Section: Application Domains

Mass spectrometry

(joint project with the Molecular Chemistry Laboratory, LCM, of Ecole Polytechnique)

One of the main recent developments in analytical chemistry is the rapid democratization of high-resolution mass spectrometers. These instruments produce extremely complex mass spectra, which can include several hundred thousand ions when analyzing complex samples. The analysis of complex matrices (biological, agri-food, cosmetic, pharmaceutical, environmental, etc.) is precisely one of the major analytical challenges of this new century. Academic and industrial researchers are particularly interested in trying to quickly and effectively establish the chemical consequences of an event on a complex matrix. This may include, for example, searching for pesticide degradation products and metabolites in fruits and vegetables, photoproducts of active ingredients in a cosmetic emulsion exposed to UV rays or chlorination products of biocides in hospital effluents. The main difficulty of this type of analysis is based on the high spatial and temporal variability of the samples, which is in addition to the experimental uncertainties inherent in any measurement and requires a large number of samples and analyses to be carried out and computerized data processing (up to 16 million per mass spectrum).

A collaboration between Xpop and the Molecular Chemistry Laboratory (LCM) of the Ecole Polytechnique began in 2018. Our objective is to develop new methods for the statistical analysis of mass spectrometry data.

These methods are implemented in the SPIX software.