Wang Yan, Xiang Bingren
Center for Instrumental Analysis, China Pharmaceutical University, Nanjing 210009, China.
Anal Chim Acta. 2007 Oct 17;602(1):55-65. doi: 10.1016/j.aca.2007.09.016. Epub 2007 Sep 15.
Near-infrared (NIR) spectrometry is now widely used in various fields and great attention is paid to the application of it to addressing complex problems, which brings about the need for the calibration of systems that fail to exhibit satisfactional linear relationship between input-output data. In this work we present a novel method to build a multivariate calibration model for NIR spectra, i.e. genetic algorithm-radial basis function network in wavelet domain (WT-GA-RBFN), which combines the advantages of wavelet transform and genetic algorithm. The variable selection is accomplished in two stages in wavelet domain: at the first stage, the variables are pre-selected (compressed) by variance and at the second stage the variables are further reduced by a special designed GA. The proposed method is illustrated through presenting its application to three NIR data sets in different fields and the comparison to PLS model.
近红外(NIR)光谱法目前在各个领域得到广泛应用,其在解决复杂问题方面的应用受到高度关注,这就使得需要对那些在输入输出数据之间未能呈现出令人满意线性关系的系统进行校准。在这项工作中,我们提出了一种为近红外光谱构建多元校准模型的新方法,即小波域中的遗传算法 - 径向基函数网络(WT - GA - RBFN),它结合了小波变换和遗传算法的优点。变量选择在小波域分两个阶段完成:第一阶段,通过方差对变量进行预选择(压缩);第二阶段,通过专门设计的遗传算法进一步减少变量。通过将该方法应用于不同领域的三个近红外数据集并与偏最小二乘(PLS)模型进行比较,对所提出的方法进行了说明。