Agricultural Product Nondestructive Detection Lab, School of Food and Biological Engineering, Jiangsu University, Zhenjiang, Jiangsu 212013, China.
Appl Spectrosc. 2010 Jul;64(7):786-94. doi: 10.1366/000370210791666246.
Variable (or wavelength) selection plays an important role in the quantitative analysis of near-infrared (NIR) spectra. A method based on a genetic algorithm interval partial least squares regression (GAiPLS) combined successive projections algorithm (SPA) was proposed for variable selection in NIR spectroscopy. GAiPLS was used to select informative interval regions among the spectrum, and then SPA was employed to select the most informative variables and to minimize collinearity between those variables in the model. The performance of the proposed method was compared with the full-spectrum model, conventional interval partial least squares regression (iPLS), and backward interval partial least squares regression (BiPLS) for modeling the NIR data sets of pigments in cucumber leaf samples. The multiple linear regression (MLR) model was obtained with eight variables for chlorophylls and five variables for carotenoids selected by SPA. When the SPA model was applied to the prediction of the validation set, the correlation coefficients of the predicted value by MLR and the measured value for the validation data set (r(p)) of chlorophylls and carotenoids were 0.917 and 0.932, respectively. Results show that the proposed method was able to select important wavelengths from the NIR spectra and makes the prediction more robust and accurate in quantitative analysis.
变量(或波长)选择在近红外(NIR)光谱的定量分析中起着重要作用。本文提出了一种基于遗传算法区间偏最小二乘回归(GAiPLS)与连续投影算法(SPA)相结合的方法,用于 NIR 光谱中的变量选择。GAiPLS 用于在光谱中选择信息丰富的区间区域,然后 SPA 用于选择最具信息量的变量,并最小化模型中变量之间的共线性。将所提出的方法的性能与全谱模型、常规区间偏最小二乘回归(iPLS)和反向区间偏最小二乘回归(BiPLS)进行比较,以建立黄瓜叶片样本中色素的 NIR 数据集的模型。通过 SPA 选择了 8 个叶绿素变量和 5 个类胡萝卜素变量,建立了多元线性回归(MLR)模型。当 SPA 模型应用于验证集的预测时,MLR 预测值与验证数据(r(p))的相关系数对于叶绿素和类胡萝卜素分别为 0.917 和 0.932。结果表明,该方法能够从 NIR 光谱中选择重要波长,使定量分析中的预测更加稳健和准确。