Molecular network and SFC/MS/MS for the characterization of complex mixtures

David Touboul

David Touboul est DR CNRS en chimie analytique à l’Institut de Chimie des Substances Naturelles (ICSN) de Gif-sur-Yvette.


Date de début 23/09/2022 12:00
Date de fin 23/09/2022
Lieu Salle Darcy, couloir 46-56, 3e étage


For the most effective analytical strategies, development and validation include optimization of analytical parameters such as resolution, sensitivity, cost, or speed. Nevertheless, other aspects concerning operator safety and environmental impacts are usually not considered at the same level in academic laboratories. Thus, an absurd situation emerged, due to the side effects of analytical methods that generate a large amount of chemical waste and lead to strong negative environmental impacts. Somehow, the chemicals used for analysis are much more toxic than the analyzed species themselves. Taking into account current public concerns on ecological questions, environmentally friendly methods are mandatory even at the lab scale.

One largely emerging way to solve this is to replace organic solvents by Supercritical Fluids (SF), such as carbon dioxide (CO2). In order to illustrate how SF CO2 can be used for chromatography and coupled to modern tandem mass spectrometer (MS/MS) instrument, several examples for the characterization of complex mixtures, including lipids, will be introduced.

Moreover, data treatment of “big data” generated by mass spectrometry requires the use of chemoinformatics tools including molecular network. We developed a user-friendly MetGem software (Anal. Chem. 2019; 90(23):13900-13908) to generate, visualize and annotate molecular network. MS/MS data can thus be classified leading to the highlight of new chemical structures in complex samples.

The combination of SFC-MS/MS together with molecular network offers a new avenue for the dereplication of complex mixtures.

Informations supplémentaires

En présentiel
Sorbonne Université – Campus Pierre et Marie Curie
4, place Jussieu Paris 5e
Salle Darcy, couloir 46-56, 3e étage.

À distance