UPLC Orbitrap MS/MS-based fingerprints of dissolved organic matter in waste leachate driven by waste age

Qiu, Junjie; Lü, Fan; Zhang, Hua; Liu, Wanying; Chen, Junlan; Deng, Yingtao; Shao, Liming

doi:10.1016/j.jhazmat.2019.121205

Cited by 35 publications

(17 citation statements)

References 56 publications

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“…In order to gain insight in the composition of EfOM, it can be fractionated by, for example, particle size using membranes, or by functional groups using resins. Additionally, fingerprinting methods such as LC-OCD or novel MS-based fingerprinting can be used to elucidate EfOM structure (Her et al 2002;Qiu et al 2020). Although, for fingerprinting techniques, it is not possible to collect different parts of the OM separately and conduct experiments regarding their specific behavior.…”

Section: Introductionmentioning

confidence: 99%

Optimizing Micropollutant Removal by Ozonation; Interference of Effluent Organic Matter Fractions

Gijn

Sohier

Maasdam

et al. 2021

Ozone: Science & Engineering

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Ozonation for micropollutant removal from wastewater treatment plant effluent is energy and costintensive because of competition between background organic matter and micropollutants. This study aims to elucidate the interference of different organic matter fractions during the ozonation of micropollutants. Wastewater treatment plant effluent was fractionated using membranes and XAD-8 resin. All membrane and resin fractions were spiked with 18 micropollutants (2 µg/L) and ozonated with 0.25, 0.5 and 1 g O 3 /g TOC. Results show that these fractions differ in their interference with the ozonation of micropollutants. Interference was lower in the smallest size fraction (<1 kDa) than in all other fractions for micropollutants with low and medium ozone reactivity. The hydrophobic neutrals and hydrophilics resin factions showed a high interference for ozonation of micropollutants with medium and high ozone reactivity, respectively. The four parameters that were analyzed (specific UV absorbance at 254 nm, fluorescence, chemical oxygen demand and nitrite) could not elucidate the differences in micropollutant removal. Still, we conclude that understanding the type of organic matter present in the matrix, is essential to optimize micropollutant ozonation and other tertiary micropollutant removal treatments.

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Section: Introductionmentioning

confidence: 99%

Optimizing Micropollutant Removal by Ozonation; Interference of Effluent Organic Matter Fractions

Gijn

Sohier

Maasdam

et al. 2021

Ozone: Science & Engineering

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“…After extraction, HR-MS is typically utilized to obtain molecular information of compounds that are accessible for electrospray ionization within the seawater samples (Patriarca et al 2020a). Recently, high-resolution Orbital ion trap mass spectrometers have been employed for NTA of DOM in part because their fast scan speed (e.g., less than 1 Hz @ R = 100,000) enables direct coupling with ultra-high-performance liquid chromatography (UHPLC) (Hawkes et al 2018b;Patriarca et al 2020b) and tandem mass spectrometry (MS/MS) (Petras et al 2017;Hawkes et al 2018a;Qiu et al 2020). Along with improved data acquisition, recent advancements in MS analysis such as feature-based molecular networking in the Global Natural Product Social Molecular Networking (GNPS) environment have greatly improved the capability to annotate numerous chemical compounds from MS/MS spectra, including molecular formula assignment, structure and class annotations with fragmentation trees and other in silico MS/MS search algorithms, and statistical significance estimations (Ruttkies et al 2016;Wang et al 2016;Scheubert et al 2017;da Silva et al 2018;Dührkop et al 2019Dührkop et al , 2021Ludwig et al 2020;Nothias et al 2020;Schmid et al 2021).…”

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confidence: 99%

Assessment of styrene‐divinylbenzene polymer (PPL) solid‐phase extraction and non‐targeted tandem mass spectrometry for the analysis of xenobiotics in seawater

