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Article

Discriminative Analysis of Different Grades of Gaharu (Aquilaria malaccensis Lamk.) via 1H-NMR-Based Metabolomics Using PLS-DA and Random Forests Classification Models

1
Laboratory of Natural Products, Institute of Bioscience, Universiti Putra Malaysia, 43400 Serdang, Malaysia
2
Department of Food Science, Faculty of Food Science and Technology, Universiti Putra Malaysia, 43400 Serdang, Malaysia
3
Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Malaysia
4
Department of Pharmaceutical Chemistry, Kuliyyah of Pharmacy, International Islamic University Malaysia (Kuantan Campus), Bandar Indera Mahkota, 25200 Kuantan, Malaysia
5
Forest Research Institute Malaysia, 52109 Kepong, Malaysia
*
Author to whom correspondence should be addressed.
Received: 17 August 2017 / Accepted: 21 September 2017 / Published: 25 September 2017
(This article belongs to the Collection Recent Advances in Flavors and Fragrances)
Gaharu (agarwood, Aquilaria malaccensis Lamk.) is a valuable tropical rainforest product traded internationally for its distinctive fragrance. It is not only popular as incense and in perfumery, but also favored in traditional medicine due to its sedative, carminative, cardioprotective and analgesic effects. The current study addresses the chemical differences and similarities between gaharu samples of different grades, obtained commercially, using 1H-NMR-based metabolomics. Two classification models: partial least squares-discriminant analysis (PLS-DA) and Random Forests were developed to classify the gaharu samples on the basis of their chemical constituents. The gaharu samples could be reclassified into a ‘high grade’ group (samples A, B and D), characterized by high contents of kusunol, jinkohol, and 10-epi-γ-eudesmol; an ‘intermediate grade’ group (samples C, F and G), dominated by fatty acid and vanillic acid; and a ‘low grade’ group (sample E and H), which had higher contents of aquilarone derivatives and phenylethyl chromones. The results showed that 1H- NMR-based metabolomics can be a potential method to grade the quality of gaharu samples on the basis of their chemical constituents. View Full-Text
Keywords: gaharu; Aquilaria malaccensis; quality; NMR-based metabolomics; PLS-DA; Random Forests classifier gaharu; Aquilaria malaccensis; quality; NMR-based metabolomics; PLS-DA; Random Forests classifier
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MDPI and ACS Style

Ismail, S.N.; Maulidiani, M.; Akhtar, M.T.; Abas, F.; Ismail, I.S.; Khatib, A.; Ali, N.A.M.; Shaari, K. Discriminative Analysis of Different Grades of Gaharu (Aquilaria malaccensis Lamk.) via 1H-NMR-Based Metabolomics Using PLS-DA and Random Forests Classification Models. Molecules 2017, 22, 1612. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules22101612

AMA Style

Ismail SN, Maulidiani M, Akhtar MT, Abas F, Ismail IS, Khatib A, Ali NAM, Shaari K. Discriminative Analysis of Different Grades of Gaharu (Aquilaria malaccensis Lamk.) via 1H-NMR-Based Metabolomics Using PLS-DA and Random Forests Classification Models. Molecules. 2017; 22(10):1612. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules22101612

Chicago/Turabian Style

Ismail, Siti N., M. Maulidiani, Muhammad T. Akhtar, Faridah Abas, Intan S. Ismail, Alfi Khatib, Nor A.M. Ali, and Khozirah Shaari. 2017. "Discriminative Analysis of Different Grades of Gaharu (Aquilaria malaccensis Lamk.) via 1H-NMR-Based Metabolomics Using PLS-DA and Random Forests Classification Models" Molecules 22, no. 10: 1612. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules22101612

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