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

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