基于近红外光谱技术的海参品质快速检测

目的应用近红外光谱技术建立海参产地区分和胶原蛋白快速检测的方法。方法总计43个海参样品来自大连、福建、连云港、山东4个地区。首先采集样品的近红外光谱图,经过标准正态变量(standard normal variables,SNV)预处理,利用不同定性判别模型对海参产地进行区分。通过分光光度计法测定海参的胶原蛋白含量,利用偏最小二乘法(partial least squares,PLS)、区间偏最小二乘法(interval partial least squares,iPLS)、向后区间偏最小二乘法(backwards interval partial least squares,BiPLS)和联合区间偏最小二乘法(synergy interval partial least squares,Si PLS)建立了海参胶原蛋白含量的预测模型。结果产地区分模型中最小二乘支持向量机(least-squares support vector machine regression,LS-SVM)的识别率最高,校正集识别率为100%,预测集识别率为95.35%;海参胶原蛋白预测模型中BiPLS的预测效果较好,校正集相关系数Rc为0.9002,预测集相关系数Rp为0.8517。结论近红外光谱技术可实现对海参的产地区分和胶原蛋白的快速检测。     

基于可见/近红外光谱技术的便携分析仪的应用

目的为解决水果内部品质信息的快速无损检测,自主研制了一台基于可见/近红外光谱技术的便携式分析仪,通过试验验证其可行性及所建模型的鲁棒性。方法以红富士苹果为检测对象,采集透射光谱曲线,与化学指标可溶性固形物含量(soluble solid content,SSC)分别建立基于平均光谱、基于各采样光谱的偏最小二乘(partial least squares,PLS)回归模型,比较预测精度并对非同批次样本进行预测。结果试验表明该分析仪对苹果SSC具有较高的测量精度,特别是基于各采样光谱的PLS模型,对同批次样本预测相关系数(Rp)达到0.924,预测均方根误差低至0.429%Brix,预测精密度(平均偏差)低至0.136%Brix,对非同批次样本SSC表现出较强的鲁棒性能,预测均方根误差为0.531%Brix。结论通过此项研究,表明该便携分析仪可用于水果内部品质信息的定量分析,并建议采用基于各采样光谱建立的回归模型用于外来样本的预测。     

间隔连续投影算法应用于近红外光谱苹果糖度模型的优化

目的采用一种改进的连续投影算法(successive projection algorithm,SPA)筛选光谱区间变量,优化苹果近红外光谱模型。方法试验以半透射方式无损地获取134个苹果的光谱信息,再以标准方法破坏性检测其内部糖度指标,在光谱信息与糖度指标之间构建定量模型。区间连续投影算法(intervals SPA, iSPA)是根据各光谱区间之间的投影关系,选择那些具有共线性小的区间变量来构建偏最小二乘模型(partial least square,PLS)。尝试以全区间光谱划分的间隔数量从5到60,步长为5,以优化共线性小的间隔组合。结果当划分为20个间隔时,构建的PLS模型相比于其他划分间隔时的模型,具有较小的交互验证均方根误差和较少的入选变量,此时对预测集的预测均方根误差为0.521,优于常规连续投影算法线性回归和全区间PLS模型的预测性能。结论区间连续投影算法可用于光谱区间变量的筛选,结合偏最小二乘法可提高模型的预测性能。     

基于变量筛选的温州蜜桔品质的光谱快速检测

目的利用可见/近红外光谱技术结合变量筛选算法建立预测模型。方法采集7个不同批次蜜桔样本的漫透射光谱,预处理优化后,以无信息变量消除法(uninformative variable elimination,UVE)、竞争性自适应重加权法(competitive adaptive reweighting sampling,CARS)及其组合(UVE-CARS)共3种策略来进行光谱有效波段的筛选,建立蜜桔可溶性固形物含量(soluble solid content,SSC)的偏最小二乘预测模型(partial least square,PLS)。结果比较全变量模型和3个特征变量模型的预测性能,UVE-CARS-PLS模型取得了最优的检测效果,相比全变量模型,建模变量数减少了96.5%,其预测集相关系数R_P提升至0.732,预测集均方根误差(root-mean-square error,RMSEP)下降至0.873~0Brix。结论结合多重变量选择算法,可以进一步压缩建模变量数,简化模型,提高模型预测精度,实现区域蜜桔品质的光谱快速检测。     

