DiagnoProt: a tool for discovery of new molecules by mass spectrometry.

ABSTRACT

MOTIVATION Around 75% of all mass spectra remain unidentified by widely adopted proteomic strategies. We present DiagnoProt, an integrated computational environment that can efficiently cluster millions of spectra and use machine learning to shortlist high-quality unidentified mass spectra that are discriminative of different biological conditions. RESULTS: We exemplify the use of DiagnoProt by shortlisting 4366 high-quality unidentified tandem mass spectra that are discriminative of different types of the Aspergillus fungus. AVAILABILITY AND IMPLEMENTATION DiagnoProt, a demonstration video and a user tutorial are available at http//patternlabforproteomics.org/diagnoprot . CONTACT andrerfsilva@gmail.com or paulo@pcarvalho.com. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.