mass-spectrum

Infer metabolic directions from moment differences of mass-weighted intensity distributions

Code, Data and Results of the publication: "Probabilistic Framework for Integration of Tandem-Mass Spectrum and Retention Time Information in Small Molecule Identification" by Bach et al. 2020

GlyComboCLI is an open source command line interface for combinatorial glycan composition determination to identify glycans in MS acquisitions of glycan-containing samples in text or mzML formats. This application enables rapid extraction of precursor m/z values from mzML files, a vendor-neutral format that ensures cross-platform compatibility.

String Theory Playground

Mass Spectrum implementation in C++ with CERN's ROOT analysis framework

mzXML file reader and javascript data visualization tools

Script to format exported mass listings from wsearch32 to publication-ready format