用1H-NMR和化学计量学数据分析预测墨西哥蜂胶的抗菌和抗氧化活性

J. Rivero-Cruz, Eduardo Rodríguez de San Miguel, Sergio Robles-Obregón, Circe C. Hernández-Espino, B. Rivero-Cruz, J. Pedraza-Chaverri, N. Esturau-Escofet
{"title":"用1H-NMR和化学计量学数据分析预测墨西哥蜂胶的抗菌和抗氧化活性","authors":"J. Rivero-Cruz, Eduardo Rodríguez de San Miguel, Sergio Robles-Obregón, Circe C. Hernández-Espino, B. Rivero-Cruz, J. Pedraza-Chaverri, N. Esturau-Escofet","doi":"10.3390/molecules22071184","DOIUrl":null,"url":null,"abstract":"A feasibility study to predict antimicrobial and antioxidant activity properties of propolis extracts using 700-MHz 1H-NMR spectra and multivariate regression data analysis is presented. The study was conducted with thirty-five propolis samples to develop a rapid and reliable method for the evaluation of their quality. The extracts have been evaluated by measuring phenolic and flavonoid contents; the antioxidant activity; and the antimicrobial activity. The obtained spectral data were submitted to multivariate calibration (partial least squares (PLS) and orthogonal partial least squares (OPLS)) to correlate the relative intensity and position of NMR resonance peaks with the metabolites contents and biological activities. The developed PLS and OPLS model were successfully applied to the determination of the target properties for proof of the concept. The OPLS observed vs. predicted properties plots indicate the absence of systematic errors with determination coefficients between the ranges 0.7207 to 0.9990. Up to 86.1% of explication of variation in the spectral data and 99.9% in the measured properties were attained with 88.6% of prediction capabilities in the best case (S. mutans activity) according to the cross-validation procedure. The figures of merit of the developed PLS and OPLS methods were evaluated and compared as well.","PeriodicalId":19033,"journal":{"name":"Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry","volume":"37 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"10","resultStr":"{\"title\":\"Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis\",\"authors\":\"J. Rivero-Cruz, Eduardo Rodríguez de San Miguel, Sergio Robles-Obregón, Circe C. Hernández-Espino, B. Rivero-Cruz, J. Pedraza-Chaverri, N. Esturau-Escofet\",\"doi\":\"10.3390/molecules22071184\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A feasibility study to predict antimicrobial and antioxidant activity properties of propolis extracts using 700-MHz 1H-NMR spectra and multivariate regression data analysis is presented. The study was conducted with thirty-five propolis samples to develop a rapid and reliable method for the evaluation of their quality. The extracts have been evaluated by measuring phenolic and flavonoid contents; the antioxidant activity; and the antimicrobial activity. The obtained spectral data were submitted to multivariate calibration (partial least squares (PLS) and orthogonal partial least squares (OPLS)) to correlate the relative intensity and position of NMR resonance peaks with the metabolites contents and biological activities. The developed PLS and OPLS model were successfully applied to the determination of the target properties for proof of the concept. The OPLS observed vs. predicted properties plots indicate the absence of systematic errors with determination coefficients between the ranges 0.7207 to 0.9990. Up to 86.1% of explication of variation in the spectral data and 99.9% in the measured properties were attained with 88.6% of prediction capabilities in the best case (S. mutans activity) according to the cross-validation procedure. The figures of merit of the developed PLS and OPLS methods were evaluated and compared as well.\",\"PeriodicalId\":19033,\"journal\":{\"name\":\"Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry\",\"volume\":\"37 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2017-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"10\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3390/molecules22071184\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/molecules22071184","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 10

摘要

利用700 mhz核磁共振波谱和多元回归数据分析,对蜂胶提取物的抗菌和抗氧化性能进行了可行性研究。以35份蜂胶样品为研究对象,建立了一种快速可靠的蜂胶质量评价方法。通过测定酚类和类黄酮含量对提取物进行评价;抗氧化活性;还有抗菌活性。将得到的光谱数据进行多元偏最小二乘(PLS)和正交偏最小二乘(OPLS)校正,将核磁共振峰的相对强度和位置与代谢物含量和生物活性联系起来。开发的PLS和ops模型成功地应用于目标属性的确定,以证明该概念。观察到的ops与预测的属性图表明系统误差不存在,决定系数在0.7207到0.9990之间。根据交叉验证程序,在最佳情况下(变形链球菌活性),光谱数据变化的解释率高达86.1%,测量性质的解释率为99.9%,预测能力为88.6%。对所开发的PLS和ops方法的优点进行了评价和比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis
A feasibility study to predict antimicrobial and antioxidant activity properties of propolis extracts using 700-MHz 1H-NMR spectra and multivariate regression data analysis is presented. The study was conducted with thirty-five propolis samples to develop a rapid and reliable method for the evaluation of their quality. The extracts have been evaluated by measuring phenolic and flavonoid contents; the antioxidant activity; and the antimicrobial activity. The obtained spectral data were submitted to multivariate calibration (partial least squares (PLS) and orthogonal partial least squares (OPLS)) to correlate the relative intensity and position of NMR resonance peaks with the metabolites contents and biological activities. The developed PLS and OPLS model were successfully applied to the determination of the target properties for proof of the concept. The OPLS observed vs. predicted properties plots indicate the absence of systematic errors with determination coefficients between the ranges 0.7207 to 0.9990. Up to 86.1% of explication of variation in the spectral data and 99.9% in the measured properties were attained with 88.6% of prediction capabilities in the best case (S. mutans activity) according to the cross-validation procedure. The figures of merit of the developed PLS and OPLS methods were evaluated and compared as well.
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
自引率
0.00%
发文量
0
期刊最新文献
Single Laboratory Validation of a Quantitative Core Shell-Based LC Separation for the Evaluation of Silymarin Variability and Associated Antioxidant Activity of Pakistani Ecotypes of Milk Thistle (Silybum Marianum L.) Acknowledgement to Reviewers of Molecules in 2017 One-Bath Pretreatment for Enhanced Color Yield of Ink-Jet Prints Using Reactive Inks Prediction of Antimicrobial and Antioxidant Activities of Mexican Propolis by 1H-NMR Spectroscopy and Chemometrics Data Analysis Photophysics and Photochemistry of Canonical Nucleobases’ Thioanalogs: From Quantum Mechanical Studies to Time Resolved Experiments
×
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
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 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 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1