Molecular formula assignment of dissolved organic matter by ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry using two non-targeted data processing approaches: A case study from recirculating aquaculture systems.

Autor: Aguilar-Alarcón P; Department of Chemistry, Norwegian University of Science and Technology, Høgskoleringen 1, 7491, Trondheim, Norway; Catalan Institute for Water Research (ICRA), Scientific and Technological Park of the University of Girona, H2O Building, C/Emili Grahit, 101, E17003, Girona, Spain; University of Girona, 17071, Girona, Spain. Electronic address: patricia.a.aguilar.alarcon@ntnu.no., Gonzalez SV; Department of Chemistry, Norwegian University of Science and Technology, Høgskoleringen 1, 7491, Trondheim, Norway., Mikkelsen Ø; Department of Chemistry, Norwegian University of Science and Technology, Høgskoleringen 1, 7491, Trondheim, Norway., Asimakopoulos AG; Department of Chemistry, Norwegian University of Science and Technology, Høgskoleringen 1, 7491, Trondheim, Norway.
Jazyk: angličtina
Zdroj: Analytica chimica acta [Anal Chim Acta] 2024 Feb 01; Vol. 1288, pp. 342128. Date of Electronic Publication: 2023 Dec 13.
DOI: 10.1016/j.aca.2023.342128
Abstrakt: Background: The accumulation of dissolved organic matter (DOM) poses an issue in the management of the water quality from recirculating aquaculture systems (RAS), but its characterization is often not detailed enough to understand the DOM transformations in RAS. In this study, we investigated the application of two distinct non-targeted data processing approaches using ultra-performance liquid chromatography (UPLC) with quadrupole time-of-flight mass spectrometry (QTOF-MS) and two software with different algorithmic designs: PetroOrg and Progenesis QI to accurately characterize the molecular composition of DOM in RAS by UPLC-QTOF-MS.
Results: The UPLC-QTOF-MS resolution in combination with PetroOrg and Progenesis QI software successfully assigned 912 and 106 unique elemental compositions, respectively, including compounds containing carbon, hydrogen, and oxygen (CHO) and nitrogen-containing CHO compounds (CHON), in the DOM samples from RAS. The results of these two distinct data processing approaches were consistent with the list of DOM formulas from RAS identified by higher resolution mass spectrometry techniques confirming their reliability. PetroOrg approach revealed only compositional information in the DOM samples from RAS, while Progenesis QI in addition to identifying new elemental compositions, increased their chemical space by giving information about their polarity and their possible key structures. DOM samples from RAS were found to be rich in unsaturated CHO compounds, with tentatively key structures of terpenoids with medium polarity indicating natural origins in their composition. The analysis also revealed probable structures of sucrose fatty acid esters and polyethylene glycol, indicating anthropogenic sources.
Significance and Novelty: The combination of these two non-targeted data processing approaches significantly improves the characterization of the complex mixture of DOM from RAS by UPLC-QTOF-MS reporting for the first time accurate DOM results in terms of its composition, while proposing its key structures. The presented methods can also be used to analyze different DOM samples with other HRMS techniques and software.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2023 The Authors. Published by Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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