基于特征波长提取的哈密大枣可溶性固形物的高光谱预测

本文利用高光谱图像技术对干制后的哈密大枣可溶性固形物含量(SSC)进行预测研究。使用多种预处理方法对原始光谱进行处理,并对原始光谱和预处理后的光谱分别建立PLS模型,对比分析得出均值中心化(MC)处理效果最佳。对MC处理后的光谱经联合区间偏最小二乘算法(si-PLS)筛选后,再结合遗传算法(GA)和竞争性自适应重加权算法(CARS)提取哈密大枣SSC的特征波长,将提取的波长变量建立哈密大枣SSC的PLS预测模型。结果显示:利用MC-CARS-GA-si-PLS方法提取的16个关键波长变量(仅占全光谱变量的2%)所建立的PLS模型性能优于全光谱PLS模型。该模型的预测集相关系数(Rp)、预测均方根误差(RMSEP)和预测(RPD)分别为0.93、0.48和2.721。该方法提取的波长变量所建立的预测模型,不仅使模型简化,而且增强了模型的预测能力,为高光谱图像技术对水果及其干制品的定量分析研究提供了参考。     

基于高光谱成像技术的大曲酸度值预测及其可视化

酸度值是大曲质量评价的重要指标,提出了一种基于高光谱成像技术快速检测大曲发酵过程中酸度值的方法。通过采集大曲高光谱图像并提取感兴趣区域(region of interest,ROI)的平均光谱,采用多元散射校正(multiplicative scatter correction,MSC)、标准正态变量校正(standard normal variable correction,SNV)和S-G卷积平滑后一阶导(savitzky-golay smoothing first derivative,SGFD)3种预处理方法,再通过连续投影算法(successive projection algorithm,SPA)选取最优的特征波长,分别建立偏最小二乘回归(partial least squares regression,PLSR)和最小二乘支持向量机(least squares-support vector machine,LS-SVM)预测模型,结果显示,基于SPA从SNV预处理光谱中筛选的8个最优特征波长建立的LS-SVM模型预测大曲酸度值效果最好,其中预测集决定系数(determin...     

基于反向传播神经网络和高光谱成像的芒果可溶性固形物含量检测

目的 比较反向传播神经网络(backpropagation algorithm neural network, BPNN)模型与偏最小二乘回归(partial least squares regression, PLSR)模型在预测芒果可溶性固形物含量(soluble solids content, SSC)方面的性能评估。方法 使用高光谱成像仪和全自动折光仪采集芒果的近红外高光谱及SSC数据建立两种预测模型, 通过采用多元散射校正(multiplicative scatter correction, MSC)进行光谱预处理, 利用遗传算法(genetic algorithm, GA)、区间变量迭代空间收缩算法(interval variable iterative space shrinkage algorithms, IVISSA)和变量组合群体分析算法(variable combination population analysis, VCPA)提取特征波长变量, 通过比较不同特征波长提取方法进一步优化对比预测模型。结果 与PLSR模型相比, BPNN模型在预测SSC方面更为有效。而在IVISSA特征波长变量提取后优化的BPNN模型预测能力最佳, 预测集判定系数 、均方根误差(root mean square error of prediction, RMSEP)、残差预测偏差(residual prediction deviation, RPD)分别为0.8641、0.3924和2.7127。结论 该模型可快速、准确地检测芒果的SSC, 并证明可见光-近红外高光谱成像与反向传播神经网络模型相结合有望预测芒果的SSC, 为开发在线芒果SSC无损检测系统奠定基础。     

