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Metabolite_​Adduct_​Grouping

Uses accurate mass based on multiple adduct grouping steps (adducts, neutral losses).

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/

LoadmzML Mass traceextraction Retention time correction andlinking Structure mappingfiles Identification using accurate mass search Sample-wise adductgrouping Metabolomics Identification and QuantificationUses accurate mass based on multiple adduct grouping steps(adducts, neutral losses). Report convex hullsUse adductinformationfor alignmentUse adductinformationfor linkingConvex hulloverlap bigenough?Now also considerNH4+ andneutral water lossPositive AdductsNegativeAdductsHMDB Mapping FileHMDB 2 Struct MappingZipLoopStart ZipLoopEnd Column Filter AccurateMassSearch FeatureFinderMetabo FileConverter MapAlignerPoseClustering FeatureLinkerUnlabeledQT MetaboliteAdductDecharger MetaboliteAdductDecharger MzTabReader File Importer File Importer File Importer File Importer File Importer LoadmzML Mass traceextraction Retention time correction andlinking Structure mappingfiles Identification using accurate mass search Sample-wise adductgrouping Metabolomics Identification and QuantificationUses accurate mass based on multiple adduct grouping steps(adducts, neutral losses). Report convex hullsUse adductinformationfor alignmentUse adductinformationfor linkingConvex hulloverlap bigenough?Now also considerNH4+ andneutral water lossPositive AdductsNegativeAdductsHMDB Mapping FileHMDB 2 Struct MappingZipLoopStart ZipLoopEnd Column Filter AccurateMassSearch FeatureFinderMetabo FileConverter MapAlignerPoseClustering FeatureLinkerUnlabeledQT MetaboliteAdductDecharger MetaboliteAdductDecharger MzTabReader File Importer File Importer File Importer File Importer File Importer

Nodes

Extensions

Links

Download

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

Download Workflow
On NodePit since: 2019-08-04
Last update: 2024-11-22
Created with KNIME version: v5.2.1
Tags: OpenMSMass spectrometryMetabolomics

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