HaloSeeker 1.0: A user-friendly software to highlight halogenated chemicals in nontargeted high-resolution mass spectrometry data sets - INRAE - Institut national de recherche pour l’agriculture, l’alimentation et l’environnement Accéder directement au contenu
Article Dans Une Revue Analytical Chemistry Année : 2019

HaloSeeker 1.0: A user-friendly software to highlight halogenated chemicals in nontargeted high-resolution mass spectrometry data sets

Résumé

In the present work, we address the issue of nontargeted screening of organohalogenated chemicals in complex matrixes. A global strategy aiming to seek halogenated signatures in full-scan high-resolution mass spectrometry (HRMS) fingerprints was developed. The resulting all-in-one user-friendly application, HaloSeeker 1.0, was developed to promote the accessibility of associated in-house bioinformatics tools to a large audience. The ergonomic web user interface avoids any interactions with the coding component while allowing interactions with the data, including peak detection (features), deconvolution, and comprehensive accompanying manual review for chemical formula assignment. HaloSeeker 1.0 was successfully applied to a marine sediment HRMS data set acquired on a liquid chromatography heated electrospray ionization [LC-HESI(-)] Orbitrap instrument (R = 140 000 at m/z 200). Among the 4532 detected features, 827 were paired and filtered in 165 polyhalogenated clusters. HaloSeeker was also compared to three similar tools and showed the best performances. HaloSeeker's ability to filter and investigate halogenated signals was demonstrated and illustrated by a potential homologue series with C12HxBryClzO2 as a putative general formula.
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Dates et versions

hal-02628353 , version 1 (26-05-2020)

Identifiants

Citer

Alexis Léon, Ronan Cariou, Sébastien Hutinet, Julie Hurel, Yann Guitton, et al.. HaloSeeker 1.0: A user-friendly software to highlight halogenated chemicals in nontargeted high-resolution mass spectrometry data sets. Analytical Chemistry, 2019, 91 (5), pp.3500-3507. ⟨10.1021/acs.analchem.8b05103⟩. ⟨hal-02628353⟩
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