Shao Xueguang, Wang Fang, Chen Da, Su Qingde
Department of Chemistry, University of Science and Technology of China, 230026, Hefei, Anhui, People's Republic of China.
Anal Bioanal Chem. 2004 Mar;378(5):1382-7. doi: 10.1007/s00216-003-2397-9. Epub 2004 Jan 21.
An algorithm is proposed for extracting relevant information from near-infrared (NIR) spectra for multivariate calibration of routine components in complex plant samples. The algorithm is a combination of wavelet transform (WT) data compression and a procedure for uninformative variable elimination (UVE). After compression of the NIR spectra by WT, the UVE approach is used to eliminate the irrelevant wavelet coefficients. Finally, a calibration model is built from the retained wavelet coefficients to enable prediction. Because irrelevant information can be removed from the spectra used for multivariate calibration, the model based on the extracted relevant features is better than those obtained with full-spectrum data. Both prediction precision and calculation speed are improved.
提出了一种从近红外(NIR)光谱中提取相关信息的算法,用于复杂植物样品中常规成分的多元校准。该算法是小波变换(WT)数据压缩与无信息变量消除(UVE)过程的结合。通过WT对NIR光谱进行压缩后,采用UVE方法消除无关的小波系数。最后,根据保留的小波系数建立校准模型以进行预测。由于可以从用于多元校准的光谱中去除无关信息,基于提取的相关特征的模型优于使用全光谱数据获得的模型。预测精度和计算速度均得到提高。