GlycansToGraphs: visualizing and simplifying complex mass spectra

Abstract

1.We describe a software tool, GlycansToGraphs, used to identify and visualize relationships between masses in MS or MS/MS spectra and illustrate its application to data dependent acquisition (DDA) spectra of glycopeptides. The software is written in python 3.11 and uses the streamlit package (1.29) to generate a User Interface (UI) in a web browser. It uses simple text input files, does not require databases (glycan or protein) and the user can define any mass difference that the software searches for in an unbiased manner. Located mass differences generate graphs with edges that correspond to the relationships between nodes (masses) and collections of connected nodes, known as components, which can be analyzed to extract sequences of relationships.