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.