Paired Mass Distance(PMD) analysis for GC/LC-MS based nontarget analysis
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Updated
May 29, 2024 - R
Paired Mass Distance(PMD) analysis for GC/LC-MS based nontarget analysis
Metabolic state prediction at single-cell resolution is a project developed as a Bachelor's Thesis (TFG), to recover metabolic states from single-cell expression data.
`MeTEor` is an R Shiny application that offers the possibility to explore longitudinal metabolomics data. For this purpose, a variety of statistical analysis and visualization methods are implemented in MeTEor to help the user to get a quick overview of the data.
National Microbiome Data Collaborative (NMDC) unified data model
MetaboLights Online Editor (MOE) is a Single Page Application (SPA) built upon Angular 7, and Redux frameworks. MOE provides MetaboLights users and curators with an intuitive and easy to use interface to create, edit and annotate their studies online.
Calculation and visualization of molecular networks based on t-SNE algorithm
RTMet is a data workflow to process FIA-MS data coming from a bioreactor, find metabolites and fluxes, and send a feedback command to the system.
Repository for metabolomics and lipidomics data processing app.
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.
Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.
Cloud engine and platform for metabolite annotation for imaging mass spectrometry
Machine Learning in Omics: Integration of Metagenomics and Metabolomics.
Fiora is an in silico fragmentation algorithm for small compounds and produces simulated tandem mass spectra (MS/MS). The framework uses a graph neural network as the core module and edge prediction to identify likely bond cleavages and fragment ion intensities.
The codebase of the OpenMS project
CoreMS is a comprehensive mass spectrometry software framework
R package for the MoTrPAC community
metabCombiner R Package: Paired Untargeted Metabolomics Feature Matching & Data Concatenation
Creating and using (chemical) compound databases
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