Automatic non-destructive estimation of polyphenol oxidase and peroxidase enzyme activity levels in three bell pepper varieties by Vis/NIR spectroscopy imaging data based on machine learning methods

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS Chemometrics and Intelligent Laboratory Systems Pub Date : 2024-05-09 DOI:10.1016/j.chemolab.2024.105137
Meysam Latifi Amoghin , Yousef Abbaspour-Gilandeh , Mohammad Tahmasebi , Juan Ignacio Arribas
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Abstract

The browning process of food products if often formed upon cutting and damage during their processing, transport, and storage, amongst other potential sources and reasons. Enzymic browning can be mainly due to polyphenol oxidase (PPO) and peroxidase (POD) enzymes. Visible/near-infrared (Vis/NIR) imaging spectroscopy in the range of 350–1150 nm was used in this study for automatic and non-destructive evaluation of PPO and POD activity levels in three bell pepper varieties (red, yellow, orange; N = 30), with a total of 30 inputs samples in each variety. The spectral data were then modeled by the partial least squares regression (PLSR) throughout the whole spectral range, without using any subset of the most effective wavelength (EW) values. Regression determination coefficient (R2) values for the estimation (prediction) of POD enzyme activity levels were 0.794, 0.772, and 0.726 for red, yellow, and orange bell peppers, respectively, all over the validation set. At the same time, the activity levels of PPO enzyme over bell peppers showed R2 values of 0.901, 0.810, and 0.859, for red, yellow, and orange bell peppers, respectively, all over the validation set. In addition, a combination of support vector machine (SVM) with either genetic algorithms (GA), particle swarm optimization (PSO), ant colony optimization (ACO), or imperialistic competitive algorithms (ICA) hybrid machine learning (ML) techniques were used to select the optimal (discriminant) spectral EW wavelength values, and regression performance was consistently improved, to judge from higher regression fit R2 values. Either 14 or 15 EWs were computed and selected in order of their discriminative power using previously mentioned ML techniques. The hybrid SVM-PSO method resulted the best one in the process of selecting the most effective wavelength values (nm). On the other hand, three regression methods comprising PLSR, multiple least regression (MLR), and neural network (NN), were employed to model the SVM-PSO selected EWs. The ratio of performance to deviation (RPD), the R2 and the root mean square error (RMSE), over the test set, for the non-linear NN regression method exhibited better results as compared to the other two regression methods, being closely followed by PLSR, and therefore NN regression method was selected as the best approach for modeling the most effective spectral wavelength values in this study.

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基于机器学习方法的可见光/近红外光谱成像数据自动无损估算三个甜椒品种的多酚氧化酶和过氧化物酶活性水平
食品在加工、运输和储藏过程中往往会因切割和损坏而形成褐变,此外还有其他潜在的来源和原因。酶促褐变主要是由多酚氧化酶(PPO)和过氧化物酶(POD)引起的。本研究采用 350-1150 纳米波长范围内的可见光/近红外(Vis/NIR)成像光谱,对三个甜椒品种(红、黄、橙;N = 30)的 PPO 和 POD 活性水平进行自动、非破坏性评估,每个品种共 30 个输入样本。然后在整个光谱范围内对光谱数据进行偏最小二乘回归(PLSR)建模,而不使用任何最有效波长(EW)值子集。在整个验证集中,红椒、黄椒和橙椒的 POD 酶活性水平的估计(预测)回归决定系数 (R2) 值分别为 0.794、0.772 和 0.726。同时,在所有验证集上,红椒、黄椒和橙椒的 PPO 酶活性水平的 R2 值分别为 0.901、0.810 和 0.859。此外,支持向量机(SVM)与遗传算法(GA)、粒子群优化(PSO)、蚁群优化(ACO)或帝国竞争算法(ICA)混合机器学习(ML)技术相结合,用于选择最佳(判别)光谱 EW 波长值,从更高的回归拟合 R2 值来看,回归性能得到了持续改善。利用前面提到的 ML 技术,计算出了 14 或 15 个 EW,并按照其判别能力的顺序进行了选择。在选择最有效波长值(纳米)的过程中,SVM-PSO 混合方法的效果最好。另一方面,包括 PLSR、多元最小回归 (MLR) 和神经网络 (NN) 在内的三种回归方法被用来为 SVM-PSO 选定的 EW 建模。与其他两种回归方法相比,非线性 NN 回归方法在测试集上的性能与偏差比(RPD)、R2 和均方根误差(RMSE)都表现出更好的结果,PLSR 紧随其后,因此 NN 回归方法被选为本研究中最有效光谱波长值建模的最佳方法。
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来源期刊
CiteScore
7.50
自引率
7.70%
发文量
169
审稿时长
3.4 months
期刊介绍: Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines. Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data. The journal deals with the following topics: 1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.) 2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered. 3) Development of new software that provides novel tools or truly advances the use of chemometrical methods. 4) Well characterized data sets to test performance for the new methods and software. The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.
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