基于可见/近红外光谱和变量选择的脐橙可溶性固形物含量在线检测

为联合可见/近红外光谱技术和变量选择方法在线检测脐橙主要内部品质指标可溶性固形物(SSC),分别选定脐橙校正集和预测集样本141个和47个,脐橙运输速度为0.3m/s,利用USB4000微型光谱仪在线采集脐橙样本的可见/近红外光谱,先分别采用无信息变量消除(UVE)和遗传算法(GA)对650~950nm波段范围的波长变量进行预筛选,再分别利用竞争自适应重加权采样(CARS)及连续投影算法(SPA)对波长变量进一步筛选,并应用偏最小二乘(PLS)方法分别建立脐橙SSC的在线预测模型,并与原始光谱等建立的预测模型进行比较。结果表明,对于脐橙SSC,预筛选方法GA优于UVE方法,变量选择方法CARS优于SPA方法;GA-CARS及GA-SPA联合变量选择方法优于对应的单一变量选择方法CARS及SPA。在上述变量选择方法中,GA-CARS方法获得的结果最优,其所建立的脐橙SSC的PLS模型的校正集和预测集相关系数分别为0.933和0.824,校正集和预测集均方根误差分别为0.429%和0.670%,性能优于原始光谱建立的PLS模型,且建模波长变量数由1 385个下降为78个,仅占原波长变量数的5.63%。由此表明,GA-CARS联合变量选择方法可以有效筛选脐橙SSC的波长变量,提高预测模型的稳定性和预测精度。     

基于多源光谱分析技术的鱼油品牌判别方法研究

多源光谱分析技术被用于鱼油品牌快速无损鉴别。采用可见光谱分析技术、短波近红外光谱分析技术、长波近红外光谱分析技术、中红外光谱分析技术和核磁共振光谱分析技术采集了7种不同品牌的鱼油的光谱特征,并应用偏最小二乘判别分析法(partial least squares discrimination analysis,PLS-DA)和最小二乘支持向量机(least-squares support vector machine,LS-SVM)建立判别模型并比较判别结果。基于长波近红外光谱的PLS-DA模型和LS-SVM模型取得了最高识别正确率,建模集和预测集识别正确率均达到100%。采用中红外光谱和核磁共振谱分别建立的LS-SVM模型,也可以获得100%的判别正确率。而可见光谱和短波近红外光谱则判别准确率较差。且LS-SVM算法较PLS-DA更加适合用于建立光谱数据和鱼油品牌之间的判别模型。研究结果表面长波近红外光谱技术能够有效判别不同鱼油的品牌,为将来鱼油品质鉴定便携式仪器的开发提供了技术支持和理论依据。     

基于近红外及中红外光谱融合技术快速检测黄酒中的总酚含量及其抗氧化能力

为了实现对黄酒中总酚含量(TPC)及其抗氧化能力(TAC)的快速检测,探索了将傅立叶红外光谱技术应用于快速检测这两项重要指标的可行性。协同区间偏最小二乘算法(Si PLS)用于选出有效波长区间以提高模型的预测能力。支持向量机(SVM)和主成分分析(PCA)用来融合由Si PLS选出的中红外(ATR-IR)和近红外(FT-NIR)光谱的有效波段。实验结果表明基于Si PLS筛选的有效光谱变量而建立的偏最小二乘回归模型(PLS)的精度优于基于全光谱建立的经典PLS模型。基于ATR-IR建立的模型的效果略优于基于FT-NIR光谱建立的模型。此外,基于提取自ATR-IR合FT-NIR的有效区间而建立的SVM模型的预测能力要好于建立的PLS或Si PLS模型。因此,ATR-IR及FT-IR结合特征谱区筛选方法可以作为理化检测的替代手段实现对黄酒中的TAC和TPC的快速检测,同时基于两种光谱的融合技术可显著提高模型的预测精度。     

