MetWork: a web server for natural products anticipation.

Abstract

MOTIVATION: The annotation of natural products and more generally small molecules is one of the major drawbacks in untargeted mass spectrometry analysis. Molecular networking has emerged as a structured way to organize and mine data from untargeted tandem mass spectrometry (MS/MS) experiments. Despite the great potential of this tool, the annotation is usually performed manually by the expert as only few spectral libraries are available. RESULTS: Herein we propose a web server of in silico metabolization of metabolites that represents a full implementation of the metabolome consistency concept. The workflow is based on MS/MS data, organized in molecular network using the Global Natural Products Social Molecular Networking (GNPS) platform, a collaborative library of reactions and a MS/MS spectra prediction module. Having one node identified in the molecular network, the server generates putative structures and predict the associated MS/MS spectra when the exact mass is detected in the network. A similarity comparison between the MS/MS spectra is then performed in order to annotate the node. AVAILABILITY AND IMPLEMENTATION: The web server is available at: https://metwork.pharmacie.parisdescartes.fr.