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近红外光谱用于烟草中绿原酸的定量分析
发表时间：2010-09-15 浏览量：2211 下载量：873
| 全部作者： | 郝勇，蔡文生，邵学广 |
| 作者单位： | 南开大学化学学院分析科学研究中心 |
| 摘 要： | 利用近红外（near infrared, NIR）光谱分析技术对烟草提取液和绿原酸标准溶液组成的混合样品集建立了预测烟草提取液中绿原酸含量的偏最小二乘（partial least squares, PLS）回归模型。通过选用不同的建模样品，讨论了提取液中共存组分对绿原酸定量模型的影响。选用不同的光谱预处理技术，结合间隔偏最小二乘（interval PLS, iPLS）对绿原酸的建模区域进行优选，建立了绿原酸的近红外光谱分析模型。结果表明：波段筛选有效地消除了共存组分的干扰，绿原酸的标准溶液结合烟草提取液样品可以建立准确和稳健的分析模型，模型的校正均方根误差(root mean square error of calibration set, RMSEC)和预测均方根误差(root mean square error of prediction, RMSEP)分别为0.007 7和0.010 8，参考值和预测值的相关系数为0.983. |
| 关 键 词： | 分析化学；近红外光谱; 绿原酸; 波长选择; 间隔偏最小二乘 |
| Title： | Determination of chlorogenic acid in tobacco by using near infrared spectroscopy |
| Author： | HAO Yong, CAI Wensheng, SHAO Xueguang |
| Organization： | Research Center for Analytical Sciences, College of Chemistry, Nankai University |
| Abstract： | A method for quantitative analysis of chlorogenic acid in tobacco extracts was developed by using near infrared (NIR) spectroscopy and partial least squares (PLS) regression. Effects of the coexistence solutes on PLS model were discussed by constructing different models with standard solutions and real tobacco extracts. Results show that standard samples can be used as a part of the calibration samples when there are not enough real samples, and the interference of the coexistence solutes can be eliminated by selection of suitable wavelength regions. With the optimized model, the root mean square error of calibration set (RMSEC) of the model and the root mean square error of prediction (RMSEP) of the external validation set are found to be 0.007 7 and 0.010 8, respectively, and a good correlation between reference concentrations and predicted values 0.983 was obtained. |
| Key words： | analytical chemistry; near infrared spectroscopy; chlorogenic acid; wavelength selection; interval partial least squares |
| 发表期数： | 2010年9月第17期 |
| 引用格式： | 郝勇，蔡文生，邵学广. 近红外光谱用于烟草中绿原酸的定量分析[J]. 中国科技论文在线精品论文，2010，3（17）：1747-1751. |
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