passatutto enables the assessment of confidence in a match for metabolomics mass spectral library search. The tool allows both, to use either an empirical Bayes or a target-decoy approach. Different methods to construct the decoy database can be used, all of them avoiding to construct “decoy metabolite structures”. In addition, passatutto can be used for noise-filtering reference spectra based on fragmentation trees.


Source code


Kerstin Scheubert, Franziska Hufsky, Daniel Petras, Mingxun Wang, Louis-Felix Nothias, Kai Dührkop, Nuno Bandeira, Pieter C Dorrestein, Sebastian Böcker.
Significance estimation enabling large scale untargeted metabolomics annotations.