Title :

Low-Level Fusion of Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Data Sets for the Characterization of Nitrogen and Sulfur Compounds in Vacuum Gas Oils

Author(s) :

Guillemant, Julie [Auteur]
IFP Energies nouvelles [IFPEN]
Berlioz-Barbier, Alexandra [Auteur]
IFP Energies nouvelles [IFPEN]
Albrieux, Florian [Auteur]
IFP Energies nouvelles [IFPEN]
de Oliveira, Luis Pereira [Auteur]
IFP Energies nouvelles [IFPEN]
Lacoue-Nègre, Marion [Auteur]
IFP Energies nouvelles [IFPEN]
Joly, Jean-François [Auteur]
IFP Energies nouvelles [IFPEN]
Duponchel, Ludovic [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Journal title :

Analytical Chemistry

Volume number :

92

Pages :

2815-2823

Publication date :

2020

HAL domain(s) :

Planète et Univers [physics]/Sciences de la Terre

English abstract : [en]

Eighteen vacuum gas oils have been analyzed by Fourier transform ion cyclotron resonance mass spectrometry considering 6 replicates in three different ionization modes (ESI(+), ESI(-) and APPI(+)) to characterize the ...
Show more >Eighteen vacuum gas oils have been analyzed by Fourier transform ion cyclotron resonance mass spectrometry considering 6 replicates in three different ionization modes (ESI(+), ESI(-) and APPI(+)) to characterize the nitrogen and sulfur compounds contained in these samples. Classical data analysis has been first performed on generated data sets using DBE (Double Bond Equivalents) versus number of carbon atoms (#C) plots in order to observe similarities and differences within the nitrogen and sulfur-containing molecular classes from samples produced by different industrial processes. In a second step, three-way arrays have been generated for each ionization mode considering three dimensions: DBE related to aromaticity, number of carbon atoms related to alkylation and sample. These three-way arrays have then be concatenated using low-level data fusion strategy to obtain a new tensor with three new modes: aromaticity, alkylation, and sample. The PARAFAC method has then been applied for the first time to this three-way data structure. A two components decomposition has allowed us to highlight unique samples with unexpected reactivity behaviors throughout hydrotreatment. The obtained loadings led to the identification of the variables responsible for this specific character. This original strategy has provided a fast visualization tool able to highlight simultaneously the impact of the three ionization modes in order to explain the differences between the samples and compare them.Show less >

Audience :

Non spécifiée

Popular science :

Non

Administrative institution(s) :

ENSCL
CNRS
Université de Lille

Collections :

• Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Research team(s) :

Propriétés magnéto structurales des matériaux (PMSM)

Submission date :

2024-02-21T17:12:04Z
2024-02-23T10:38:49Z
2024-02-23T11:39:47Z