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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.

LoadmzML Mass trace extraction Retention time correction and linking Structure mapping files Identification using accurate mass search Sample-wise adduct grouping Metabolomics Identification and QuantificationUses accurate mass based on multiple adduct grouping steps (adducts, neutrallosses). Report convex hullsUse adductinformationfor alignmentUse adductinformationfor linkingConvex hulloverlap bigenough?Now also considerNH4+ andneutral water lossPositive AdductsNegativeAdductsHMDB Mapping FileHMDB 2 Struct Mapping ZipLoopStart ZipLoopEnd Column Filter AccurateMassSearch FeatureFinderMetabo FileConverter MapAlignerPoseClustering FeatureLinkerUnlabeledQT MetaboliteAdductDecharger MetaboliteAdductDecharger MzTabReader File Importer File Importer File Importer File Importer File Importer LoadmzML Mass trace extraction Retention time correction and linking Structure mapping files Identification using accurate mass search Sample-wise adduct grouping Metabolomics Identification and QuantificationUses accurate mass based on multiple adduct grouping steps (adducts, neutrallosses). Report convex hullsUse adductinformationfor alignmentUse adductinformationfor linkingConvex hulloverlap bigenough?Now also considerNH4+ andneutral water lossPositive AdductsNegativeAdductsHMDB Mapping FileHMDB 2 Struct Mapping ZipLoopStart 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: 2023-05-06
Last update: 2024-04-18
Created with KNIME version: v4.7.2
Tags: OpenMSMass spectrometryMetabolomics

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