Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility

Menger, Frank; Celma, Alberto; SCHYMANSKI, Emma; Lai, Foon Yin; Bijlsma, Lubertus; Wiberg, Karin; Hernández, Félix; Sancho, Juan V.; Ahrens, Lutz

doi:10.1016/j.envint.2022.107585

Article (Scientific journals)

Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility

Menger, Frank; Celma, Alberto; SCHYMANSKI, Emma et al.

2022 • In Environment International, 170, p. 107585

Peer Reviewed verified by ORBi

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https://hdl.handle.net/10993/54238

DOI
10.1016/j.envint.2022.107585

PubMed
36265356

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Abstract :

[en] Identification of bioaccumulating contaminants of emerging concern (CECs) via suspect and non-target screening remains a challenging task. In this study, ion mobility separation with high-resolution mass spectrometry (IM-HRMS) was used to investigate the effects of drift time (DT) alignment on spectrum quality and peak annotation for screening of CECs in complex sample matrices using data independent acquisition (DIA). Data treatment approaches (Binary Sample Comparison) and prioritisation strategies (Halogen Match, co-occurrence of features in biota and the water phase) were explored in a case study on zebra mussel (Dreissena polymorpha) in Lake Mälaren, Sweden’s largest drinking water reservoir. DT alignment evidently improved the fragment spectrum quality by increasing the similarity score to reference spectra from on average (±standard deviation) 0.33 ± 0.31 to 0.64 ± 0.30 points, thus positively influencing structure elucidation efforts. Thirty-two features were tentatively identified at confidence level 3 or higher using MetFrag coupled with the new PubChemLite database, which included predicted collision cross-section values from CCSbase. The implementation of predicted mobility data was found to support compound annotation. This study illustrates a quantitative assessment of the benefits of IM-HRMS on spectral quality, which will enhance the performance of future screening studies of CECs in complex environmental matrices.

Disciplines :

Environmental sciences & ecology

Author, co-author :

Menger, Frank

Celma, Alberto

SCHYMANSKI, Emma ; University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)

Lai, Foon Yin

Bijlsma, Lubertus

Wiberg, Karin

Hernández, Félix

Sancho, Juan V.

Ahrens, Lutz

External co-authors :

yes

Language :

English

Title :

Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility

Publication date :

2022

Journal title :

Environment International

ISSN :

0160-4120

eISSN :

1873-6750

Publisher :

Elsevier, United Kingdom

Volume :

170

Pages :

107585

Peer reviewed :

Peer Reviewed verified by ORBi

Focus Area :

Computational Sciences

Additional URL :

https://linkinghub.elsevier.com/retrieve/pii/S0160412022005128

FnR Project :

FNR12341006 - Environmental Cheminformatics To Identify Unknown Chemicals And Their Effects, 2018 (01/10/2018-30/09/2023) - Emma Schymanski

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since 27 January 2023

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