The codebase of the OpenMS project

The COnstraint-Based Reconstruction and Analysis Toolbox. Documentation:

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

This is the git repository matching the Bioconductor package xcms: LC/MS and GC/MS Data Analysis

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

LC-MS data processing tool for large-scale metabolomics experiments.

A deep learning toolkit for mass spectrometry

A Python 3 implementation of orthogonal projection to latent structures

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

In silico chemical library engine for high-accuracy chemical property prediction

Public Workflows at GNPS

Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.

TidyMS: Tools for working with MS data in untargeted metabolomics

CoreMS is a comprehensive mass spectrometry software framework

sirius-libs - Metabolomics mass spectrometry framework for molecular formula identification of small molecules written in Java

Compare different differential abundance and expression methods

Cloud engine and platform for metabolite annotation for imaging mass spectrometry

Low level infrastructure to handle MS spectra

Visualization and analysis platform for metabolic data and network pattern recognition

Documentation for GNPS and related tools as written in mkdocs