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Brun, C.* ; Flahou, T.* ; Harir, M. ; Panagiotopoulos, C.* ; Schmitt-Kopplin, P. ; Schramm, S.* ; Bridoux, M.C.*

Comparison of Orbitrap and Fourier transform ion cyclotron resonance mass spectrometry for the analysis of dissolved organic matter.

Environ. Chem. Lett., DOI: 10.1007/s10311-026-01922-2 (2026)
DOI
Open Access Green möglich sobald Postprint bei der ZB eingereicht worden ist.
Dissolved organic matter plays a central role in climate regulation, pollutant transport, and ecosystem functioning, yet its detailed molecular composition remains poorly resolved. Fourier transform mass spectrometry instruments reveal unprecedented molecular information, but it is unclear whether molecular fingerprints obtained from different types of instruments are comparable. Here, we compared two Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR) instruments, operating at 7 and 12 Tesla (T), and an ultrahigh-resolution Orbitrap system, using electrospray ionization and atmospheric pressure photoionization for the analysis of marine, riverine, groundwater, and terrestrial dissolved organic matter. Results show that all instruments achieved mass accuracies below 0.2 ppm after internal recalibration, and resolved sub-3.4 mDa mass differences, indicating that observed differences were not primarily driven by calibration quality. Nonetheless, the instruments sampled distinct molecular windows. Specifically, in electrospray ionization, FT-ICR mass spectrometry datasets extended toward higher masses, with the 12T instrument centered near m/z 470 and the 7T instrument showing an additional high-mass mode near m/z 765, whereas the Orbitrap produced a narrower distribution centered near m/z 400. In photoionization, the Orbitrap extended furthest toward low masses, especially between m/z 100 and 250. More than 3000 compounds were reproducibly detected across most samples and instruments, and 51% of assigned molecular formulae were shared by all three platforms. Despite instrument-specific detection biases, Van Krevelen analysis and principal component analysis consistently separated samples by environmental source, with groundwater and peatland fulvic acid forming distinct compositional endmembers. These results show that Orbitrap and FT-ICR MS provide complementary molecular views of dissolved organic matter.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter Orbitrap ; Fourier Transform Ion Cyclotron Resonance ; Mass Spectrometry ; Analytical Chemistry (journal) ; Dissolved Organic Carbon ; Electrospray Ionization ; Selected Ion Monitoring ; Fourier Transform; Solid-phase Extraction; Carbon Storage; Soils; Dynamics
ISSN (print) / ISBN 1610-3653
e-ISSN 1610-3661
Zeitschrift Environmental Chemistry Letters
Verlag Springer
Verlagsort Picassoplatz 4, Basel, 4052, Switzerland
Begutachtungsstatus Peer reviewed
Institut(e) Research Unit BioGeoChemistry and Analytics (BGC)