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[利用可见和近红外反射光谱法快速测定橙汁中的柠檬酸]

[Rapid measurement of citric acids in orange juice using visible and near infrared reflectance spectroscopy].

作者信息

Cen Hai-Yan, He Yong, Zhang Hui, Feng Feng-Qin

机构信息

College of Biosystems Engineering and Food Science, Zhejiang University, Hangzhou 310029, China.

出版信息

Guang Pu Xue Yu Guang Pu Fen Xi. 2007 Sep;27(9):1747-50.

Abstract

Visible and near infrared reflectance spectroscopy (Vis/NIRS) as a new method was proposed for the rapid and nondestructive measurement of citric acids in orange juice. High performance liquid chromatography (HPLC) was used as a reference method for the spectral analysis of citric acids. The original spectral data were preprocessed by the smoothing method with five smoothing points in order to eliminate the noise. Before modeling, large spectral data were compressed by wavelet transform (WT) in Matlab7.01 with the edited program to reduce the dimensions and modeling time, and then the new variables after being compressed were used to build PLS calibration in spectral software Unscrambler 9.5. Considering the effect of different wavelet functions and decomposed scales on the data compressed, the optimal wavelet function Db4 and decomposed scale 5 were determined by predictive residual error sum of squares (PRESS). A total of forty samples were used in our experiment, including thirty samples for the calibration model and ten unknown samples for the prediction. The quality of the calibration model was evaluated by the correlation coefficients (r) and standard error of calibration (SEC), and the prediction results were assessed by correlation coefficients (r) and standard error of prediction (SEP). Comparing WT-PLS model with PLS model, the result of WT-PLS model was r of 0.901 and SEP of 0.937, while the result of PLS model was r of 0.849 and SEP of 1.662, indicating that the prediction result from PLS model with wavelet transform was better than that from PLS model.

摘要

可见/近红外反射光谱法(Vis/NIRS)作为一种新方法,被用于快速无损检测橙汁中的柠檬酸。高效液相色谱法(HPLC)用作柠檬酸光谱分析的参考方法。原始光谱数据采用五点平滑法进行预处理以消除噪声。建模前,在Matlab7.01中利用编辑好的程序通过小波变换(WT)对大量光谱数据进行压缩,以减少数据维度和建模时间,然后将压缩后的新变量用于光谱软件Unscrambler 9.5中建立偏最小二乘(PLS)校正模型。考虑到不同小波函数和分解尺度对数据压缩的影响,通过预测残差平方和(PRESS)确定了最优小波函数Db4和分解尺度5。我们的实验共使用了40个样品,其中30个样品用于建立校正模型,10个未知样品用于预测。校正模型的质量通过相关系数(r)和校正标准误差(SEC)进行评估,预测结果通过相关系数(r)和预测标准误差(SEP)进行评估。将小波变换偏最小二乘(WT-PLS)模型与偏最小二乘(PLS)模型进行比较,WT-PLS模型的结果为r = 0.901,SEP = 0.937,而PLS模型的结果为r = 0.849,SEP = 1.662,表明采用小波变换的PLS模型的预测结果优于普通PLS模型。

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