dlvr.it
GlyComboCLI enables command line-based FAIR workflows for glycan composition assignment in mass spectrometry data
Glycans are integral biomolecules whose presence cannot be predicted from genomic data alone, necessitating experimental characterisation through approaches including mass spectrometry. Assignment of glycan compositions to observed mass to charge ratios is computationally challenging due to the potential monosaccharide diversity and existing tools lack the required flexibility for integration into automated bioinformatic workflows. Here, we present GlyComboCLI, an open-source command-line application for the assignment of glycan compositions to mass spectrometry data which expands upon our previous GUI application, GlyCombo. GlyComboCLI accepts mass lists and vendor-neutral mzML files, supports an extensive range of monosaccharides, derivatisation states, reducing-end modifications, and adducts to ensure compatibility with a breadth of glycomics approaches. Outputs are compatible with downstream tools including Skyline and GlycoWorkBench. This software is deployable as a standalone executable, a Docker container, and a Galaxy tool, adhering to FAIR principles. When applied to 52 raw files from a published mouse glycomics dataset, a local instance completed composition assignment and downstream quality control in under three hours, recovering biologically consistent findings. Furthermore, an integrated Galaxy workflow demonstrated reproducible detection of sialidase treatment effects. GlyComboCLI substantially reduces the pool of spectra requiring manual structural interpretation, offering a flexible and scalable solution for glycomics bioinformatic workflows.
