Mapping the Limits of Passive Samplers in Water: Chemical Space
Coverage Using Nontargeted Liquid
Chromatography-High-Resolution Mass Spectrometry (LC-HRMS)
Analysis

J 2025

Mapping the Limits of Passive Samplers in Water: Chemical Space Coverage Using Nontargeted Liquid Chromatography-High-Resolution Mass Spectrometry (LC-HRMS) Analysis

CETL, Pavla; Mats TYSKLIND; Elena GOLOSOVSKAIA; Katerina GRABICOVA; Branislav VRANA et al.

Základní údaje

Originální název

Mapping the Limits of Passive Samplers in Water: Chemical Space Coverage Using Nontargeted Liquid Chromatography-High-Resolution Mass Spectrometry (LC-HRMS) Analysis

Autoři

CETL, Pavla ; Mats TYSKLIND; Elena GOLOSOVSKAIA; Katerina GRABICOVA; Branislav VRANA a Roman GRABIC

Vydání

ACS ES&T WATER, WASHINGTON, AMER CHEMICAL SOC, 2025, 2690-0637

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10503 Water resources

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 4.300 v roce 2024

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/25:00142684

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

POCIS; Speedisk; pharmaceuticals; pesticides; suspect screening; molecular descriptor; multivariate characterization; o-DGT

Štítky

143180, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 20. 2. 2026 09:27, Mgr. Michaela Hylsová, Ph.D.

Anotace

V originále

Passive sampling (PS) combined with nontargeted analysis provides a time-representative picture of contaminants in water that are not covered by conventional monitoring. This innovative approach was further enhanced by chemical space modeling to predict the chemical space captured by passive samplers. In this study, three passive samplers for polar compounds, i.e., POCIS, hydrogel-based passive sampler (HPS), and Speedisk, were deployed in municipal wastewater treatment plant effluent and analyzed by liquid chromatography-high-resolution mass spectrometry (LC-HRMS) with data-independent acquisition (DIA). Compounds identified by suspect screening were used together with target compounds to map the sampled chemical space using a multivariate analysis of 1686 compounds and 31 physicochemical descriptors. In total, 216 unique compounds were identified, including 127 compounds from suspect screening, of which 61 were not covered by targeted analysis. A similar number of compounds were detected in all three passive samplers, indicating a surprisingly similar sampled chemical space. Using chemical space mapping, a chemical domain of 1150 compounds within the molar mass range of 150-600 was identified to be sampled by PS with 95% confidence. This novel approach emphasizes combining analytical and modeling tools to provide deeper insight into the limitations of passive sampler coverage.

Návaznosti

GX20-04676X, projekt VaV

Název: Holistická charakterizace expozice a potenciálních účinků komplexních směsí chemických látek ve vodním prostředí

Investor: Grantová agentura ČR, Holistická charakterizace expozice a potenciálních účinků komplexních směsí chemických látek ve vodním prostředí

90269, velká výzkumná infrastruktura

Název: RECETOX RI II

Citovat

CETL, Pavla; Mats TYSKLIND; Elena GOLOSOVSKAIA; Katerina GRABICOVA; Branislav VRANA a Roman GRABIC. Mapping the Limits of Passive Samplers in Water: Chemical Space Coverage Using Nontargeted Liquid Chromatography-High-Resolution Mass Spectrometry (LC-HRMS) Analysis. ACS ES&T WATER. WASHINGTON: AMER CHEMICAL SOC, 2025, roč. 5, č. 10, s. 5928-5937. ISSN 2690-0637. Dostupné z: https://doi.org/10.1021/acsestwater.5c00565.

@article{2535224,
   author = {Cetl, Pavla and Tysklind, Mats and Golosovskaia, Elena and Grabicova, Katerina and Vrana, Branislav and Grabic, Roman},
   article_location = {WASHINGTON},
   article_number = {10},
   doi = {https://doi.org/10.1021/acsestwater.5c00565},
   keywords = {POCIS; Speedisk; pharmaceuticals; pesticides; suspect screening; molecular descriptor; multivariate characterization; o-DGT},
   language = {eng},
   issn = {2690-0637},
   journal = {ACS ES&T WATER},
   title = {Mapping the Limits of Passive Samplers in Water: Chemical Space Coverage Using Nontargeted Liquid Chromatography-High-Resolution Mass Spectrometry (LC-HRMS) Analysis},
   url = {https://pubs.acs.org/doi/10.1021/acsestwater.5c00565},
   volume = {5},
   year = {2025}
}

TY  - JOUR
ID  - 2535224
AU  - Cetl, Pavla - Tysklind, Mats - Golosovskaia, Elena - Grabicova, Katerina - Vrana, Branislav - Grabic, Roman
PY  - 2025
TI  - Mapping the Limits of Passive Samplers in Water: Chemical Space Coverage Using Nontargeted Liquid Chromatography-High-Resolution Mass Spectrometry (LC-HRMS) Analysis
JF  - ACS ES&T WATER
VL  - 5
IS  - 10
SP  - 5928-5937
EP  - 5928-5937
PB  - AMER CHEMICAL SOC
SN  - 26900637
KW  - POCIS
KW  - Speedisk
KW  - pharmaceuticals
KW  - pesticides
KW  - suspect screening
KW  - molecular descriptor
KW  - multivariate characterization
KW  - o-DGT
UR  - https://pubs.acs.org/doi/10.1021/acsestwater.5c00565
N2  - Passive sampling (PS) combined with nontargeted analysis provides a time-representative picture of contaminants in water that are not covered by conventional monitoring. This innovative approach was further enhanced by chemical space modeling to predict the chemical space captured by passive samplers. In this study, three passive samplers for polar compounds, i.e., POCIS, hydrogel-based passive sampler (HPS), and Speedisk, were deployed in municipal wastewater treatment plant effluent and analyzed by liquid chromatography-high-resolution mass spectrometry (LC-HRMS) with data-independent acquisition (DIA). Compounds identified by suspect screening were used together with target compounds to map the sampled chemical space using a multivariate analysis of 1686 compounds and 31 physicochemical descriptors. In total, 216 unique compounds were identified, including 127 compounds from suspect screening, of which 61 were not covered by targeted analysis. A similar number of compounds were detected in all three passive samplers, indicating a surprisingly similar sampled chemical space. Using chemical space mapping, a chemical domain of 1150 compounds within the molar mass range of 150-600 was identified to be sampled by PS with 95% confidence. This novel approach emphasizes combining analytical and modeling tools to provide deeper insight into the limitations of passive sampler coverage.
ER  -

CETL, Pavla; Mats TYSKLIND; Elena GOLOSOVSKAIA; Katerina GRABICOVA; Branislav VRANA a Roman GRABIC. Mapping the Limits of Passive Samplers in Water: Chemical Space Coverage Using Nontargeted Liquid Chromatography-High-Resolution Mass Spectrometry (LC-HRMS) Analysis. \textit{ACS ES\&{}amp;T WATER}. WASHINGTON: AMER CHEMICAL SOC, 2025, roč.~5, č.~10, s.~5928-5937. ISSN~2690-0637. Dostupné z: https://doi.org/10.1021/acsestwater.5c00565.

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