Scannotation: A Suspect Screening Tool for the Rapid Pre-Annotation of the Human LC-HRMS-Based Chemical Exposome - EHESP - École des hautes études en santé publique Access content directly
Journal Articles Environmental Science and Technology Year : 2023

Scannotation: A Suspect Screening Tool for the Rapid Pre-Annotation of the Human LC-HRMS-Based Chemical Exposome

Abstract

In an increasingly chemically polluted environment, rapidly characterizing the human chemical exposome (i.e., chemical mixtures accumulating in humans) at the population scale is critical to understand its impact on health. High-resolution mass spectrometry (HRMS) profiling of complex biological matrices can theoretically provide a comprehensive picture of chemical exposures. However, annotating the detected chemical features, particularly low-abundant ones, remains a significant obstacle to implementing such approaches at a large scale. We present Scannotation (https://github.com/scannotation/Scannotation_software), an automated and user-friendly suspect screening tool for the rapid pre-annotation of HRMS preprocessed data sets. This software tool combines several MS1 chemical predictors, i.e., m/z, experimental and predicted retention times, isotopic patterns, and neutral loss patterns, to score the proximity between features and suspects, thus efficiently prioritizing tentative annotations to verify. Scannotation and MS-DIAL4 were used to annotate blood serum samples of 75 Breton adolescents. Scannotation's combination of MS1-based chemical predictors allowed us to annotate 89 chemically diverse environmental compounds with high confidence (confirmed by MS2 when available). These compounds included 62% of emerging molecules, for which no toxicological or human biomonitoring data are reported in the literature. The complementarity observed with MS-DIAL4 results demonstrates the relevance of Scannotation for the efficient pre-annotation of large-scale exposomics data sets.
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Year Month Jours
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Wednesday, May 15, 2024
Embargoed file
0 0 18
Year Month Jours
Avant la publication
Wednesday, May 15, 2024
Embargoed file
0 0 18
Year Month Jours
Avant la publication
Wednesday, May 15, 2024
Embargoed file
Wednesday, May 15, 2024
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Dates and versions

hal-04297092 , version 1 (07-03-2024)

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Jade Chaker, Erwann Gilles, Christine Monfort, Cécile Chevrier, Sarah Lennon, et al.. Scannotation: A Suspect Screening Tool for the Rapid Pre-Annotation of the Human LC-HRMS-Based Chemical Exposome. Environmental Science and Technology, 2023, 57 (48), pp.19253-19262. ⟨10.1021/acs.est.3c04764⟩. ⟨hal-04297092⟩
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