Data-Based Chemical Class Regions for Van Krevelen Diagrams

Journal of the American Society for Mass Spectrometry, Journal Year: 2021, Volume and Issue: 33(1), P. 198 - 202

Published: Dec. 7, 2021

Ultrahigh resolution mass spectrometry (UHR-MS) is commonly used to characterize natural organic matter (NOM). The complexity of both NOM and the data set produced make visualization challenging. Van Krevelen diagrams─plots component hydrogen/carbon (H/C) against oxygen/carbon (O/C) elemental ratios─have become a popular way visualize chemical formulas identified by UHR-MS. Different regions on van diagram have been attributed different classes; however, classifications vary between studies lack standard definitions. Here, were obtained from public databases create H/C O/C ranges for amino sugar, carbohydrate, lignin, lipid, peptide, tannin classes diagrams. recommended are presented in table can be adapted any analysis software programs. here agreed reasonably well with previous literature peptide regions. However, region appears at lower ratio values wider range compared studies. herein strongly use as consistent reference points future characterization aid discussion readily compare

Language: Английский

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Advances in Molecular and Microscale Characterization of Soil Organic Matter: Current Limitations and Future Prospects

Environmental Science & Technology, Journal Year: 2022, Volume and Issue: 56(18), P. 12793 - 12810

Published: Aug. 29, 2022

Soil organic matter (SOM) comprises a continuum of materials from granular debris to small molecules and contains more carbon than global vegetation the atmosphere combined. It has remarkable effects on soil ecological functions cycle as well fate pollutants in terrestrial ecosystem. Therefore, characterization SOM is an important topic science, ecology, environmental science. Chemical complexity spatial heterogeneity are by far two biggest challenges our understanding SOM. Recent developments analytical techniques methods provide opportunity reveal composition at molecular level observe its distribution soils micro- nanoscales, which have greatly improved This paper reviews outstanding advances regarding these issues target nontarget analyses comprising marker analysis, ultrahigh-resolution mass spectrometry situ microscopic imaging such synchrotron-based spectromicroscopy, nanoscale secondary ion spectrometry, emerging electron optical techniques. However, current remain unlocking unknown properties We systematically point out limitations technologies outline future prospects for comprehensive paying particular attention concern.

Language: Английский

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Application of Fourier transform ion cyclotron resonance mass spectrometry in molecular characterization of dissolved organic matter

Science China Earth Sciences, Journal Year: 2022, Volume and Issue: 65(12), P. 2219 - 2236

Published: Sept. 28, 2022

Language: Английский

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Formula Assignment Algorithm for Deuterium-Labeled Ultrahigh-Resolution Mass Spectrometry: Implications of the Formation Mechanism of Halogenated Disinfection Byproducts

Analytical Chemistry, Journal Year: 2022, Volume and Issue: 94(3), P. 1717 - 1725

Published: Jan. 12, 2022

Ultrahigh-resolution mass spectrometry (UHR-MS) coupled with isotope labeling has attracted significant attention in elucidating the mechanisms of transformation dissolved organic matter (DOM). Herein, we developed a novel formula assignment algorithm based on deuterium (D)-labeled UHR-MS, namely, FTMSDeu, for first time. This was employed to determine precursor molecules halogenated disinfection byproducts (Xn-DBPs) and evaluate relative contribution electrophilic addition substitution reactions Xn-DBP formation according H/D exchange DOM molecules. Further, tandem homologous-based network analysis used validate accuracy FTMSDeu identification iodinated byproducts. Electrophilic accounted 82-98, 71-89, 43-45% Cl-, Br-, I-containing Xn-DBPs, respectively, indicating dominant role chlorinated low Br I concentrations. The absence putative precursors some Xn-DBPs also suggests that includes secondary (e.g., oxidation hydrolysis) and/or halogens. These findings highlight significance isotopically labeled UHR-MS techniques revealing natural engineered systems.

