Non-target analysis of Danish wastewater treatment plant effluent: Statistical analysis of chemical fingerprinting as a step toward a future monitoring tool

Marie Rønne Aggerbeck; Emil Egede Frøkjær; Anders Johansen; Lea Ellegaard-Jensen; Lars Hestbjerg Hansen; Martin Hansen

doi:10.1016/j.envres.2024.119242

Non-target analysis of Danish wastewater treatment plant effluent: Statistical analysis of chemical fingerprinting as a step toward a future monitoring tool

Marie Rønne Aggerbeck^*, Emil Egede Frøkjær, Anders Johansen, Lea Ellegaard-Jensen, Lars Hestbjerg Hansen, Martin Hansen^*

^*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Abstract

In an attempt to discover and characterize the plethora of xenobiotic substances, this study investigates chemical compounds released into the environment with wastewater effluents. A novel non-targeted screening methodology based on ultra-high resolution Orbitrap mass spectrometry and nanoflow ultra-high performance liquid chromatography together with a newly optimized data-processing pipeline were applied to effluent samples from two state-of-the-art and one small wastewater treatment facility. In total, 785 molecular structures were obtained, of which 38 were identified as single compounds, while 480 structures were identified at a putative level. Most of these substances were therapeutics and drugs, present as parent compounds and metabolites. Using R packages Phyloseq and MetacodeR, originally developed for bioinformatics, significant differences in xenobiotic presence in the wastewater effluents between the three sites were demonstrated.

Original language	English
Article number	119242
Journal	Environmental Research
Volume	257
Number of pages	11
ISSN	0013-9351
DOIs	https://doi.org/10.1016/j.envres.2024.119242
Publication status	Published - Sept 2024

Keywords

Chemical classes
Drugs of abuse
Industry chemicals
Metabolites
Multivariate statistics
Non-target analysis
Pesticides
Pharmaceuticals
Phyloseq
Suspect screening

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10.1016/j.envres.2024.119242Licence: CC BY

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title = "Non-target analysis of Danish wastewater treatment plant effluent: Statistical analysis of chemical fingerprinting as a step toward a future monitoring tool",

abstract = "In an attempt to discover and characterize the plethora of xenobiotic substances, this study investigates chemical compounds released into the environment with wastewater effluents. A novel non-targeted screening methodology based on ultra-high resolution Orbitrap mass spectrometry and nanoflow ultra-high performance liquid chromatography together with a newly optimized data-processing pipeline were applied to effluent samples from two state-of-the-art and one small wastewater treatment facility. In total, 785 molecular structures were obtained, of which 38 were identified as single compounds, while 480 structures were identified at a putative level. Most of these substances were therapeutics and drugs, present as parent compounds and metabolites. Using R packages Phyloseq and MetacodeR, originally developed for bioinformatics, significant differences in xenobiotic presence in the wastewater effluents between the three sites were demonstrated.",

keywords = "Chemical classes, Drugs of abuse, Industry chemicals, Metabolites, Multivariate statistics, Non-target analysis, Pesticides, Pharmaceuticals, Phyloseq, Suspect screening",

author = "Aggerbeck, {Marie R{\o}nne} and Fr{\o}kj{\ae}r, {Emil Egede} and Anders Johansen and Lea Ellegaard-Jensen and Hansen, {Lars Hestbjerg} and Martin Hansen",

note = "Publisher Copyright: {\textcopyright} 2024 The Authors",

year = "2024",

month = sep,

doi = "10.1016/j.envres.2024.119242",

language = "English",

volume = "257",

journal = "Environmental Research",

issn = "0013-9351",

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Non-target analysis of Danish wastewater treatment plant effluent: Statistical analysis of chemical fingerprinting as a step toward a future monitoring tool. / Aggerbeck, Marie Rønne ; Frøkjær, Emil Egede ; Johansen, Anders et al.
In: Environmental Research, Vol. 257, 119242, 09.2024.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

TY - JOUR

T1 - Non-target analysis of Danish wastewater treatment plant effluent

T2 - Statistical analysis of chemical fingerprinting as a step toward a future monitoring tool

AU - Aggerbeck, Marie Rønne

AU - Frøkjær, Emil Egede

AU - Johansen, Anders

AU - Ellegaard-Jensen, Lea

AU - Hansen, Lars Hestbjerg

AU - Hansen, Martin

PY - 2024/9

Y1 - 2024/9

N2 - In an attempt to discover and characterize the plethora of xenobiotic substances, this study investigates chemical compounds released into the environment with wastewater effluents. A novel non-targeted screening methodology based on ultra-high resolution Orbitrap mass spectrometry and nanoflow ultra-high performance liquid chromatography together with a newly optimized data-processing pipeline were applied to effluent samples from two state-of-the-art and one small wastewater treatment facility. In total, 785 molecular structures were obtained, of which 38 were identified as single compounds, while 480 structures were identified at a putative level. Most of these substances were therapeutics and drugs, present as parent compounds and metabolites. Using R packages Phyloseq and MetacodeR, originally developed for bioinformatics, significant differences in xenobiotic presence in the wastewater effluents between the three sites were demonstrated.

AB - In an attempt to discover and characterize the plethora of xenobiotic substances, this study investigates chemical compounds released into the environment with wastewater effluents. A novel non-targeted screening methodology based on ultra-high resolution Orbitrap mass spectrometry and nanoflow ultra-high performance liquid chromatography together with a newly optimized data-processing pipeline were applied to effluent samples from two state-of-the-art and one small wastewater treatment facility. In total, 785 molecular structures were obtained, of which 38 were identified as single compounds, while 480 structures were identified at a putative level. Most of these substances were therapeutics and drugs, present as parent compounds and metabolites. Using R packages Phyloseq and MetacodeR, originally developed for bioinformatics, significant differences in xenobiotic presence in the wastewater effluents between the three sites were demonstrated.

KW - Chemical classes

KW - Drugs of abuse

KW - Industry chemicals

KW - Metabolites

KW - Multivariate statistics

KW - Non-target analysis

KW - Pesticides

KW - Pharmaceuticals

KW - Phyloseq

KW - Suspect screening

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DO - 10.1016/j.envres.2024.119242

M3 - Journal article

C2 - 38821457

AN - SCOPUS:85196367476

SN - 0013-9351

VL - 257

JO - Environmental Research

JF - Environmental Research

M1 - 119242

ER -

Non-target analysis of Danish wastewater treatment plant effluent: Statistical analysis of chemical fingerprinting as a step toward a future monitoring tool

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Keywords

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