jorainer/xcms4gnps2: xcms-based LC-MS/MS data preprocessing for FBMN with GNPS, version 1.1.3
An example workflow for preprocessing of a (public) example LC-MS/MS data set in R using the xcms Bioconductor package for a subsequent feature-based molecular networking (FBMN) with GNPS2. The GitHub repository contains the source code as well as pre-rendered html version of the workflow. The workflow is completely reproducible (MS data available at MassIVE). An additional docker image including all source code, software and data is available enabling interactive evaluation and testing the workflow. See the original GitHub repository xcms4gnps2 for more information and details. Version 1.1.3: is based on Bioconductor release 3.23 packages uses the MsBackendMassIVE Bioconductor package to retrieve the experiment's MS data from the MassIVE repository