Jardeko-1127's repositories
RaMS
R-based access to Mass-Spectrometry data
MS2Tox
MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS
nontarget
Isotope & adduct peak grouping, homologue series detection - R package
patRoon
Workflow solutions for mass-spectrometry based non-target analysis.
Retip
Retip - Retention Time prediction for metabolomics
GNPS_Workflows
Public Workflows at GNPS
caret
caret (Classification And Regression Training) R package that contains misc functions for training and plotting classification and regression models
MassBank-data
Official repository of open data MassBank records
RChemMass
Various Cheminformatic, Curation and Mass Spectrometry Functions
Manuscript-DNNs-for-Classification-of-LCMS-Peaks
Code associated with the manuscript: Deep Neural Networks for Classification of LC-MS Spectral Peaks
xcms
This is the git repository matching the Bioconductor package xcms: LC/MS and GC/MS Data Analysis
MetaboAnalystR
R package for MetaboAnalyst
metID
Construct database and identify metabolites.
ReSOLUTION
SOLUTIONS for High ReSOLUTION Mass Spectrometry
PredRet
Shiny app for retention time prediction
MetDNA
All the source code of MetDNA.
MetFragR
R package for MetFrag