Improving annotation propagation on molecular networks through random walks: introducing ChemWalker.

ABSTRACT:

Motivation

Annotation of the mass signals is still the biggest bottleneck for the untargeted mass spectrometry analysis of complex mixtures. Molecular networks are being increasingly adopted by the mass spectrometry community as a tool to annotate large-scale experiments. We have previously shown that the process of propagating annotations from spectral library matches on molecular networks can be automated using Network Annotation Propagation (NAP). One of the limitations of NAP is that the information for the spectral matches is only propagated locally, to the first neighbor of a spectral match. Here, we show that annotation propagation can be expanded to nodes not directly connected to spectral matches using random walks on graphs, introducing the ChemWalker python library.

R

SUBMITTER: Borelli TC 

PROVIDER: S-EPMC9991053 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature