校准方法，将太赫兹吸收光谱与药物片剂浓度相关联。同时预测了混合物中API和辅料的浓度，且PLS方法比PCR方法提供了更好的结果。三元混合物成分无水茶碱和一水乳糖的校准相关系数（Rcal）和验证相关系数（Rval）均大于0.98。四元混合物成分对乙酰氨基酚、一水乳糖、微晶纤维素和可溶性淀粉的Rcal和Rval分别大于0.93、0.98、0.63和0.86。实验结果表明，THz-TDS结合化学计量学在多组分混合物的无损定量分析中是可行的，并且可以广泛应用于药物分析等领域。
