近红外光谱分辨率对定量分析的影响
近红外光谱,,近红外光谱,分辨率,定量分析，对乙酰氨基苯酚,摘要,关键词,1引言,2实验部分,3结果与讨论,References
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4 cm-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09992;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1 cm-1 和8 cm-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。
关键词 近红外光谱, 分辨率, 定量分析，对乙酰氨基苯酚
Influence of Near Infrared Spectral Resolution on the Quantitative Analysis
Wang Yibing1, Wang Hongyu2，Zhai Hongju1, Lu Fei1, Wu Weihong1，Wang Haishui*1, Xi Shiquan1
(Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry,Chinese Academy of Sciences, Changchun 130022)
(Jilin University， Changchun 130022)
Abstract Near infrared (NIR) spectra of 50 powder samples containing acetaminophen and ethenzamide were measured with spectral resolution 1, 4 and 8 cm-1 respectively, and the calibrations were made from these NIR spectra for the properties of acetaminophen and ethenzamide. The best calibration for acetaminophen, which provides a SEE (the standard deviation from the property residuum) about 0.20 both for calibration set and validation set spectra, was built with 4 cm-1 spectral resolutions. Both higher resolution (1 cm-1) and lower resolution ( 8 cm-1) spectra provide a little worse calibration results. The above calibration results demonstrate that the spectral resolution has an important effect on the calibration results and the successful application of NIR is highly dependent on the proper selection of spectral resolution. ......
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