mWISE: An Algorithm for Context-Based Annotation of Liquid Chromatography–Mass Spectrometry Features through Diffusion in Graphs

Untargeted metabolomics using liquid chromatography coupled to mass spectrometry (LC–MS) allows the detection of thousands of metabolites in biological samples. However, LC–MS data annotation is still considered a major bottleneck in the metabolomics pipeline since only a small fraction of the metabolites present in the sample can be annotated with the required confidence level. Here, we introduce mWISE (metabolomics wise inference of speck...