Workflows

Download from ChemSpider using Accurate Mass (2)

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Created: 2007-11-26 | Last updated: 2008-02-05

Credits: Egon Willighagen

MassBank to KEGG (1)

Workflow that queries MassBank DB to retrieve database identifiers (KEGG, PubChem, InChI) and continue search with them to retrieve pathways from KEGG for given compound identifier,searches PubChem via eutils and PUG, queries ChemSpider for compound information and image. Note: Usage of ChemSpider web services requires a valid security token - receive one by registering at ChemSpider (look at your profile to see your token)

Created: 2009-03-30 | Last updated: 2009-03-30

Credits: Michael Gerlich

Download from ChemSpider using Accurate Ma... (1)

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updated version of Download from ChemSpider using Accurate Mass to make use of the new ChemSpider services

Created: 2008-06-11 | Last updated: 2008-06-11

Credits: Michael Gerlich Egon Willighagen

Attributions: Download from ChemSpider using Accurate Mass

getInchIfromMassBankPeaklist_ChemSpider_wo... (2)

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uses InChI's retrieved from a MassBank peaklist query to get compound information about those compounds via querying ChemSpider for information and displaying those results with image

Created: 2008-06-05 | Last updated: 2008-06-16

Credits: Michael Gerlich

LipidMaps Query (1)

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This workflow retrieves database entries from LipidMaps for given exact mass and tolerance inputs.

Created: 2010-02-16

In-silico Fragmentation of Naringenin (2)

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Created: 2010-02-08

Credits: http://sneumann.pip.verisignlabs.com/

getTimololFromMassBank (1)

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This workflow will retrieve a peaklist from a fixed entry (Timolol) from the MassBank spectral library. Note, the API is still in alpha, as of 10.11.2009.  

Created: 2009-11-10 | Last updated: 2009-11-10

Credits: http://sneumann.pip.verisignlabs.com/

Metabolic differences in ripening of Solan... (2)

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Updated data processing workflow for metabolomics LC-MS/MS data. This workflow depends on the stable community plug-in MassCascade and KNIME plug-ins Base Chemistry, Chemistry Types & Nodes, Math Expression, and XLS Support. The workflow was run under KNIME version 2.9.2.

Created: 2013-10-16 | Last updated: 2014-07-04

Credits: SBeisken

Scan range splitting for untargeted metabo... (1)

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This workflow analyzes untargeted HPLC-Orbitrap measurements split into separate or alternating scan ranges. The input nodes expect OpenMS consensusXML files that were exported using TextExporter. The workflow then combines the separate scan ranges, filters them utilizing blank and QC measurements, and performs a statistical analysis.Requirements:- KNIME Interactive R Statistics Integration

Created: 2016-01-14 | Last updated: 2016-01-14

Credits: Marc Rurik

RTCalc Retention Time Prediction and Outli... (1)

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This workflow takes as input a pepXML file from PeptideProphet, applied RTCalc and outputs a filtered list of peptides based on the retention time Z-scores.

Created: 2014-02-06 | Last updated: 2014-02-06

Credits: Magnus Palmblad Sonja Holl