Identification - CliqueMS

CliqueMS

Description

This module uses the CliqueMS algorithm [1] to group and annotate the features.

Parameters Description

Steps to use CliqueMS module

CliqueMS algorithm works on feature lists, so firstly feature lists must be generated for some sample raw Data file. When they are generated, follow these steps to run CliqueMS algorithm on the feature list - Select the feature list(s) to run the cliqueMS algorithm.

  1. Select the feature list(s) to run the cliqueMS algorithm.
  2. Click on Feature list methods > Identification > Search related peaks > CliqueMS group
  3. A parameter list will pop up similar to this.
  4. Click on help to find in detail what the parameters mean.
  5. Click on OK to run CliqueMS algorithm, check the task status in the window below. After a while when task is completed, you can find the annotations for the features by hovering the cursor over the identity column of any feature.

The result includes -

Demonstration for CliqueMS

Running the CliqueMS algorithm on “26C sample 1 ADAP chromatograms smoothed deconvoluted” from the sample mzmine project gives following results -

[1] Oriol Senan, Antoni Aguilar-Mogas, Miriam Navarro, Jordi Capellades, Luke Noon, Deborah Burks, Oscar Yanes, Roger Guimerà, Marta Sales-Pardo, CliqueMS: a computational tool for annotating in-source metabolite ions from LC-MS untargeted metabolomics data based on a coelution similarity network, Bioinformatics, Volume 35, Issue 20, 15 October 2019, Pages 4089–4097, https://doi.org/10.1093/bioinformatics/btz207