Variable Selection in Visible and Near-Infrared Spectral Analysis for Noninvasive Determination of Soluble Solids Content of ‘Ya’ Pear

Informative variable selection or wavelength selection plays an important role in the quantitative analysis of near-infrared (NIR) spectra because the modern spectroscopy instrumentations usually have a high resolution and the obtained spectral data sets may have thousands of variables and hundreds or thousands of samples. In this study, a new combination of Monte Carlo–uninformative variable elimination (MC-UVE) and successive projections algorithm (SPA; MC-UVE-SPA) was proposed to select the most effective variables. MC-UVE was firstly used to eliminate the uninformative variables in the raw spectra data. Then, SPA was applied to determine the variables with the least collinearity. A case study was done based on the NIR spectroscopy for the non-destructive determination of soluble solids content (SSC) in ‘Ya’ pear. A total of 160 samples were prepared for the calibration (n?=?120) and prediction (n?=?40) sets. Three calibration algorithms including linear regressions of partial least square regression (PLS) and multiple linear regression (MLR), and nonlinear regression of least-square support vector machine (LS-SVM) were used for model establishment by using the selected variables by SPA, UVE, MC-UVE, UVE-SPA, and MC-UVE-SPA, respectively. The results indicated that linear models such as PLS and MLR were more effective than nonlinear model such as LS-SVM in the prediction of SSC of ‘Ya’ pear. In terms of linear models, different variable selection methods can obtain a similar result with the RMSEP values range from 0.2437 to 0.2830. However, combination of MC-UVE and SPA was helpful for obtaining a more parsimonious and efficient model for predicting the SSC values in ‘Ya’ pear. Twenty-two effective variables selected by MC-UVE-SPA achieved the optimal linear MC-UVE-SPA-MLR model compared with other all developed models by balancing between model accuracy and model complexity. The coefficients of determination (r ²), root mean square error of prediction, and residual predictive deviation by MC-UVE-SPA-MLR were 0.9271, 0.2522, and 3.7037, respectively.     

A comparative study for the quantitative determination of soluble solids content,pH and firmness of pears by Vis/NIR spectroscopy

Visible and near infrared (Vis/NIR) spectroscopy was investigated to determine the soluble solids content (SSC), pH and firmness of different varieties of pears. Two-hundred forty samples (80 for each variety) were selected as sample set. Two-hundred ten pear samples (70 for each variety) were selected randomly for the calibration set, and the remaining 30 samples (10 for each variety) for the validation set. Partial least squares (PLS) and least squares-support vector machine (LS-SVM) with different spectral preprocessing techniques were implemented for calibration models. Different wavelength regions including Vis, NIR and Vis/NIR were compared. It indicated that Vis/NIR (400–1800 nm) was optimal for PLS and LS-SVM models. Then, LS-SVM models were developed with a grid search technique and RBF kernel function. All LS-SVM models outperformed PLS models. Next, effective wavelengths (EWs) were selected according to regression coefficients. The EW-LS-SVM models were developed and a good prediction precision and stability was achieved compared with PLS and LV-LS-SVM models. The correlation coefficient of prediction (r_p), root mean square error of prediction (RMSEP) and bias for the best prediction by EW-LS-SVM were 0.9164, 0.2506 and −0.0476 for SSC, 0.8809, 0.0579 and −0.0025 for pH, whereas 0.8912, 0.6247 and −0.2713 for firmness, respectively. The overall results indicated that the regression coefficient was an effective way for the selection of effective wavelengths. LS-SVM was superior to the conventional linear PLS method in predicting SSC, pH and firmness in pears. Therefore, non-linear models may be a better alternative to monitor internal quality of fruits. And the EW-LS-SVM could be very helpful for development of portable instrument or real-time monitoring of the quality of pears.     

