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Journal Articles International Journal of Mass Spectrometry Year : 2021

EIC + , an algorithm for automatic and unsupervised extraction of ion chromatograms in high resolution mass spectrometry

Abstract

Within the feature extraction process in high-resolution mass spectrometry (HRMS), we focused on the identification of EICs-Extracted Ion Chromatograms. A proposed algorithm tuned with its default parameters yielded EIC matrices which recovered most of the 836 reference features identified within a set of public and fully described Orbitrap data, already benchmarked with XCMS, MZmine2, MS-Dial and Compound Discoverer. A good accuracy on the calculation of the m/z values was also observed. Tools are available on the Galaxy Test Toolshed.
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hal-03428111 , version 1 (02-08-2023)

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Jean-Claude Boulet. EIC + , an algorithm for automatic and unsupervised extraction of ion chromatograms in high resolution mass spectrometry. International Journal of Mass Spectrometry, 2021, 469, ⟨10.1016/j.ijms.2021.116672⟩. ⟨hal-03428111⟩
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