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

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS
Meysam Latifi Amoghin , Yousef Abbaspour-Gilandeh , Mohammad Tahmasebi , Juan Ignacio Arribas
{"title":"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","authors":"Meysam Latifi Amoghin ,&nbsp;Yousef Abbaspour-Gilandeh ,&nbsp;Mohammad Tahmasebi ,&nbsp;Juan Ignacio Arribas","doi":"10.1016/j.chemolab.2024.105137","DOIUrl":null,"url":null,"abstract":"<div><p>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 (R<sup>2</sup>) 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 R<sup>2</sup> 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 R<sup>2</sup> 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 R<sup>2</sup> 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.</p></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"250 ","pages":"Article 105137"},"PeriodicalIF":3.7000,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0169743924000777/pdfft?md5=1c66f4c9e2d7fdb5e8fd71595aa511f4&pid=1-s2.0-S0169743924000777-main.pdf","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"Meysam Latifi Amoghin ,&nbsp;Yousef Abbaspour-Gilandeh ,&nbsp;Mohammad Tahmasebi ,&nbsp;Juan Ignacio Arribas\",\"doi\":\"10.1016/j.chemolab.2024.105137\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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 (R<sup>2</sup>) 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 R<sup>2</sup> 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 R<sup>2</sup> 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 R<sup>2</sup> 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.</p></div>\",\"PeriodicalId\":9774,\"journal\":{\"name\":\"Chemometrics and Intelligent Laboratory Systems\",\"volume\":\"250 \",\"pages\":\"Article 105137\"},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-05-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0169743924000777/pdfft?md5=1c66f4c9e2d7fdb5e8fd71595aa511f4&pid=1-s2.0-S0169743924000777-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemometrics and Intelligent Laboratory Systems\",\"FirstCategoryId\":\"94\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0169743924000777\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"AUTOMATION & CONTROL SYSTEMS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743924000777","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
引用次数: 0

摘要

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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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

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.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信