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[基于变量优化与FICA的黄花梨可溶性固形物含量可见/近红外光谱分析]

[Huanghua pear soluble solids contents Vis/NIR spectroscopy by analysis of variables optimization and FICA].

作者信息

Xu Wen-li, Sun Tong, Hu Tian, Hu Tao, Liu Mu-hua

出版信息

Guang Pu Xue Yu Guang Pu Fen Xi. 2014 Dec;34(12):3253-6.

Abstract

The purpose of this study was to establish a mathematical model of the visible/near-infrared (Vis/NIR) diffuse transmission spectroscopy with fine stability and precise predictability for the non destructive testing of the soluble solids content of huanghua pear, through comparing the effects of various pretreatment methods, variable optimization method, fast independent principal component analysis (FICA) and least squares support vector machines (LS-SVM) on mathematica model for SSC of huanghua pear, and the best combination of methods to establish model for SSC of huanghua pear was got. Vis/NIR diffuse transmission spectra of huanghua pear were acquired by a Quality Spec spectrometer, three methods including genetic algorithm, successive projections algorithm and competitive adaptive reweighted sampling (CARS) were used firstly to select characteristic variables from spectral data of huanghua pears in the wavelength range of 550~950 nm, and then FICA was used to extract factors from the characteristic variables, finally, validation model for SSC in huanghua pears was built by LS-SVM on the basic of those parameters got above. The results showed that using LS-SVM on the foundation of the 21 variables screened by CARS and the 12 factors selected by FICA, the CARS-FICA-LS-SVM regression model for SSC in huanghua pears was built and performed best, the coefficient of determination and root mean square error of calibration and prediction sets were RC(2)=0.974, RMSEC=0.116%, RP(2)=0.918, and RMSEP=0.158% respectively, and compared with the mathematical model which uses PLS as modeling method, the number of variables was down from 401 to 21, the factors were also down from 14 to 12, the coefficient of determination of modeling and prediction sets were up to 0.023 and 0.019 respectively, while the root mean square errors of calibration and prediction sets were reduced by 0.042% and 0.010% respectively. These experimental results showed that using CARS-FICA-LS-SVM to build regression model for the forecast of SSC in huanghua pears can simplify the prediction model and improve the detection precision.

摘要

本研究旨在通过比较各种预处理方法、变量优化方法、快速独立主成分分析(FICA)和最小二乘支持向量机(LS-SVM)对黄花梨可溶性固形物含量数学模型的影响,建立一种稳定性好、预测准确的可见/近红外(Vis/NIR)漫透射光谱数学模型,用于黄花梨可溶性固形物含量的无损检测,并得到建立黄花梨可溶性固形物含量模型的最佳方法组合。采用Quality Spec光谱仪采集黄花梨的Vis/NIR漫透射光谱,首先利用遗传算法、连续投影算法和竞争性自适应重加权采样(CARS)三种方法从550~950nm波长范围内的黄花梨光谱数据中选择特征变量,然后用FICA从特征变量中提取因子,最后基于上述得到的参数,用LS-SVM建立黄花梨可溶性固形物含量的验证模型。结果表明,基于CARS筛选出的21个变量和FICA选出的12个因子,采用LS-SVM建立的黄花梨可溶性固形物含量CARS-FICA-LS-SVM回归模型效果最佳,校正集和预测集的决定系数和均方根误差分别为RC(2)=0.974,RMSEC=0.116%,RP(2)=0.918,RMSEP=0.158%,与采用偏最小二乘法(PLS)建模的数学模型相比,变量数从401个降至21个,因子数也从14个降至12个,建模集和预测集的决定系数分别提高了0.023和0.019,同时校正集和预测集的均方根误差分别降低了0.042%和0.010%。这些实验结果表明,采用CARS-FICA-LS-SVM建立黄花梨可溶性固形物含量预测回归模型,可简化预测模型,提高检测精度。

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