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

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.

Fast and Accurate CE-, GC- and LC-MS(/MS) Data Processing

Mass spectrometry data visualization

The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.

Workflow for LC-MS feature analysis and spatial mapping

BEAMSpy - Birmingham mEtabolite Annotation for Mass Spectrometry (Python Package)

A Bioconductor R package - Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics

Curated, evidence-grounded skill and software-tool collections for scientific AI agents, generated by the AgenticScienceBuilder

MS File ToolBox - tools for parsing some mass-spectrometry related file formats (mzML, mzXML, pep.xml, prot.xml, etc.)

A mass spectrometry package for Julia

R/Bioconductor package - STRUCT (STatistics in R Using Class Templates) Toolbox: An extensive set of data (pre-)processing and analysis methods and tools for metabolomics and other omics,

Workflow4Metabolomics meta repository

QC systems for metabolomics studies

Tutorials and workshops describing LC-MS(/MS) data pre-processing and analysis using the xcms Bioconductor package

Package for analyzing MS with Python

R/Bioconductor Package - Interface to the Metabolomics Workbench RESTful API

A tool for mass spectrometry data analysis.

Sipros 4 for stable isotopic mass spectrum metaproteomics proteomics

Deep Denoising Autoencoder-assisted Continuous Scoring of Peak Quality in High-Resolution LC−MS Data