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.
First public release
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Binner's primary input is an aligned feature table. This intensity data should be in tsv (.txt) file format and contain the following mandatory columns for each feature :
- A unique compound (feature) identifier
- Mass-to-charge ratio (m/z)
- Retention time
- Feature intensities for individual samples
A Binner annotation file specifies information for each charge carrier, neutral loss or adduct you'd like Binner to consider when annotating features. It contains five mandatory columns :