title: [Selection of variables for MLR in Vis/NIR spectroscopy based on BiPLS combined with GA].
abstract: The feasibility of using efficient selection of variables in Vis/NIR for a rapid and conclusive determination of fruit inner qualities such as soluble solids content (SSC) of plums was investigated. A new strategy was proposed in the present paper, i. e. two-stage variable selection using the backward interval partial least squares (BiPLS) combined with genetic algorithm (GA). Firstly, it splits the whole spectral region into equidistant sub-regions and then develops all BiPLS regression models, and the informative regions which are used to constructed PLS models with the lowest error can be located. Secondly, GA method is used to select variable in these informative regions, which are used for regression variables of MLR model. The Vis/NIR spectra containing 225 individual data points were processed by Savizky-Golay filter smoothing and second-order derivative, and 9 sub-regions were selected by BiPLS procedure when the spectra were divided into 25 sub-regions. The optimal 12 variables, which were the output of the GA procedure, were selected by the higher occurrence frequency while the GA procedure ran 100 times. In order to simplify the multiple linear regression (MLR) modeling, the wavelength variables with the maximum occurrence frequency were chosen when the adjacent wavelengths were selected by GA. Finally, 638, 734, 752, 868, 910, 916 and 938 nm were used to build a MLR model. The results show that MLR model produced by BiPLS-GA performs well with correlation coefficients (R) of 0.984, root mean standard error of calibration (RMSEC) of 0.364 and root mean standard error of prediction (RMSEP) of 0.471 for SSC, which outperforms models using stepwise regression analysis (SRA). This work proved that the BiPLS-GA could determine optimal variables in Vis/NIR spectra and improve the accuracy of model.
authors.affiliation: College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, China. LPF_86414@163.com
authors.forename: Peng-Fei
authors.initials: PF
authors.lastname: Li
authors.forename: Jia-Hua
authors.initials: JH
authors.lastname: Wang
authors.forename: Nan-Ning
authors.initials: NN
authors.lastname: Cao
authors.forename: Dong-Hai
authors.initials: DH
authors.lastname: Han