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HaloSeeker 1.0: A User-Friendly Software to Highlight Halogenated Chemicals in Nontargeted High-Resolution Mass Spectrometry Data Sets

Léon, Alexis, Cariou, Ronan, Hutinet, Sébastien, Hurel, Julie, Guitton, Yann, Tixier, Céline, Munschy, Catherine, Antignac, Jean-Philippe, Dervilly-Pinel, Gaud, Le Bizec, Bruno
Analytical chemistry 2019 v.91 no.5 pp. 3500-3507
bioinformatics, computer software, data collection, ionization, liquid chromatography, marine sediments, mass spectrometry, screening, user interface
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.