Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea

BACKGROUND: Neptunia oleracea is a plant consumed as vegetable and used as folk remedy for several diseases. Herein, two regression models (partial least square, PLS and random forest, RF) in metabolomics approach were compared and applied for the evaluation of relationship between phenolics and...

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Main Authors:	Soo, Yee Lee, Mediani, Ahmed, Maulidiani, M., Khatib, Alfi, Ismail, Intan Safinar, Zawawi, Norhasnida, Abas, Faridah
Format:	Article
Language:	English English English
Published:	John Wiley and Sons Ltd 2018
Subjects:	RS403 Materia Medica-Pharmaceutical Chemistry
Online Access:	http://irep.iium.edu.my/59136/ http://irep.iium.edu.my/59136/ http://irep.iium.edu.my/59136/ http://irep.iium.edu.my/59136/1/59136_Comparison%20of%20partial%20least%20squares%20and%20random.pdf http://irep.iium.edu.my/59136/2/59136_Comparison%20of%20partial%20least%20squares%20and%20random_SCOPUS.pdf http://irep.iium.edu.my/59136/13/59136_Comparison%20of%20partial%20least%20squares%20and%20random_WoS.pdf

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spelling	iium-591362018-08-01T01:33:17Z http://irep.iium.edu.my/59136/ Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea Soo, Yee Lee Mediani, Ahmed Maulidiani, M. Khatib, Alfi Ismail, Intan Safinar Zawawi, Norhasnida Abas, Faridah RS403 Materia Medica-Pharmaceutical Chemistry BACKGROUND: Neptunia oleracea is a plant consumed as vegetable and used as folk remedy for several diseases. Herein, two regression models (partial least square, PLS and random forest, RF) in metabolomics approach were compared and applied for the evaluation of relationship between phenolics and bioactivities of N. oleracea. In addition, the effects of different extraction conditions on the phenolic constituents were also assessed by pattern recognition analysis. RESULTS: Comparison of the PLS and RF showed that RF exhibited poorer generalization and hence poorer predictive performance. Both the regression coefficient of PLS and the variable importance of RF revealed that quercetin and kaempferol derivatives, caffeic acid and vitexin-2- O-rhamnoside were significant towards the tested bioactivities. Furthermore, principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) results showed that sonication and absolute ethanol are the preferable extraction method and ethanol ratio, respectively, to produce N. oleracea extracts with high phenolic levels and therefore high DPPH-scavenging and α-glucosidase inhibitory activities. CONCLUSION: Both the PLS and RF are useful regression models in metabolomics study. This work provides insight into the performances of different multivariate data analysis (MVDA) tools and the effects of different extraction conditions on the extraction of desired phenolics from plant. John Wiley and Sons Ltd 2018-01 Article PeerReviewed application/pdf en http://irep.iium.edu.my/59136/1/59136_Comparison%20of%20partial%20least%20squares%20and%20random.pdf application/pdf en http://irep.iium.edu.my/59136/2/59136_Comparison%20of%20partial%20least%20squares%20and%20random_SCOPUS.pdf application/pdf en http://irep.iium.edu.my/59136/13/59136_Comparison%20of%20partial%20least%20squares%20and%20random_WoS.pdf Soo, Yee Lee and Mediani, Ahmed and Maulidiani, M. and Khatib, Alfi and Ismail, Intan Safinar and Zawawi, Norhasnida and Abas, Faridah (2018) Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea. Journal of the Science of Food and Agriculture, 98 (1). pp. 240-252. ISSN 0022-5142 E-ISSN 1097-0010 https://onlinelibrary.wiley.com/doi/epdf/10.1002/jsfa.8462 10.1002/jsfa.8462
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English English English
topic	RS403 Materia Medica-Pharmaceutical Chemistry
spellingShingle	RS403 Materia Medica-Pharmaceutical Chemistry Soo, Yee Lee Mediani, Ahmed Maulidiani, M. Khatib, Alfi Ismail, Intan Safinar Zawawi, Norhasnida Abas, Faridah Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea
description	BACKGROUND: Neptunia oleracea is a plant consumed as vegetable and used as folk remedy for several diseases. Herein, two regression models (partial least square, PLS and random forest, RF) in metabolomics approach were compared and applied for the evaluation of relationship between phenolics and bioactivities of N. oleracea. In addition, the effects of different extraction conditions on the phenolic constituents were also assessed by pattern recognition analysis. RESULTS: Comparison of the PLS and RF showed that RF exhibited poorer generalization and hence poorer predictive performance. Both the regression coefficient of PLS and the variable importance of RF revealed that quercetin and kaempferol derivatives, caffeic acid and vitexin-2- O-rhamnoside were significant towards the tested bioactivities. Furthermore, principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) results showed that sonication and absolute ethanol are the preferable extraction method and ethanol ratio, respectively, to produce N. oleracea extracts with high phenolic levels and therefore high DPPH-scavenging and α-glucosidase inhibitory activities. CONCLUSION: Both the PLS and RF are useful regression models in metabolomics study. This work provides insight into the performances of different multivariate data analysis (MVDA) tools and the effects of different extraction conditions on the extraction of desired phenolics from plant.
format	Article
author	Soo, Yee Lee Mediani, Ahmed Maulidiani, M. Khatib, Alfi Ismail, Intan Safinar Zawawi, Norhasnida Abas, Faridah
author_facet	Soo, Yee Lee Mediani, Ahmed Maulidiani, M. Khatib, Alfi Ismail, Intan Safinar Zawawi, Norhasnida Abas, Faridah
author_sort	Soo, Yee Lee
title	Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea
title_short	Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea
title_full	Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea
title_fullStr	Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea
title_full_unstemmed	Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea
title_sort	comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of neptunia oleracea
publisher	John Wiley and Sons Ltd
publishDate	2018
url	http://irep.iium.edu.my/59136/ http://irep.iium.edu.my/59136/ http://irep.iium.edu.my/59136/ http://irep.iium.edu.my/59136/1/59136_Comparison%20of%20partial%20least%20squares%20and%20random.pdf http://irep.iium.edu.my/59136/2/59136_Comparison%20of%20partial%20least%20squares%20and%20random_SCOPUS.pdf http://irep.iium.edu.my/59136/13/59136_Comparison%20of%20partial%20least%20squares%20and%20random_WoS.pdf
first_indexed	2023-09-18T21:23:44Z
last_indexed	2023-09-18T21:23:44Z
_version_	1777412052449492992

Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea

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