利用共聚焦微拉曼光谱结合机器学习对金梅成熟过程进行无损生化分析。

IF 6.7 1区 化学 Q1 CHEMISTRY, ANALYTICAL
Talanta Pub Date : 2027-02-01 Epub Date: 2026-08-05 DOI:10.1016/j.talanta.2026.130388
Aishwary Awasthi, Aradhana Tripathi, Shristi Sharma, Aparna Tiwari, Chhavi Baran, Sweta Sharma, K N Uttam
{"title":"利用共聚焦微拉曼光谱结合机器学习对金梅成熟过程进行无损生化分析。","authors":"Aishwary Awasthi, Aradhana Tripathi, Shristi Sharma, Aparna Tiwari, Chhavi Baran, Sweta Sharma, K N Uttam","doi":"10.1016/j.talanta.2026.130388","DOIUrl":null,"url":null,"abstract":"<p><p>The accurate monitoring of the fruit ripening is crucial for maintaining quality and prevention from post-harvest economic losses. Goldenberry, being rich in vitamins, minerals, and carotenoids, yet its ripening assessment relies on variable and often subjective traditional approaches. To address this, the present study utilises rapid and non-destructive techniques using confocal micro-Raman and UV-Vis spectroscopy to track biochemical changes in both the exocarp and mesocarp of goldenberry fruit across five ripening stages: pre-mature, mature, pre-ripe, ripe, and post-ripe. The analysis of Raman spectra of exocarp shows an increase in carotenoid bands up to ripe stage, followed by a decrease at post-ripe stage, while the mesocarp exhibits a continuous increase in carotenoid intensity through stage post-ripe. The UV-Vis spectral analysis supports these observations, indicating increasing carotenoid content alongside a reduction in chlorophyll as ripening progresses. Among different machine learning (ML) approaches, unsupervised clustering demonstrates strong performance of k-means and agglomerative nesting, with high rand index values (>0.97). In supervised domain, support vector machine, logistic regression, random forest, decision tree, and principal component-linear discriminant analysis achieves the highest values of performance metrices including accuracy, precision, recall, F1 score, ROC/AUC values, and cross validation scores. Moreover, partial least squares regression analysis demonstrates excellent predictive power, with R<sup>2</sup> = 0.93 (calibration) and 0.70 (cross-validation) for exocarp and R<sup>2</sup> = 0.91 (calibration) and 0.89 (cross-validation) for mesocarp. The combined use of Raman with ML enables a practical and reliable framework for assessing fruit ripening, with promising applications in quality control and post-harvest management.</p>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"312 Pt A","pages":"130388"},"PeriodicalIF":6.7000,"publicationDate":"2027-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Non-destructive biochemical profiling of goldenberry ripening using confocal micro Raman spectroscopy coupled with machine learning.\",\"authors\":\"Aishwary Awasthi, Aradhana Tripathi, Shristi Sharma, Aparna Tiwari, Chhavi Baran, Sweta Sharma, K N Uttam\",\"doi\":\"10.1016/j.talanta.2026.130388\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The accurate monitoring of the fruit ripening is crucial for maintaining quality and prevention from post-harvest economic losses. Goldenberry, being rich in vitamins, minerals, and carotenoids, yet its ripening assessment relies on variable and often subjective traditional approaches. To address this, the present study utilises rapid and non-destructive techniques using confocal micro-Raman and UV-Vis spectroscopy to track biochemical changes in both the exocarp and mesocarp of goldenberry fruit across five ripening stages: pre-mature, mature, pre-ripe, ripe, and post-ripe. The analysis of Raman spectra of exocarp shows an increase in carotenoid bands up to ripe stage, followed by a decrease at post-ripe stage, while the mesocarp exhibits a continuous increase in carotenoid intensity through stage post-ripe. The UV-Vis spectral analysis supports these observations, indicating increasing carotenoid content alongside a reduction in chlorophyll as ripening progresses. Among different machine learning (ML) approaches, unsupervised clustering demonstrates strong performance of k-means and agglomerative nesting, with high rand index values (>0.97). In supervised domain, support vector machine, logistic regression, random forest, decision tree, and principal component-linear discriminant analysis achieves the highest values of performance metrices including accuracy, precision, recall, F1 score, ROC/AUC values, and cross validation scores. Moreover, partial least squares regression analysis demonstrates excellent predictive power, with R<sup>2</sup> = 0.93 (calibration) and 0.70 (cross-validation) for exocarp and R<sup>2</sup> = 0.91 (calibration) and 0.89 (cross-validation) for mesocarp. The combined use of Raman with ML enables a practical and reliable framework for assessing fruit ripening, with promising applications in quality control and post-harvest management.</p>\",\"PeriodicalId\":435,\"journal\":{\"name\":\"Talanta\",\"volume\":\"312 Pt A\",\"pages\":\"130388\"},\"PeriodicalIF\":6.7000,\"publicationDate\":\"2027-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Talanta\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1016/j.talanta.2026.130388\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2026/8/5 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, ANALYTICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Talanta","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1016/j.talanta.2026.130388","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2026/8/5 0:00:00","PubModel":"Epub","JCR":"Q1","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
引用次数: 0

