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biodb

An R package for accessing biological and chemical databases.

chembiohub_ws

ChemBio Hub is a data management platform developed by the University of Oxford in 2015 and 2016.

ckan-vagrant

getting started in 15 minutes

cordbat

Batch Effect Correction for Large Scale Metabolomics

deconjugator

Respository for in-silico deconjugation of spectra

envipat

Isotope fine structure calculation - R package

envipick

Peak picking in LC-HRMS data - R package

incubator

High throughput workflow for human liver S9 incubation data processing

introducing-regular-expressions

Example code and target text files for the O'Reilly book Introducing Regular Expressions

ionization_efficiency_collection

Collection of ionization efficiency values from the literature together with the unification of the values a up- and downloading options.

knowledge_base

littlehelpers

Repository of R code, functions and shiny apps that are useful in the daily life of a mass spectrometrist

massbank-data

Official repository of open data MassBank records

massbank-documentation

massbank-web

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

metaboannotator

Package to perform annotations of features from LC-MS All-ion fragmentation (AIF) metabolomics datasets

metarbolomics-book

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

ms2tox

MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS

ms_wizards

Little helper tools for mass spectrometry and other data science purposes

mzmine3

MZmine 3 source code repository

netid

A global network optimization approach for untargeted LC-MS metabolomics data annotation and metabolite discovery

nontarget

Isotope & adduct peak grouping, homologue series detection - R package

nontargetdata

Quantized data for isotope pattern grouping - R data package

norm-iswsvr

normae

Batch effects removal method based on deep autoencoder and adversarial learning

patroon

Workflow solutions for mass-spectrometry based non-target analysis.

plsdepot

R package plsdepot

rcdklibs

An R wrapper around the CDK libraries

rchemmass

Various Cheminformatic, Curation and Mass Spectrometry Functions

recotox

REcoTox is a semi-automated, interactive R workflow to process US EPA ECOTOX Knowledgebase entire database ASCII files