Measurement of Soluble Solid Contents and pH of White Vinegars Using VIS/NIR Spectroscopy and Least Squares Support Vector Machine

Visible and near-infrared (VIS/NIR) spectroscopy combined with least squares support vector machine (LS-SVM) was employed to determine soluble solid contents (SSC) and pH of white vinegars. Three hundred twenty vinegar samples were distributed into a calibration set (240 samples) and a validation set (80 samples). Partial least squares (PLS) analysis was implemented for the regression model and extraction of latent variables (LVs). The selected LVs were used as LS-SVM input variables. Finally, LS-SVM models with radial basis function kernel were achieved with the comparison of PLS models. The results indicated that LS-SVM outperformed PLS models. The correlation coefficient (r), root mean square error of prediction, bias, and residual prediction deviation for the validation set were 0.988, 0.207°Brix, 0.183, and 6.4 for SSC whereas these were 0.988, 0.041, ?0.002, and 6.5 for pH, respectively. The overall results indicated that VIS/NIR spectroscopy and LS-SVM could be used as a rapid alternative method for the prediction of SSC and pH of white vinegars, and the results could be helpful for the fermentation process and quality control monitoring of white vinegar production.     

Measurement of Soluble Solids Content and pH of Yogurt Using Visible/Near Infrared Spectroscopy and Chemometrics

Visible/near infrared spectroscopy (Vis/NIRs) technique was applied to non-destructive quantification of sugar and pH value in yogurt. Partial least squares (PLS) analysis and least squares support vector machine (LS-SVM) were implemented for calibration models. In this paper, three brands (Mengniu, Junyao, and Guangming) were set as the calibration, and the remaining two brands (Yili and Shuangfeng) were used as prediction set. In the LS-SVM model, the correlation coefficient (r), root mean square error of prediction, and bias in prediction set were 0.9427, 0.2621°Brix, 1.804e−09 for soluble solids content, and 0.9208, 0.0327, and 1.094e−09 for pH, respectively. The correlation spectra corresponding to the soluble solids content and pH value of yogurt were also analyzed through PLS method. LS-SVM model was better than PLS models for the measurements of soluble solids content and pH value. The results showed that the Vis/NIRs combined with LS-SVM models could predict the soluble solids content and pH value of yogurt.     

遗传算法联合LS-SVM的苹果原醋成分定量分析

利用近红外光谱技术对苹果原醋中的重要指标进行定量分析,并进行模型优化以提高性能。采用遗传偏最小二乘法（GA-PLS）提取的特征波长作为最小二乘支持向量机（LS-SVM）的输入变量,先后建立苹果原醋中总酸、可溶性固形物的近红外定量模型,并与建立的偏最小二乘（PLS）模型结果进行比较。用决定系数（R2）、预测均方根误差（RMSEP）以及相对分析误差（RPD）对模型进行评价,确定最佳建模方法。结果表明,相比于PLS模型,总酸及可溶性固形物指标的LS-SVM定量模型的R2、RMSEP以及RPD值均有更好的表现,且在进行独立测试集验证时,LS-SVM模型的预测精度也明显优于PLS模型。说明遗传算法联合LS-SVM建立的定量模型有很高的准确度及稳定性,可以应用于苹果原醋总酸和可溶性固形物含量的快速检测。     

Application of Long-Wave Near Infrared Hyperspectral Imaging for Measurement of Soluble Solid Content (SSC) in Pear