Cancelada

Torres

Luna

et al. 2021

Limnology & Ocean Methods

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Anthropogenic imprints have become a fundamental part of most ecosystems. Our chemical footprint is often detected using targeted approaches, whereas xenobiotics are embedded within the large pool of dissolved metabolites, altered by biotic and abiotic mechanisms. Thus, it is necessary to simultaneously study anthropogenic signals entwined with the variety of organic signatures that exist in aquatic environments. However, methods for non-targeted analysis of natural metabolites are not always well suited for the analysis of pollutants. Here, we report the reassessment of styrene-divinylbenzene polymer-based Priority PolLutant (PPL) solidphase extraction (PPL-SPE), which is typically used to extract marine dissolved organic matter (DOM) for biogeochemical studies, to analyze a set of xenobiotics commonly observed in coastal North Pacific seawater. After PPL extraction and analysis by nontargeted liquid chromatography tandem mass spectrometry (LC-MS/MS), we successfully detected 23 out of 25 selected pharmaceuticals, personal care products, biocides, perfluorocarbons, and polymer additives in a complex marine DOM sample using positive and negative electrospray ionization. We tested two pH conditions to mimic typical marine DOM extraction studies and found mean recovery rates of xenobiotics were approximately 10% higher in seawater pH (pH ~8) than in acidified samples (pH ~2) for both negative and positive modes, although overall, mean recovery rates were 10% lower in negative mode. Our results indicate that PPL-SPE in combination with non-targeted LC-MS/MS is capable of capturing the tested set of xenobiotics, thus allowing the repurposing of biogeochemical sampling strategies as well as existing DOM samples and MS data for the subsequent assessment of anthropogenic impacts in marine environments.

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“…Molecular information contains results regarding accurate weights of quasi-molecular ions acquired by HRMS . It is normally determined by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), electrostatic axially harmonic orbital trapping mass spectrometry (Orbitrap MS), and time-of-flight mass spectrometry (TOF MS) . FT-ICR MS has been the favorite one due to the highest MS resolution, while Orbitrap MS and TOF MS are usually online coupled with liquid chromatography (LC) to serve for metabonomics and exposomics. , Additionally, Orbitrap MS has better precision and accuracy than TOF MS in molecular information analysis …”

Section: Introductionmentioning

confidence: 99%

A Novel 4-Set Venn Diagram Model Based on High-Resolution Mass Spectrometry To Monitor Wastewater Treatment

Qiu

Lü

et al. 2022

Environ. Sci. Technol.

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A 4-set Venn diagram model oriented to high-resolution mass spectrometry (HRMS) data was developed to decipher the fate of dissolved organic matters (DOM) in three-stage continuous wastewater treatment processes. In total, 24 typical wastewater treatment modes conceptualized into a combination of three stages were generalized so that this model can be applied to all common types of actual wastewater treatment processes. As a result, eight kinds of native DOM and seven kinds of wastewater-produced (WW-produced) DOM separately represented by each proper subset of the 4-set Venn diagram could be identified so as to offer a molecular profile of DOM transformation. The 15 proper subsets of the 4-set Venn diagram could then explain how different wastewater treatment units work. Transformation rates of each DOM molecular formula can be estimated as a semiquantitative result. We further discussed the relationship between the transformation rates and proper subsets. As a proof of concept, the 4-set Venn diagram model was successfully applied in a complicated full-scale mature leachate treatment process with nine treatment units. This model can help to overcome the challenging task of data mining when applying HRMS and reduce the workload of data screening in the subsequent structural annotation.

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UPLC Orbitrap MS/MS-based fingerprints of dissolved organic matter in waste leachate driven by waste age

Cited by 35 publications

References 56 publications

Optimizing Micropollutant Removal by Ozonation; Interference of Effluent Organic Matter Fractions

Optimizing Micropollutant Removal by Ozonation; Interference of Effluent Organic Matter Fractions

Assessment of styrene‐divinylbenzene polymer (PPL) solid‐phase extraction and non‐targeted tandem mass spectrometry for the analysis of xenobiotics in seawater

A Novel 4-Set Venn Diagram Model Based on High-Resolution Mass Spectrometry To Monitor Wastewater Treatment

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