Workflow Constructed From History 'imported: testpourGCC'

metabolomics-lcms/main-workflow

Author(s)

version Version
4
last_modification Last updated
Jan 23, 2020
license License
None Specified, defaults to CC-BY-4.0
galaxy-tags Tags
metabolomics

Features

Tutorial
hands_on Mass spectrometry: LC-MS analysis

Workflow Testing
Tests: ❌
Results: Not yet automated
FAIRness purl PURL
https://gxy.io/GTN:W00118
RO-Crate logo with flask Download Workflow RO-Crate Workflowhub cloud with gears logo View on WorkflowHub
Launch in Tutorial Mode question
galaxy-download Download
flowchart TD
  0["ℹ️ Input Dataset\nHU_neg_048.mzML"];
  style 0 stroke:#2c3143,stroke-width:4px;
  1["ℹ️ Input Collection\nInput dataset collection"];
  style 1 stroke:#2c3143,stroke-width:4px;
  10["xcms fillChromPeaks fillPeaks"];
  9 -->|xsetRData| 10;
  11["CAMERA.annotate"];
  10 -->|xsetRData| 11;
  12["Batch_correction"];
  10 -->|dataMatrix| 12;
  0 -->|output| 12;
  11 -->|variableMetadata| 12;
  13["Quality Metrics"];
  10 -->|dataMatrix| 13;
  0 -->|output| 13;
  11 -->|variableMetadata| 13;
  14["Quality Metrics"];
  12 -->|dataMatrix_out| 14;
  0 -->|output| 14;
  12 -->|variableMetadata_out| 14;
  15["Generic_Filter"];
  12 -->|dataMatrix_out| 15;
  14 -->|sampleMetadata_out| 15;
  14 -->|variableMetadata_out| 15;
  16["Univariate"];
  15 -->|dataMatrix_out| 16;
  15 -->|sampleMetadata_out| 16;
  15 -->|variableMetadata_out| 16;
  17["Generic_Filter"];
  15 -->|dataMatrix_out| 17;
  15 -->|sampleMetadata_out| 17;
  16 -->|variableMetadata_out| 17;
  18["HMDB MS search"];
  17 -->|variableMetadata_out| 18;
  2["MSnbase readMSData"];
  1 -->|output| 2;
  3["xcms findChromPeaks xcmsSet"];
  2 -->|xsetRData| 3;
  4["xcms plot chromatogram"];
  3 -->|xsetRData| 4;
  5["xcms findChromPeaks Merger"];
  3 -->|xsetRData| 5;
  6["xcms groupChromPeaks group"];
  5 -->|xsetRData| 6;
  7["xcms adjustRtime retcor"];
  6 -->|xsetRData| 7;
  8["xcms plot chromatogram"];
  7 -->|xsetRData| 8;
  9["xcms groupChromPeaks group"];
  7 -->|xsetRData| 9;

Inputs

Input Label
Input dataset HU_neg_048.mzML
Input dataset collection

Outputs

From Output Label

Tools

Tool Links
toolshed.g2.bx.psu.edu/repos/ethevenot/qualitymetrics/quality_metrics/2.2.8 View in ToolShed
toolshed.g2.bx.psu.edu/repos/ethevenot/univariate/Univariate/2.2.4 View in ToolShed
toolshed.g2.bx.psu.edu/repos/fgiacomoni/hmdb_ms_search/wsdl_hmdb/2018-10-01 View in ToolShed
toolshed.g2.bx.psu.edu/repos/lecorguille/camera_annotate/abims_CAMERA_annotateDiffreport/2.2.4 View in ToolShed
toolshed.g2.bx.psu.edu/repos/lecorguille/msnbase_readmsdata/msnbase_readmsdata/2.8.2.1 View in ToolShed
toolshed.g2.bx.psu.edu/repos/lecorguille/xcms_fillpeaks/abims_xcms_fillPeaks/3.4.4.0 View in ToolShed
toolshed.g2.bx.psu.edu/repos/lecorguille/xcms_group/abims_xcms_group/3.4.4.0 View in ToolShed
toolshed.g2.bx.psu.edu/repos/lecorguille/xcms_merge/xcms_merge/3.4.4.0 View in ToolShed
toolshed.g2.bx.psu.edu/repos/lecorguille/xcms_plot_chromatogram/xcms_plot_chromatogram/3.4.4.0 View in ToolShed
toolshed.g2.bx.psu.edu/repos/lecorguille/xcms_retcor/abims_xcms_retcor/3.4.4.1 View in ToolShed
toolshed.g2.bx.psu.edu/repos/lecorguille/xcms_xcmsset/abims_xcms_xcmsSet/3.4.4.1 View in ToolShed
toolshed.g2.bx.psu.edu/repos/melpetera/batchcorrection/Batch_correction/2.1.2 View in ToolShed
toolshed.g2.bx.psu.edu/repos/melpetera/generic_filter/generic_filter/2017.04 View in ToolShed

To use these workflows in Galaxy you can either click the links to download the workflows, or you can right-click and copy the link to the workflow which can be used in the Galaxy form to import workflows.

Importing into Galaxy

Below are the instructions for importing these workflows directly into your Galaxy server of choice to start using them!
Hands-on: Importing a workflow
  • Click on Workflow on the top menu bar of Galaxy. You will see a list of all your workflows.
  • Click on galaxy-upload Import at the top-right of the screen
  • Provide your workflow
    • Option 1: Paste the URL of the workflow into the box labelled “Archived Workflow URL”
    • Option 2: Upload the workflow file in the box labelled “Archived Workflow File”
  • Click the Import workflow button

Below is a short video demonstrating how to import a workflow from GitHub using this procedure:

Video: Importing a workflow from URL

Version History

Version Commit Time Comments
4 667ff3de9 2020-01-22 10:59:29 annotation
3 eb4d724e0 2020-01-15 10:41:35 Workflow renaming
2 faf6d298a 2019-12-12 13:02:33 unflatten workflows
1 f03a103c9 2019-06-06 20:04:09 metabo - lcms - init tutorial from workflow

For Admins

Installing the workflow tools

wget https://training.galaxyproject.org/training-material/topics/metabolomics/tutorials/lcms/workflows/main_workflow.ga -O workflow.ga
workflow-to-tools -w workflow.ga -o tools.yaml
shed-tools install -g GALAXY -a API_KEY -t tools.yaml
workflow-install -g GALAXY -a API_KEY -w workflow.ga --publish-workflows