Untargeted metabolomics changes on Gammarus pulex induced by propranolol, triclosan, and nimesulide pharmaceutical drugs

Sheikholeslami, Mahsa N.; Gómez‐Canela, Cristian; Barron, Leon; Barata, Carlos; Vosough, Maryam; Tauler, Romà

doi:10.1016/j.chemosphere.2020.127479

Cited by 15 publications

(5 citation statements)

References 66 publications

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“…Multivariate curve resolution-alternating least squares (MCR-ALS) on the other hand, is a powerful chemometric method able to analyze multicomponent systems with strongly overlapping contributions from complex chemical systems, including chromatographic analysis of environmental samples with a large number of chemical constituents [ 15 , 16 ]. The combination of the ROI and MCR-ALS methods is called the ROIMCR procedure and has been already applied in different research papers of liquid chromatography-high-resolution mass spectrometry (LC-HRMS) [17][18][19][20][21][22][23][24][25][26] . The ROIMCR procedure is inherently a non-targeted approach because it does not require any preliminary knowledge or chemical information about the sample constituents.…”

Section: Introductionmentioning

confidence: 99%

Non-targeted Gas Chromatography Orbitrap Mass Spectrometry qualitative and quantitative analysis of semi-volatile organic compounds in indoor dust using the Regions of Interest Multivariate Curve Resolution chemometrics procedure

Pourasil

Cristale

Lacorte

et al. 2022

Journal of Chromatography A

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Section: Introductionmentioning

confidence: 99%

Non-targeted Gas Chromatography Orbitrap Mass Spectrometry qualitative and quantitative analysis of semi-volatile organic compounds in indoor dust using the Regions of Interest Multivariate Curve Resolution chemometrics procedure

Pourasil

Cristale

Lacorte

et al. 2022

Journal of Chromatography A

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“…Despite these studies being relatively recent, biomarker discovery has not been always followed by identification or structural characterization. A single study performed on G. pulex has allowed to get a hint on metabolites identity through molecular formula attribution on exact mass measurements and KEGG database screening (Sheikholeslami et al, 2020).…”

Section: Metabolomics and Lipidomics Approachesmentioning

confidence: 99%

Challenges and perspectives in MS-based omics approaches for ecotoxicology studies: An insight on Gammarids sentinel amphipods

Calabrese

Salvador²,

Clément³

et al. 2023

Front. Anal. Sci.

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The aquatic environment is one of the most complex biosystems, as organism at all trophic levels may be exposed to a multitude of pollutants. As major goals, ecotoxicology typically investigates the impact of toxic pollutants on the ecosystems through the study of sentinel organisms. Over the past decades, Mass Spectrometry (MS)-based omics approaches have been extended to sentinel species both in laboratory and field exposure conditions. Single-omics approaches enable the discovery of biomarkers mirroring the health status of an organism. By covering a restricted set of the molecular cascade, they turn out to only partially satisfy the understanding of complex ecotoxicological effects. In contrast, a more complete understanding of the ecotoxicity pathways can be accessed through multi-omics approaches. In this perspective, we provide a state-of-the-art and a critical evaluation on further developments in MS-based single and multi-omics studies in aquatic ecotoxicology. As case example, literature regarding Gammarids freshwater amphipods, non-model sentinel organisms sensitive to pollutants and environmental changes and crucial species for downstream ecosystems, will be reviewed.

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“…Data compression and matrix construction can also be conducted according to searches of regions of interest (ROI), which are regions of data points with a high density ranked by a certain "data void" [ 20 , 21 ]. Following the coupling of ROI with the MCR-ALS method in metabolomics studies [ 22 – 24 ], the method has been utilized for non-target analysis in environmental metabolomics [ 25 ], micropollutant screening in aquatic environments [ 15 , 26 ], wastewater proteomics [ 27 ], polymer degradation in aquatic environments [ 28 ], and recently in the processing of different MS acquisition modes in an non-targeted metabolomics study [ 29 ] . The main strength of employing MCR-ALS in NTA studies is that, unlike most data processing strategies which are based on analyzing each m/z channel (feature) at a time for each sample and require alignment and finally a componentization step, MCR-ALS is based on a bilinear factor decomposition concept.…”

Section: Introductionmentioning

confidence: 99%

Enhanced efficiency of MS/MS all-ion fragmentation for non-targeted analysis of trace contaminants in surface water using multivariate curve resolution and data fusion

Vosough,

Salemi,

Rockel

et al. 2024

Anal Bioanal Chem

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Data-independent acquisition–all-ion fragmentation (DIA-AIF) mode of mass spectrometry can facilitate wide-scope non-target analysis of contaminants in surface water due to comprehensive spectral identification. However, because of the complexity of the resulting MS2 AIF spectra, identifying unknown pollutants remains a significant challenge, with a significant bottleneck in translating non-targeted chemical signatures into environmental impacts. The present study proposes to process fused MS1 and MS2 data sets obtained from LC-HRMS/MS measurements in non-targeted AIF workflows on surface water samples using multivariate curve resolution-alternating least squares (MCR-ALS). This enables straightforward assignment between precursor ions obtained from resolved MS1 spectra and their corresponding MS2 spectra. The method was evaluated for two sets of tap water and surface water contaminated with 14 target chemicals as a proof of concept. The data set of surface water samples consisting of 3506 MS1 and 2170 MS2 AIF mass spectral features was reduced to 81 components via a fused MS1-MS2 MCR model that describes at least 98.8% of the data. Each component summarizes the distinct chromatographic elution of components together with their corresponding MS1 and MS2 spectra. MS2 spectral similarity of more than 82% was obtained for most target chemicals. This highlights the potential of this method for unraveling the composition of MS/MS complex data in a water environment. Ultimately, the developed approach was applied to the retrospective non-target analysis of an independent set of surface water samples. Graphical abstract

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Untargeted metabolomics changes on Gammarus pulex induced by propranolol, triclosan, and nimesulide pharmaceutical drugs

Cited by 15 publications

References 66 publications

Non-targeted Gas Chromatography Orbitrap Mass Spectrometry qualitative and quantitative analysis of semi-volatile organic compounds in indoor dust using the Regions of Interest Multivariate Curve Resolution chemometrics procedure

Non-targeted Gas Chromatography Orbitrap Mass Spectrometry qualitative and quantitative analysis of semi-volatile organic compounds in indoor dust using the Regions of Interest Multivariate Curve Resolution chemometrics procedure

Challenges and perspectives in MS-based omics approaches for ecotoxicology studies: An insight on Gammarids sentinel amphipods

Enhanced efficiency of MS/MS all-ion fragmentation for non-targeted analysis of trace contaminants in surface water using multivariate curve resolution and data fusion

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