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Metabolite_​DeNovoID

Uses adduct grouping and de-novo identification with SIRIUS/CSI:FingerID.

Example input data:
To download the data from the archive linked below, check the box on the folder and click on the download button (arrow) on the top left.
Download and unpack the "Example_Data" data into a directory "Example_data" right inside your KNIME workspace.

URL: Home of the OpenMS plugin https://www.openms.de/
URL: Example Data https://abibuilder.cs.uni-tuebingen.de/archive/openms/Tutorials/

Metabolomics Identification and QuantificationUses adduct grouping and de-novo identification with SIRIUS/CSI:FingerID. Feature detectionSiriusAdapterAdduct groupingSirius.mzTabFeature based precursor mass correctionCentroided spectra (mzML)SIRIUS.mzTabCSI:FingerID.mzTabSIRIUS.msFeatureFinderMetabo SiriusAdapter MetaboliteAdductDecharger MzTabReader HighResPrecursorMassCorrector File Importer File Exporter File Exporter File Exporter Metabolomics Identification and QuantificationUses adduct grouping and de-novo identification with SIRIUS/CSI:FingerID. Feature detectionSiriusAdapterAdduct groupingSirius.mzTabFeature based precursor mass correctionCentroided spectra (mzML)SIRIUS.mzTabCSI:FingerID.mzTabSIRIUS.msFeatureFinderMetabo SiriusAdapter MetaboliteAdductDecharger MzTabReader HighResPrecursorMassCorrector File Importer File Exporter File Exporter File Exporter

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: alka
Created at: 2018-08-30
On NodePit since: 2019-08-04
Last update: 2024-04-19
Created with KNIME version: v5.2.1
Tags: OpenMSMass spectrometryMetabolomics

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