New insights into the Van Krevelen diagram: Automated molecular formula determination from HRMS for a large chemical profiling of lichen extracts.

Simon OllivierPhilippe JéhanDamien Olivier-JimenezFabian LambertJoël Boustie Françoise Lohézic-Le Devehat Nicolas Le Yondre

Published in: Phytochemical analysis : PCA (2022)

This approach is a rapid and efficient tool to gain structural insight regarding lichen metabolites analyzed by HRMS without relying on DDA by LC-MS/MS analysis. It may notably be of use during the development phase of novel MS-based metabolomic approaches.

Keyphrases

ms ms
high resolution mass spectrometry
mass spectrometry
multiple sclerosis
machine learning
high throughput
single cell
liquid chromatography
molecularly imprinted
solid phase extraction
single molecule
loop mediated isothermal amplification
quantum dots
data analysis