Optimization of wavelength range and data interval in chemometric analysis of complex pharmaceutical mixtures

• Published in: Journal of pharmaceutical analysis 2016-02, Vol.6 (1), p.64-69
• Main Authors: De Luca, Michele, Ioele, Giuseppina, Spatari, Claudia, Ragno, Gaetano
• Format: Article
• Language: English
• Subjects: Chemometrics; Multivariate curve resolution; Partial least squares; Principal component analysis; Short Communication; Spectrophotometry; 三元混合物; 化学计量学方法; 区间优化; 对乙酰氨基酚; 成分分析; 波长范围; 药物; 马来酸氯苯那敏
• ISSN: 2095-1779; 2214-0883
• DOI: 10.1016/j.jpha.2015.10.001

The performance of different chemometric approaches was evaluated in the spectrophotometric determination of pharmaceutical mixtures characterized by having the amount of components with a very high ratio. Principal component regression （PCR）, partial least squares with one dependent variable （PLS1） or multi-dependent variables （PLS2）, and multivariate curve resolution （MCR） were applied to the spectral data of a ternary mixture containing paracetamol, sodium ascorbate and chlorpheniramine （150：140：1, m/m/m）, and a quaternary mixture containing paracetamol, caffeine, phenylephrine and chlorpheniramine （125：6. 25：1.25：1, m/m/m/m）. The UV spectra of the calibration samples in the range of 200-320 nm were pre-treated by removing noise and useless data, and the wavelength regions having the most useful analytical information were selected using the regression coefficients calculated in the multivariate modeling. All the defined chemometric models were validated on external sample sets and then applied to commercial pharmaceutical formulations. Different data intervals, fixed at 0.5, 1.0, and 2.0 point/nm, were tested to optimize the prediction ability of the models. The best results were obtained using the PLSlcalibration models and the quantification of the species of a lower amount was sig- nificantly improved by adopting 0.5 data interval, which showed accuracy between 94.24% and 107.76%.