Soluble solid content (SSC) in fruit is one of the most crucial internal quality factors, which could provide valuable information for commercial decision-making. Near-infrared (NIR) technique has effective potentials for determining the SSC since NIR was sensitive to the concentrations of organic materials. In this study, a novel NIR technique, long-wave near infrared (LWNIR) hyperspectral imaging with a spectral range of 930–2548 nm, was investigated for measuring the SSC in pear, which has never been examined in the past. A new combination of Monte Carlo-uninformative variable elimination (MC-UVE) and successive projections algorithm (SPA) was proposed to select most effective variables from LWNIR hyperspectral data. The selected variables were used as the inputs of partial least square (PLS) to build calibration models for determining the SSC of ‘Ya’ pear. The results indicated that calibration model built using MC-UVE-SPA-PLS on 18 effective variables achieved the optimal performance for prediction of SSC comparing with other developed PLS models (MC-UVE-PLS and SPA-PLS) by comprehensively considering the accuracy, robustness, and complexity of models. The correlation coefficients between the predicted and actual SSC were 0.88 and 0.88 and the root mean square errors were 0.49 and 0.35 °Brix for calibration and prediction set, respectively. The overall results indicated that long-wave near infrared hyperspectral imaging incorporated to MC-UVE-SPA-PLS model could be applied as an alternative, fast, accurate, and nondestructive method for the determination of SSC in pear.     

Visible/Near-Infrared Spectra for Linear and Nonlinear Calibrations: A Case to Predict Soluble Solids Contents and pH Value in Peach

Two sensitive wavelength (SWs) selection methods combined with visible/near-infrared (Vis/NIR) spectroscopy were investigated to determine the soluble solids content (SSC) and pH value in peaches, including latent variables analysis (LVA) and independent component analysis (ICA). A total of 100 samples were prepared for the calibration (n = 70) and prediction (n = 30) sets. Calibration models using SWs selected by LVA and ICA were developed, including linear regression of partial least squares (PLS) analysis and nonlinear regression of least squares-support vector machine (LS-SVM). In the nonlinear models, four SWs selected by ICA achieved the optimal ICA-LS-SVM model compared with LV-LS-SVM and both of them better than linear model of PLS. The correlation coefficients (r _p and r _cv), root mean square error of cross validation, root mean square error of prediction, and bias by ICA-LS-SVM were 0.9537, 0.9485, 0.4231, 0.4155, and 0.0167 for SSC and 0.9638, 0.9657, 0.0472, 0.0497, and −0.0082 for pH value, respectively. The overall results indicated that ICA was a powerful way for the selection of SWs, and Vis/NIR spectroscopy incorporated to ICA-LS-SVM was successful for the accurate determination of SSC and pH value in peach.     

基于近红外光谱技术的老陈醋可溶性固形物定量分析

可溶性固形物含量(SSC)是食品行业的重要技术参数之一。利用近红外光谱技术对不同醋龄的老陈醋SSC进行分析。在不同光谱预处理下,分别采用主成分回归(PCR)和偏最小二乘法(PLS)建立SSC的定量分析模型。结果表明,采用5点平滑预处理后,利用PLS建立的老陈醋SSC的定量分析模型最优,其校正集的相关系数R为0.999 9,校正标准偏差(RMSEC)为0.038 3,预测标准偏差(RMSEP)和交叉验证标准偏差(RMSECV)分别为0.082 1,0.096 4。表明采用近红外光谱技术对不同醋龄的老陈醋SSC进行定量分析建模是可行的。     

Variable selection for partial least squares analysis of soluble solids content in watermelon using near-infrared diffuse transmission technique

This work is focused on the variable selection in building the partial least squares (PLS) regression model of soluble solids content (SSC) that is used to evaluate quality grading of watermelon. The spectra were obtained by the near infrared (NIR) spectrometer with the device designed for on-line quality grading of watermelon and the spectra of 680–950 nm were adopted to analysis. The variable selection was based on Monte-Carlo uninformative variable elimination (MC-UVE) and genetic algorithm (GA). In comparison of the performances of the full-spectra (680–950 nm) PLS regression model and the feature wavelengths PLS regression model showed that the MC-UVE–GA–PLS model with baseline offset correction combined multiplicative scatter correction (MSC) pretreatment was much better and 14 variables in total were selected. The correlation coefficients between the predicted and actual SSC were 0.885 and 0.845, the root mean square errors were 0.562 °Brix and 0.574 °Brix for calibration and prediction set, respectively. This work can make a great contribution to the research of on-line quality grading for watermelon nondestructively.