Dereplication of plant phenolics using a mass-spectrometry database independent method.

Ricardo Moreira BorgesRahil TaujaleJuliana Santana de SouzaThaís de Andrade BezerraEder Lana E SilvaRonny HerzogFrancesca V PonceJean-Luc WolfenderArthur S Edison

Published in: Phytochemical analysis : PCA (2018)

The targeted LipidXplorer method implemented using common phenolic fragmentation patterns, was found to be able to annotate more phenolics than MZMine® that is based on automated queries on the available databases. Additionally, screening for ascarosides, natural products with unrelated structures to plant phenolics collected from the nematode Caenorhabditis elegans, demonstrated the specificity of this method by cross-testing both groups of chemicals in both plants and nematodes.

Keyphrases

mass spectrometry
high resolution
machine learning
liquid chromatography
drug delivery
big data
ms ms
adverse drug
electronic health record