【摘要】 利用近红外光谱建立了多组分混合物中对乙酰氨基苯酚和乙水杨胺的定量分析模型。定量模型可以快速准确地测定混合物中对乙酰氨基苯酚和乙水杨胺的含量。研究发现,光谱分辨率对定量分析模型有重要影响。以光谱分辨率4cm-1获得的光谱数据建立的对乙酰氨基苯酚定量模型,其校正集回归系数达到0·9992;其标准偏差为0.2120;同时模型的验证集回归系数为0.9996,而标准偏差达到0.1848。以分辨率1cm-1和8cm-1收集的光谱为基础获得的定量模型,其预测能力呈现不同程度下降趋势。研究结果表明,针对具体样品的特定组分,需要选择合适的光谱分辨率,进而获得最佳的定量分析结果。更多还原

【Abstract】 Near infrared (NIR) spectra of 50 powder samples containing acetaminophen and ethenzamidewere measured with spectral resolution 1, 4 and 8 cm-1respectively, and the calibrations were made fromthese NIR spectra for the properties of acetaminophen and ethenzamide. The best calibration for acetamino-phen, which provides a SEE (the standard deviation from the property residuum) about0.20 both for calibra-tion set and validation set spectra, was built with 4 cm-1spectral resolutions. Both higher resolution(1 cm-1) and lower resolution ( 8 cm-1) spectra provide a little worse calibration results. The above calibra-tion results demonstrate that the spectral resolution has an important effect on the calibration results and thesuccessful application of NIR is highly dependent on the proper selection of spectral resolution.更多还原