Data mining strategies of molecular information for inspecting wastewater treatment by using UHRMS

Qiu, Junjie; Lü, Fan; Zhang, Hua; Shao, Liming

doi:10.1016/j.teac.2021.e00134

Cited by 16 publications

(19 citation statements)

References 96 publications

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“…It suggests that the 4-set Venn diagram model is the generalized form of the 3-set Venn diagram. 5,27 Furthermore, even though ω i,1 , ω i,2 , and ω i,3 cannot be equal to 1, the eqs 7 and 8 of the subset yzw can involve the transformation of all the proper subsets of WW-produced DOM. For example, ω i,1 → − ∞ and ω i,3 → − ∞ contribute to ω i,2 → 1 according to eq (S16), which renders the subset yzw convergent to the subset yw.…”

Section: Relationship Between Transformation Rates and The 4-set Venn...mentioning

confidence: 83%

“…26 Data mining is the core step in the application of molecular information analysis. 27 Data sets of HRMS contain thousands of variates (i.e., molecular formulas). 28 Generally, a correlation analysis or multivariate dimensionality reduction analysis is applied to determine the similarity among wastewater samples and calculate the relative coefficients with environmental factors.…”

Section: Introductionmentioning

confidence: 99%

“…Previously, we proposed a generalized Venn diagram model to distinguish native and WW-produced DOM, suitable for sample sets of n = 2 or 3, for example, to compare the influent and effluent of a two-stage continuous reactor. 5,27 When it comes to the scenario of sample sets of n = 4, it becomes quite awkward because n = 4 is the floor level of sample size for correlation analysis. Researchers can feasibly link the interpretations of each proper subset of the Venn diagram to the actual wastewater treatment process.…”

Section: Introductionmentioning

confidence: 99%

“…Researchers can feasibly link the interpretations of each proper subset of the Venn diagram to the actual wastewater treatment process. 5,27 The number of proper subsets of 2-set and 3-set Venn diagrams is 3 (i.e., 2 2 − 1) and 7 (i.e., 2 3 − 1), respectively. Nevertheless, the number of proper subsets in the 4-set Venn diagram is up to 15 (i.e., 2 4 − 1), which makes it challenging and complicated to identify the significance of each proper subset due to the exponentially increasing complexity.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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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Section: Relationship Between Transformation Rates and The 4-set Venn...mentioning

confidence: 83%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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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show abstract

“…Thus, classifications based on O/C and H/C ratios, while still useful for comparison purposes, should be interpreted with caution as highlighted by recent literature. 64,65 An inspection of Figure 4b indicates an almost identical distribution of compound classes, dominated by lignin-like and condensed HC-like structures, between the PW-DOM and HW-E samples. Similar distributions were observed previously in peat PW-DOM MS studies, 20,34 however, here a greater number of condensed hydrocarbons, aliphatics and carbohydrates were observed.…”

Section: ■ Materials and Methodsmentioning

confidence: 95%

High-Resolution Molecular-Level Characterization of a Blanket Bog Peat Profile

Trifirò

York

Bell

2021

Environ. Sci. Technol.

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To understand peatland carbon-cycling processes ultimately requires the ability to track changes occurring on the molecular-level. In this study, we profile a peat core taken from the world’s largest blanket bog, Flow Country, Scotland, using physicochemical properties, ATR-FTIR, solid/liquid-state NMR, and solid/liquid-state FT-ICR-MS. Air-dried peat and labile and recalcitrant peat extracts, including pore water dissolved organic matter (PW-DOM), are analyzed and the merits of each technique are discussed. Solid-state NMR demonstrated changing distribution of compound classes with core depth and water table, the latter not picked up by IR. Liquid-state NMR and MS both demonstrated variations in molecular composition along the core depth in all phases and extracts. Contrary to previous reports, the composition of PW-DOM varied with depth. Major compounds, some previously unreported, identified by 1D/2D NMR occurred throughout the core, suggesting the existence of hot spots of microbial activity/compound accumulation. Offering complementary views, the techniques provided evidence of gradual molecular level changes with age, zonation due to the water table, and hot spots due to microbial activity. This study provides new insights into the molecular signatures of peat layers and establishes the foundation for examining peat function and health at the molecular-level.

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Molecular diversity of liquid digestate from anaerobic digestion plants for biogenic waste

Huang

Qiu

et al. 2022

Bioresource Technology

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Data mining strategies of molecular information for inspecting wastewater treatment by using UHRMS

Cited by 16 publications

References 96 publications

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

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

High-Resolution Molecular-Level Characterization of a Blanket Bog Peat Profile

Molecular diversity of liquid digestate from anaerobic digestion plants for biogenic waste

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