High-resolution mass spectrometry strategies for the investigation of dissolved organic matter

Hawkes, Jeffrey A.; Kew, Will

doi:10.1016/b978-0-12-818896-5.00004-1

Cited by 6 publications

(3 citation statements)

References 146 publications

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“…Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS) offers an extremely low detection limit and high resolution and thus can be used for untargeted analysis of complex mixtures, bypassing the customary chromatographic step. A number of FT-ICR MS methods for complex mixture analysis have been reviewed extensively. − Untargeted FT-ICR MS analysis mostly focused on the analysis of natural organic matter, − but has also been applied to other complex matrices such as beverages − and crude oil. − …”

Section: Introductionmentioning

confidence: 99%

MS and NMR Analysis of Isotopically Labeled Chloramination Disinfection Byproducts: Hyperlinks and Chemical Reactions

Sakas,

Kitson,

Bell

et al. 2024

Anal. Chem.

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FT-ICR MS and NMR analysis of an isotopically labeled complex mixture of water disinfection byproducts formed by chloramine disinfection of model phenolic acids is described. A new molecular formula assignment procedure using the CoreMS Python library able to assign isotopically enriched formulas is proposed. Statistical analysis of the assigned formulas showed that the number of compounds, the diversity of the mixture, and the chlorine count increase during the chloramination reaction. The complex reaction mixture was investigated as a network of reactions using PageRank and Reverse PageRank algorithms. Independent of the MS signal intensities, the PageRank algorithm calculates the formulas with the highest probability at convergence of the reaction; these were chlorinated and nitrated derivatives of the starting materials. The Reverse PageRank revealed that the most probable chemical transformations in the complex mixture were chlorination and decarboxylation. These agree with the data obtained from INADEQUATE NMR spectra and literature data, indicating that this approach could be applied to gain insight into reactions pathways taking place in complex mixtures without any prior knowledge.

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Section: Introductionmentioning

confidence: 99%

MS and NMR Analysis of Isotopically Labeled Chloramination Disinfection Byproducts: Hyperlinks and Chemical Reactions

Sakas,

Kitson,

Bell

et al. 2024

Anal. Chem.

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“…Fourier transform mass spectrometry (FT-MS) offers the resolution and mass accuracy necessary for the molecular characterization of chemical species contained within complex mixtures. − It is routinely used in the analysis of natural organic matter, , food and beverages, , or petroleum fractions …”

Section: Introductionmentioning

confidence: 99%

PyKrev: A Python Library for the Analysis of Complex Mixture FT-MS Data

Kitson

Kew

Wen

et al. 2021

J. Am. Soc. Mass Spectrom.

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In this paper, we present PyKrev, a Python library for the analysis of complex mixture Fourier transform mass spectrometry (FT-MS) data. PyKrev is a comprehensive suite of tools for analysis and visualization of FT-MS data after formula assignment has been performed. These comprise formula manipulation and calculation of chemical properties, intersection analysis between multiple lists of formulas, calculation of chemical diversity, assignment of compound classes to formulas, multivariate analysis, and a variety of visualization tools producing van Krevelen diagrams, class histograms, PCA score, and loading plots, biplots, scree plots, and UpSet plots. The library is showcased through analysis of hot water green tea extracts and Scotch whisky FT-ion cyclotron resonance-MS data sets. PyKrev addresses the lack of a single, cohesive toolset for researchers to perform FT-MS analysis in the Python programming environment encompassing the most recent data analysis techniques used in the field.

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“…4,5 The diverse sources and molecular interactions of DOM with its abiotic and biotic environment mirror ecosystem functioning and ecosystem services [6][7][8][9] that form the basis for sustainable ecosystem management. [10][11][12] Despite significant advances in ultrahigh-resolution mass spectrometry (FTMS) 13,14 and nuclear magnetic resonance spectroscopy 15 , scientists still struggle to decode this information on the molecular level [16][17][18] , and novel approaches to identify distinct process markers are required.…”

Section: Introductionmentioning

confidence: 99%

Mass difference matching crystallizes hidden molecular structures of dissolved organic matter from ultrahigh-resolution tandem mass spectra

Simon

Petras

Roth

et al. 2021

Preprint

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Ultrahigh-resolution mass spectrometry has revealed unprecedented detail of natural complex mixtures such as dissolved organic matter (DOM) on a molecular formula level but we lack information on the underlying structural complexity for full-scale identification. We applied a novel approach to decipher DOM’s characteristic chimeric tandem mass (MS2) spectra that represent multiple precursors of the same nominal mass. We calculated mass difference (Δm) matrices from precursor and product ions and matched them with reference Δm’s from 11280 library MS2 spectra and molecular structures. We found 1) indication for the presence of degraded phenolic plant metabolites, unknown N- and S-containing molecules, and missing elements in formula annotation, 2) weak support for postulated Van Krevelen structural domains, 3) multiple significant links between precursor properties, Δm matches, and chemodiversity. Our paper highlights Δm matching by MS2 as a promising tool to reveal novel structural information and molecular ecosystem imprints in complex mixtures like DOM.

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High-resolution mass spectrometry strategies for the investigation of dissolved organic matter

Cited by 6 publications

References 146 publications

MS and NMR Analysis of Isotopically Labeled Chloramination Disinfection Byproducts: Hyperlinks and Chemical Reactions

MS and NMR Analysis of Isotopically Labeled Chloramination Disinfection Byproducts: Hyperlinks and Chemical Reactions

PyKrev: A Python Library for the Analysis of Complex Mixture FT-MS Data

Mass difference matching crystallizes hidden molecular structures of dissolved organic matter from ultrahigh-resolution tandem mass spectra

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