RHermes is a semi-targeted metabolomics package to deeply characterize biological and environmental samples.
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Aug 25, 2023 - R
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metabolite-identification
Here are 14 public repositories matching this topic...
BEAMSpy - Birmingham mEtabolite Annotation for Mass Spectrometry (Python Package)
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May 12, 2023 - Python
MicrobeRX
cheminformatics computational-biology microbiome drug-design metabolic-models gut-microbiome enzymes metabolite-identification metabolite-prediction metabolite
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Nov 7, 2024 - Python
A computational tool for the prediction and identification of metabolites.
java machine-learning cheminformatics human metabolism metabolomics exposure qsar microbial gut-microbiome metabolites expert-systems environmental environmental-science metabolite-identification metabolite-prediction
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Aug 19, 2021 - Java
Code, Data and Results of the publication: "Probabilistic Framework for Integration of Tandem-Mass Spectrum and Retention Time Information in Small Molecule Identification" by Bach et al. 2020
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Dec 6, 2021 - MAXScript
Metfrag for Galaxy
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Jul 14, 2020 - HTML
Metabolite Peak List Merge, Annotation & Polishing Tool: A user friendly, platform independent R tool to merge, annotate and polish metabolite-peak list data from LC-/GCMS runs
r analysis tool pdf-converter data-analysis metabolomics gcms peak-analysis metabolite-identification r-scripts metaboanalyst shimadzu-gcsolution thermo-xcalibur-tracefinder
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Jun 21, 2024 - R
This repository contains several utility functions for MS based metabolomics
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Dec 11, 2019 - R
Galaxy tools for BEAMSpy: Birmingham mEtabolite Annotation for Mass SpectroMetry (Python Package)
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May 4, 2022 - Python
Application for the handling and simplification of putative annotations in untargeted metabolomics analysis based on LC/ESI-MS
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Jun 21, 2021 - Python
There are several workflows contained with in this repository that serve different functions to do with targeted and untargeted metabolomics. An example of the workflows has been demonstrated in the following publication, Profiling Urinary Sulfate Metabolites With Mass Spectrometry, @https://doi.org/10.3389/fmolb.2022.829511.
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Oct 11, 2024 - R
Metabolomics Feature Identification Report Industry Standards from BioNovoGene Corporation
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May 29, 2020
MNXref: Reconciliation of metabolites and biochemical reactions for metabolic networks
reconciliation chemoinformatics metabolic-models metabolic-network metabolic-reconstruction biochemical-reactions metabolites metabolic-pathways metabolite-identification
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Mar 8, 2018
Provide APIs to facilitate the integration of various libraries into BioTransformer.
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Aug 25, 2021 - Java
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