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adductdefinitions

A collection of MS adduct definitions and scripts for their calculation

apex

Annotation Propagation through multi-layered EXperimental networks (APEX) workflow

applevspears

celegansms2

A repository to store reference spectra of lipids and metabolites related to C. elegans

cemigrator

MSnbase add-on package for converting migration times to electrophoretic mobility

cems

A add-on R package for XCMS enabling processing of CE-MS data

compounddb

Creating and using (chemical) compound databases

genedatarutils

R scripts and functions to parse output of Genedata Expressionist for MS

lipidmapsr

R interface to the LipidMaps REST API

lipidnetworkpredictr

Model based prediction of C. elegans lipids

lipidocoreutils

Low level functions for lipidomics data

lipidomicsutils

A collection of utility functions for lipidomics

massbank-data

Official repository of open data MassBank records

massbank-web

The web server application and directly connected components for a MassBank web server

metaboannotationgenedata

An R workflow for the annotation of metabolomics and lipidomics data (mostly from Genedata Expressionist)

metabocoreutils

Core utilities for metabolomics.

metabolomics2018

Scripts & Data for XCMS Workshop, Metabolomics 2018 in Seattle

metabolomics2023

Contribution to the Metabolomics 2023 conference of the Metabolomics Society

metabolomicsutils

This repository contains several utility functions for MS based metabolomics

metarbolomics_2021

Example code from metaRbolomics hackathon 2021

metfragr

R package for MetFrag

mimb_chapter_2023

mimb_compmetabo

Repository for MiMB book chapter

ms2dbworkflow

msbackendagilentcef

A backend for reading Agilent .cef files

msbackendmassbank

A prototype backend to parse MassBank records into Spectra

msbackendmgf

Mass Spectrometry Data Backend for Mascot Generic Format (mgf) Files

msbackendmona

A prototype backend for the MassBank of North America JSON format

msbackendsirius

A backend to read and write .ms files for Sirius

mscoreutils

Core Utils for Mass Spectrometry Data