Language: Английский

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Understanding the biodegradation pathways of azo dyes by immobilized white-rot fungus, Trametes hirsuta D7, using UPLC-PDA-FTICR MS supported by in silico simulations and toxicity assessment

Chemosphere, Journal Year: 2022, Volume and Issue: 313, P. 137505 - 137505

Published: Dec. 8, 2022

Language: Английский

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Molecular composition of dissolved organic matter across diverse ecosystems: Preliminary implications for biogeochemical cycling

Journal of Environmental Management, Journal Year: 2023, Volume and Issue: 344, P. 118559 - 118559

Published: July 5, 2023

Language: Английский

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Probing Molecular-Level Dynamic Interactions of Dissolved Organic Matter with Iron Oxyhydroxide via a Coupled Microfluidic Reactor and an Online High-Resolution Mass Spectrometry System

Environmental Science & Technology, Journal Year: 2023, Volume and Issue: 57(7), P. 2981 - 2991

Published: Feb. 7, 2023

The interactions between dissolved organic matter (DOM) and iron (Fe) oxyhydroxide are crucial in regulating the biogeochemical cycling of nutrients elements, including preservation carbon soils. mechanisms DOM molecular assembly on mineral surfaces have been extensively studied at mesoscale with equilibrium experiments, yet molecular-level evolution DOM-mineral interface under dynamic interaction conditions is not fully understood. Here, we designed a microfluidic reactor coupled an online solid phase extraction (SPE)-LC-QTOF MS system to continually monitor changes composition during flowing contact Fe circumneutral pH, which simulates soil minerals interacting constant input. Time-series UV-visible absorption spectra mass spectrometry data showed that after aromatic moieties were first preferentially sequestered by pristine surface, adsorption nonaromatic molecules greater hydrophobicity, lower acidity, weights (<400) from new solutions was favored. This accompanied transition surface chemistry-dominated organic-organic interaction-dominated adsorption. These findings provide direct evidence zonal model taking dynamics interfacial into consideration. study also shows microfluidics high-resolution (HRMS) promising experimental platform for probing microscale environmental integrating situ reactions, sample pretreatment, automatic analysis.

Language: Английский

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Unique dissolved organic matter molecules and microbial communities in rhizosphere of three typical crop soils and their significant associations based on FT-ICR-MS and high-throughput sequencing analysis

The Science of The Total Environment, Journal Year: 2024, Volume and Issue: 919, P. 170904 - 170904

Published: Feb. 12, 2024

Language: Английский

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Chemodiversity of Dissolved Organic Matter and Its Molecular Changes Driven by Rhizosphere Activities in Fe Ore Tailings Undergoing Eco-Engineered Pedogenesis

Environmental Science & Technology, Journal Year: 2021, Volume and Issue: unknown

Published: Sept. 27, 2021

Dissolved organic matter (DOM) plays an important role in soil structure and biogeochemical function development, which are fundamental for the eco-engineering of tailings-soil formation to underpin sustainable tailings rehabilitation. In present study, we have characterized DOM composition its molecular changes alkaline Fe ore tailing primed with (OM) amendment plant colonization. The results demonstrated that microbial OM decomposition dramatically increased richness average weight, as well degree unsaturation, aromaticity, oxidation tailings. Plant colonization drove shifts by depleting unsaturated compounds a high value nominal state carbon (NOSC), such tannin-like carboxyl-rich polycyclic-like compounds. This may be partially related their sequestration secondary Fe-Si minerals formed from rhizosphere-driven mineral weathering. Furthermore, also resulted plant-regulated community changes, further influenced molecules through microbial-DOM interactions. These findings contribute understanding biogeochemistry ecofunctionality during early pedogenesis driven input pioneer plant/microbial colonization, providing basis development strategies technologies toward formation.

Language: Английский

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The transformation of dissolved organic matter and formation of halogenated by-products during electrochemical advanced oxidation pretreatment for shale gas produced water

Journal of Hazardous Materials, Journal Year: 2023, Volume and Issue: 455, P. 131614 - 131614

Published: May 10, 2023

Language: Английский

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