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[近红外光谱法中偏最小二乘法(PLS)和逐步多元线性回归法(SMLR)用于无损测定水蜜桃糖分含量的比较]

[Comparison of PLS and SMLR for nondestructive determination of sugar content in honey peach using NIRS].

作者信息

Xu Hui-Rong, Wang Hui-Jun, Huang Kang, Ying Yi-Bin, Yang Cheng, Qian Hao, Hu Jun

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. 2008 Nov;28(11):2523-6.

Abstract

Nondestructive fruit quality assessment in packing houses can be carried out using near infrared (NIR) spectroscopy. However, in industrial process, some experimental conditions (e. g. temperature, fruit variety) cannot be strictly controlled and their changes would reduce the robustness of the NIR-based models. In the present paper, a total of 100 honey fruits from two super markets were used as experimental materials. Fifty honey fruits were stored at room temperature and the other fifty samples were stored at 0-4 degrees C. NIR diffuse reflectance spectra of the honey peaches were measured in the spectral range of 4 000-2 500 cm(-1) using InGaAs detector. After outlier diagnosis using leverage values and Dixon test and spectra data pretreatment with Norris derivative filter (segment length: 5, gap: 5), partial least square (PLS) regression with standard normal variate (SNV) transformation and stepwise multilinear regression (SMLR) with multiplicative scatter correction (MSV) were used to establish calibration models based on first derivative spectra. Comparing the two calibration methods of PLS and SMLR, the performances of the models developed by SMLR were found much better than that by PLS method. The best results for PLS models were: correlation coefficient of calibration (R(c)) = 0.965, root mean square errors of calibration (RMSEC) = 0.3010 Brix, correlation coefficient of cross-validation (R(cv)) = 0.812, root mean square errors of cross-validation (RMSECV) = 0.67 degrees Brix and ratio of standard deviation to root mean square errors of cross-validation (RPD) = 1.72, which were slightly worse than those for SMLR: R(c) = 0.929, RMSEC = 0.424 degrees Brix of calibration and R(cv) = 0.887, RMSECV = 0.532 degrees Brix of cross-validation and RPD = 2.16. The RPD values for SMLR models in three different spectral regions 4 290-7 817, 7 817-10 725 and 4 290-10 725 cm(-1) were: 1.97, 1.89 and 2.16, respectively. The performance of the model developed by SMLR in the 4 290-7 817 cm(-1) region was much better than that in the 7 817-10 725 cm(-1) region. The results indicated that the SMLR method could develop a good calibration model by selecting wavelengths insensitive to temperature and NIR spectra could be used for sugar content prediction of fruit samples with varied temperature when developing a global robust calibration model to cover the temperature range.

摘要

在包装车间,可以使用近红外(NIR)光谱法对水果品质进行无损评估。然而,在工业生产过程中,一些实验条件(如温度、水果品种)无法得到严格控制,其变化会降低基于近红外模型的稳健性。在本文中,从两家超市共选取了100个蜜果作为实验材料。其中50个蜜果在室温下储存,另外50个样本在0 - 4摄氏度下储存。使用铟镓砷探测器在4000 - 2500 cm⁻¹光谱范围内测量了蜜柚的近红外漫反射光谱。在利用杠杆值和狄克逊检验进行异常值诊断以及使用诺里斯导数滤波器(分段长度:5,间隔:5)进行光谱数据预处理后,采用具有标准正态变量(SNV)变换的偏最小二乘(PLS)回归和具有乘法散射校正(MSC)的逐步多元线性回归(SMLR),基于一阶导数光谱建立校准模型。比较PLS和SMLR这两种校准方法发现,SMLR所建立模型的性能远优于PLS方法。PLS模型的最佳结果为:校准相关系数(R(c)) = 0.965,校准均方根误差(RMSEC) = 0.3010度白利糖度,交叉验证相关系数(R(cv)) = 0.812,交叉验证均方根误差(RMSECV) = 0.67度白利糖度,交叉验证标准差与均方根误差之比(RPD) = 1.72,这些结果略逊于SMLR的结果:校准的R(c) = 0.929,RMSEC = 0.424度白利糖度,交叉验证的R(cv) = 0.887,RMSECV = 0.532度白利糖度,RPD = 2.16。SMLR模型在三个不同光谱区域4290 - 7817、7817 - 10725和4290 - 107SMLR模型在三个不同光谱区域4290 - 7817、7817 - 10725和4290 - 10725 cm⁻¹的RPD值分别为:1.97、1.89和2.16。SMLR在4290 - 7817 cm⁻¹区域所建立模型的性能远优于7817 - 10725 cm⁻¹区域。结果表明,SMLR方法通过选择对温度不敏感的波长能够建立良好的校准模型,并且在建立覆盖温度范围的全局稳健校准模型时,近红外光谱可用于预测不同温度下水果样品的含糖量。

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