Author(s): Neto, Fausto Carnevale [UNESP] ; Pilon, Alan C. [UNESP] ; Selegato, Denise M. [UNESP] ; Freire, Rafael T. [UNESP] ; Gu, Haiwei ; Raftery, Daniel ; Lopes, Norberto P. ; Castro-Gamboa, Ian [UNESP]
Date: 2018
Persistent ID: http://hdl.handle.net/11449/174487
Origin: Oasisbr
Subject(s): Compound identification; GC-MS; Peak deconvolution; Plant metabolomics; Ratio analysis
Made available in DSpace on 2018-12-11T17:11:23Z (GMT). No. of bitstreams: 0 Previous issue date: 2016-09-30
National Natural Science Foundation of China
Dereplication based on hyphenated techniques has been extensively applied in plant metabolomics, thereby avoiding re-isolation of known natural products. However, due to the complex nature of biological samples and their large concentration range, dereplication requires the use of chemometric tools to comprehensively extract information from the acquired data. In this work we developed a reliable GC-MS-based method for the identification of non-targeted plant metabolites by combining the Ratio Analysis of Mass Spectrometry deconvolution tool (RAMSY) with Automated Mass Spectral Deconvolution and Identification System software (AMDIS). Plants species from Solanaceae, Chrysobalanaceae and Euphorbiaceae were selected as model systems due to their molecular diversity, ethnopharmacological potential, and economical value. The samples were analyzed by GC-MS after methoximation and silylation reactions. Dereplication was initiated with the use of a factorial design of experiments to determine the best AMDIS configuration for each sample, considering linear retention indices and mass spectral data. A heuristic factor (CDF, compound detection factor) was developed and applied to the AMDIS results in order to decrease the false-positive rates. Despite the enhancement in deconvolution and peak identification, the empirical AMDIS method was not able to fully deconvolute all GC-peaks, leading to low MF values and/or missing metabolites. RAMSY was applied as a complementary deconvolution method to AMDIS to peaks exhibiting substantial overlap, resulting in recovery of low-intensity co-eluted ions. The results from this combination of optimized AMDIS with RAMSY attested to the ability of this approach as an improved dereplication method for complex biological samples such as plant extracts.
Núcleo de Pesquisas em Produtos Naturais e Sintéticos Departamento de Física e Química Universidade de São Paulo Faculdade de Ciências Farmacêuticas de Ribeirão Preto
Núcleo de Bioensaios Biossíntese e Ecofisiologia de Produtos Naturais Departamento de Química Orgânica Instituto de Química Universidade Estadual Paulista UNESP
Centro de Imagens e Espectroscopia in vivo por Ressonância Magnética Instituto de Física de São Carlos Universidade de São Paulo
Department of Anesthesiology and Pain Medicine Northwest Metabolomics Research Center University of Washington
Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation East China Institute of Technology
Public Health Sciences Division Fred Hutchinson Cancer Research Center
Núcleo de Bioensaios Biossíntese e Ecofisiologia de Produtos Naturais Departamento de Química Orgânica Instituto de Química Universidade Estadual Paulista UNESP
National Natural Science Foundation of China: 21365001
