一种基于简化正交距离的近红外异常光谱判断方法

doi:10.3964/j.issn.1000-0593(2018)04-1053-06

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摘要：及时发现并剔除异常光谱对于提高近红外光谱分析的可靠性具有重要意义。首先介绍了基于正交距离的稳健主成分分析法判断异常光谱的原理，分析了该方法的局限性，在此基础上提出了一种基于简化正交距离的异常光谱判断方法，即以高浓度样品的光谱直接估计第一稳健主成分，再通过重复测量估计正交距离的统计参数来判断异常光谱。最后，采用上述两种方法对葡萄糖水溶液和2% Intralipid仿体溶液透射实验中受温度影响的异常光谱进行了判别。结果表明，基于正交距离的稳健主成分分析法，当崩溃值设定为40%时，葡萄糖水溶液和仿体溶液实验中受温度影响的异常光谱均能被正确识别；当崩溃值设定为25%时，对葡萄糖水溶液和仿体溶液实验中受温度影响的异常光谱漏判率分别为54.5%和72.7%。而简化正交距离法可以准确识别出葡萄糖水溶液和仿体溶液实验中受温度干扰的异常光谱，且具有无需预先设定崩溃值和测量持续时间较短等优点。因此，简化正交距离法在实际应用中相比基于正交距离的稳健主成分分析法有着显著的优势。

关键词：近红外；异常光谱；正交距离；稳健主成分；崩溃值

Abstract：Fast detecting and eliminating the outliers is of great significance to improve the reliability of the near-infrared(NIR) spectroscopy analysis. In this paper, the principle of outlier determination method based on orthogonal distance and robust principal component analysis was introduced firstly with the analysis of its limitations. Then an outlier determination method based on the simplified orthogonal distance was proposed, where the spectra of the samples with high concentration were employed to estimate the first robust principal component directly and the statistical parameters of the orthogonal distance were obtained with repeated measurements to detect outliers. Finally, the outliers caused by the temperature fluctuations in the NIR transmission spectra of glucose aqueous solutions and 2% Intralipid solutions, were determined by these two methods. Results showed that, for the orthogonal distance combined with robust principal component analysis method, all the outliers induced by temperature variations could be correctly determined under the collapse value of 40%, while the false negative rates for the glucose aqueous solutions and Intralipid solutions under the collapse value of 25% were 54.5% and 72.7%, respectively. Besides, all the outliers induced by temperature variations also could be recognized with the method based on the simplified orthogonal distance, which saves the need for collapse value and shortens the tine for measurement. Therefore, the outlier determination method based on the simplified orthogonal distance is more practical than the robust principal component analysis.

Key words：Near infrared; Outlier; Orthogonal distance; Robust principal component; Collapse value

收稿日期: 2017-05-18 修订日期: 2017-11-06

中图分类号:

O433.4

基金资助: 国家自然科学基金项目(81471698, 81401454)，国家高技术研究发展计划(863)项目(2012AA022602)资助

通讯作者: 刘蓉 E-mail: rongliu@tju.edu.cn

作者简介: 孟丹蕊，女，1994年生，天津大学精密测试技术及仪器国家重点实验室硕士研究生 e-mail： 2015202128@tju.edu.cn

引用本文:

孟丹蕊，傅博，徐可欣，刘蓉. 一种基于简化正交距离的近红外异常光谱判断方法[J]. 光谱学与光谱分析, 2018, 38(04): 1053-1058.
MENG Dan-rui, FU Bo, XU Ke-xin, LIU Rong. An Outlier Determination Method for Near-Infrared Spectroscopy Based on the Simplified Orthogonal Distance. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(04): 1053-1058.

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