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Spectrométrie de masse FT-ICR bidimensionnelle, développements et applications

Abstract : Mass spectrometry provides two kinds of information: the molecular mass of molecules present in a mixture, obtained all at once (MS), and structure through isolation and fragmentation, obtained one by one (MS/MS). Two-dimensional FT-ICR MS allows simultaneous parallel acquisition of structural information without isolation, regardless of the number of molecules. Nevertheless, the low resolution in the indirect dimension, which could be improved by increasing the acquisition time, seemed to limit this method to a simple curiosity. The first objective is to implement non-uniform-sampling (NUS) in 2D FT-ICR MS. This method consist in the random acquisition of the same number of points in the indirect dimension as in uniform acquisition, but over a wider t1max range. Processing algorithms then reconstruct skipped points, and the result is an increase of signal resolution without wasting analysis time. The first step is to create an algorithm that can generate random sampling with a uniform distribution for an optimal coverage of the t1max range. Processing algorithms may have trouble to reconstruct small peaks when the number of skipped points increases. The second step is to choose the under-sampling ratio for the best compromise between the gain in resolution and the signal-to-noise ratio. The third and last step is to obtain MS/MS spectra with corrects isotopic patterns for fragments produced from heavy isotopes. The second objective is to improve the understanding of ion motions in ICR cells depending on the RF pulses by using Lorentz equations. The first goal is to determine the equations governing precursors motions until their detection. Then the fragmentation will be introduced and analytical solutions describing fragments motions will be established. The last step is to simulate the trajectories of precursors throughout the entire pulse sequence as well as the behavior of fragments clouds, from their formation to detection.
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Julien Bouclon. Spectrométrie de masse FT-ICR bidimensionnelle, développements et applications. Chimie théorique et/ou physique. Université Paris sciences et lettres, 2018. Français. ⟨NNT : 2018PSLEE002⟩. ⟨tel-01872601⟩

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