A Temporal Graph Model to Predict Chemical Transformations in Complex Dissolved Organic Matter

Environmental Science & Technology, Год журнала: 2023, Номер 57(46), С. 18116 - 18126

Опубликована: Май 9, 2023

Dissolved organic matter (DOM) is a complex mixture of thousands natural molecules that undergo constant transformation in the environment, such as sunlight induced photochemical reactions. Despite molecular level resolution from ultrahigh mass spectrometry (UHRMS), trends peak intensities are currently only way to follow photochemically changes DOM. Many real-world relationships and temporal processes can be intuitively modeled using graph data structures (networks). Graphs enhance potential value AI applications by adding context interconnections allowing uncovering hidden or unknown sets. We use model link prediction identify transformations DOM photo-oxidation experiment. Our algorithm simultaneously considers educt removal product formation for linked predefined units (oxidation, decarboxylation, etc.). The further weighted extent intensity change clustered on structure groups similar reactivity. capable identifying relevant subject reactions enabling study their time course. approach overcomes previous evaluation limitations mechanistic studies leverages graphs reactivity UHRMS.

Язык: Английский

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Molecular Characteristics and Formation Mechanisms of Unknown Ozonation Byproducts during the Treatment of Flocculated Nanofiltration Leachate Concentrates Using O₃ and UV/O₃ Processes

Environmental Science & Technology, Год журнала: 2023, Номер 57(48), С. 20349 - 20359

Опубликована: Ноя. 9, 2023

Both ozone (O3) and UV/O3 treatment processes can effectively remove organic matter in the flocculated membrane filtration concentrate from landfill leachate, but ozonation byproducts (OBPs) generated remain unknown. Using electrospray ionization-coupled Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS), this study investigated molecular characteristics of unknown OBPs their formation mechanisms during nanofiltration (FNFC) using O3 processes. The results showed that after being treated by processes, average value oxygen-to-carbon ratio (O/Cavg) FNFC increased substantially 0.49 to 0.61-0.64 0.63-0.71, respectively, with an dosage 13.4-54.4 mg/min. main were CHO CHON compounds, which mainly produced through oxygenation (+O2/+O3 -H2+O2), oxidative deamination (-NH3+O2), decyclopropyl (-C3H4), deisopropyl (-C3H6) reactions. hydroxyl radical (•OH) intensify these reactions, resulting abundance a high oxidation degree low weight. at five m/z values fragmented analyzed tandem spectrometry, abundant groups, carboxyl carbonyl groups tentatively identified, presenting potential toxicity aquatic organisms. Due diversity FNFC, lower ΔGCoxo compared natural fulvic acid, toxicity, impact on water environment should be given more attention.

Язык: Английский

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Superior performance of catalytic ozonation on molecular-level transformation of effluent organic matter and self-cleaning property in catalytic ozonation membrane reactor

Applied Catalysis B Environment and Energy, Год журнала: 2023, Номер 338, С. 123076 - 123076

Опубликована: Июль 7, 2023

Язык: Английский

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Impact of effluent organic matter on perfluoroalkyl acid removal from wastewater effluent by granular activated carbon and alternative adsorbents

Water Research, Год журнала: 2023, Номер 241, С. 120105 - 120105

Опубликована: Май 24, 2023

Язык: Английский

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Molecular-level transformation of refractory organic matter during flocculation-ultraviolet/peroxymonosulfate treatment of MBR-treated landfill leachate

Journal of Hazardous Materials, Год журнала: 2022, Номер 443, С. 130086 - 130086

Опубликована: Сен. 28, 2022

Язык: Английский

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Effective control of DBPs formation and membrane fouling in catalytic ozonation membrane reactor for municipal wastewater reclamation

Separation and Purification Technology, Год журнала: 2023, Номер 330, С. 125492 - 125492

Опубликована: Окт. 26, 2023

Язык: Английский

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Direct non-target analysis of dissolved organic matter and disinfection by-products in drinking water with nano-LC-FT-ICR-MS

Environmental Science Water Research & Technology, Год журнала: 2023, Номер 9(6), С. 1729 - 1737

Опубликована: Янв. 1, 2023

Detection of DBPs directly from only 1 μL drinking water provides novel and less biased insights DBP formation their chemical properties.

Язык: Английский

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Evolution of dissolved organic nitrogen chemistry during transportation to the marginal sea: Insights from nitrogen isotope and molecular composition analyses

Water Research, Год журнала: 2023, Номер 249, С. 120942 - 120942

Опубликована: Ноя. 29, 2023

Язык: Английский

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Transformation of dissolved organic matter in membrane-concentrated landfill leachate during Cu-Fenton-biological treatment

Journal of Environmental Management, Год журнала: 2025, Номер 376, С. 124462 - 124462

Опубликована: Фев. 10, 2025

Язык: Английский

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Development of a Nontargeted Algorithm for Per- and Polyfluoroalkyl Substances in the FT-ICR Mass Spectra of Complex Organic Mixtures

Analytical Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Март 6, 2025

The unrivaled mass resolving power and subppm error enable the application of Fourier transform ion cyclotron resonance spectrometry (FT-ICR MS) for nontargeted screening per- polyfluoroalkyl substances (PFAS). Few automated FT-ICR MS methods exist analysis PFAS in solutions containing other dissolved organic matter. In this study, isotopic pattern dynamic homologous series inspection were complementarily employed FTMSDeu algorithm to simultaneously assign chemical formulas molecules, with an overall assignment accuracy 91.2% 1,802 unique their 11,634 formulas. negative effects fluorine-related isobaric isotopes sub-mDa differences on formula natural matter addressed by empirical F/(H + X) rule adoption a threshold number plus number. There 203 one novel formula, C9H6O4S1I1F11, identified fluoropolymer industry-impacted river water sample using our analyzing spectra. Overall, results study highlighted great potential updated high-throughput spectra complex mixtures from real environmental samples.

Язык: Английский

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