Shi Xue, Cai Wen-Sheng, Shao Xue-Guang
College of Chemistry, Research Center for Analytical Sciences, Nankai University, Tianjin 300071, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2008 Nov;28(11):2561-4.
A local regression method based on distance criterion in principal component (PC) space for near-infrared (NIR) spectral quantitative analysis was proposed. In this method, principal component analysis (PCA) is firstly utilized to extract the information of the NIR spectra, and then, the calibration subsets are individually selected for each prediction sample according to the distance between the sample and calibration samples in the PCs space. Finally, the PLS local model for every prediction sample is established individually and the prediction of the sample is done with the local model. It was found that the Euclidean distance can more effectively measure the similarity of the samples than Mahalanobis distance. With an application of the local regression method to the quantitative determination of chlorine and nicotine in tobacco samples, it is proved that the prediction precision of local regression method is better than that of global regression methods, especially in the situation of predicting the low concentration components.
提出了一种基于主成分(PC)空间距离准则的局部回归方法用于近红外(NIR)光谱定量分析。该方法首先利用主成分分析(PCA)提取近红外光谱信息,然后根据预测样本与校准样本在主成分空间中的距离,为每个预测样本单独选择校准子集。最后,为每个预测样本单独建立偏最小二乘(PLS)局部模型,并使用该局部模型对样本进行预测。研究发现,欧几里得距离比马氏距离能更有效地衡量样本间的相似性。将局部回归方法应用于烟草样品中氯和尼古丁的定量测定,结果表明局部回归方法的预测精度优于全局回归方法,尤其是在预测低浓度成分的情况下。