Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility
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Título
Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobilityAutoría
Fecha de publicación
2022-10-14Editor
ElsevierCita bibliográfica
MENGER, Frank, et al. Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility. Environment International, 2022, vol. 170, p. 107585.Tipo de documento
info:eu-repo/semantics/articleVersión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
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 ... [+]
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. [-]
Publicado en
Environment International, 2022, vol. 170Entidad financiadora
Swedish Research Council for Sustainable Development (FORMAS) | Ministerio de Economía y Competitividad, España | Universitat Jaume I | Luxembourg National Research Fund (FNR) | Generalitat Valenciana
Código del proyecto o subvención
2016-01173 (LakePOPs) | BES-2016-076914 | 2018-02256 | UJI-B2020-19 | A18/BM/12341006 | Prometeo 2019/040
Título del proyecto o subvención
Effect-directed analysis as a tool toward a nontoxic environment-identification of mixture effects and toxicity drivers in water (DANTE)
Derechos de acceso
© 2022 The Authors.
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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