摘要

果实成熟过程的准确监测对保持果实品质和防止收获后经济损失至关重要。金莓,富含维生素、矿物质和类胡萝卜素,但其成熟度评估依赖于可变的,往往是主观的传统方法。为了解决这个问题,本研究利用快速和非破坏性的技术,使用共聚焦微拉曼和紫外-可见光谱来跟踪金莓果实在五个成熟阶段的生化变化:早熟、成熟、早熟、成熟和后成熟。外果皮的拉曼光谱分析表明,类胡萝卜素条带在成熟前增加,后成熟后减少,而中果皮的类胡萝卜素强度在成熟期后不断增加。紫外可见光谱分析支持这些观察结果,表明随着成熟的进展,类胡萝卜素含量增加,叶绿素含量减少。在不同的机器学习(ML)方法中,无监督聚类表现出较强的k-means和聚集嵌套性能,具有较高的rand指数值(>0.97)。在监督域,支持向量机、逻辑回归、随机森林、决策树和主成分-线性判别分析实现了准确率、精密度、召回率、F1分数、ROC/AUC值和交叉验证分数等性能指标的最高值。此外,偏最小二乘回归分析显示出良好的预测能力,外果皮的R2 = 0.93(校准)和0.70(交叉验证),中果皮的R2 = 0.91(校准)和0.89(交叉验证)。拉曼与机器学习的结合使用为评估水果成熟提供了一个实用可靠的框架,在质量控制和收获后管理方面具有广阔的应用前景。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Non-destructive biochemical profiling of goldenberry ripening using confocal micro Raman spectroscopy coupled with machine learning.

The accurate monitoring of the fruit ripening is crucial for maintaining quality and prevention from post-harvest economic losses. Goldenberry, being rich in vitamins, minerals, and carotenoids, yet its ripening assessment relies on variable and often subjective traditional approaches. To address this, the present study utilises rapid and non-destructive techniques using confocal micro-Raman and UV-Vis spectroscopy to track biochemical changes in both the exocarp and mesocarp of goldenberry fruit across five ripening stages: pre-mature, mature, pre-ripe, ripe, and post-ripe. The analysis of Raman spectra of exocarp shows an increase in carotenoid bands up to ripe stage, followed by a decrease at post-ripe stage, while the mesocarp exhibits a continuous increase in carotenoid intensity through stage post-ripe. The UV-Vis spectral analysis supports these observations, indicating increasing carotenoid content alongside a reduction in chlorophyll as ripening progresses. Among different machine learning (ML) approaches, unsupervised clustering demonstrates strong performance of k-means and agglomerative nesting, with high rand index values (>0.97). In supervised domain, support vector machine, logistic regression, random forest, decision tree, and principal component-linear discriminant analysis achieves the highest values of performance metrices including accuracy, precision, recall, F1 score, ROC/AUC values, and cross validation scores. Moreover, partial least squares regression analysis demonstrates excellent predictive power, with R2 = 0.93 (calibration) and 0.70 (cross-validation) for exocarp and R2 = 0.91 (calibration) and 0.89 (cross-validation) for mesocarp. The combined use of Raman with ML enables a practical and reliable framework for assessing fruit ripening, with promising applications in quality control and post-harvest management.

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
Talanta
Talanta 化学-分析化学
CiteScore
12.30
自引率
4.90%
发文量
861
审稿时长
29 days
期刊介绍: Talanta provides a forum for the publication of original research papers, short communications, and critical reviews in all branches of pure and applied analytical chemistry. Papers are evaluated based on established guidelines, including the fundamental nature of the study, scientific novelty, substantial improvement or advantage over existing technology or methods, and demonstrated analytical applicability. Original research papers on fundamental studies, and on novel sensor and instrumentation developments, are encouraged. Novel or improved applications in areas such as clinical and biological chemistry, environmental analysis, geochemistry, materials science and engineering, and analytical platforms for omics development are welcome. Analytical performance of methods should be determined, including interference and matrix effects, and methods should be validated by comparison with a standard method, or analysis of a certified reference material. Simple spiking recoveries may not be sufficient. The developed method should especially comprise information on selectivity, sensitivity, detection limits, accuracy, and reliability. However, applying official validation or robustness studies to a routine method or technique does not necessarily constitute novelty. Proper statistical treatment of the data should be provided. Relevant literature should be cited, including related publications by the authors, and authors should discuss how their proposed methodology compares with previously reported methods.
×
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:604180095
Book学术官方微信
小红书