Binner for Reduction of MS Data


When a metabolite is analyzed by electrospray ionization-mass spectrometry (ESI-MS), it is usually detected as multiple ion species due to the presence of isotopologues, adducts, and in-source fragments that cannot be readily identified. Binner is a Java application that takes a numerical feature table obtained from any preprocessing software (e.g. XCMS, MZmine) as input and outputs a file with clusters of closely eluting, highly correlated metabolite features that are most related, along with their pairwise correlations, mass differences, and putative annotations.