Metabomatching

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Metabomatching is a procedure to identify compounds from spectral features that jointly associate with genotypes.

Software

  • The simplest method to run metabomatching is to use its implementation in the PhenoMeNal portal public.phenomenal-h2020.eu, located in the NMR section. Because the PhenoMeNal implementation is designed for ease of use, some advanced features may not be accessible. A set of test data is provided.
  • Alternatively, the metabomatching docker image can be pulled and run locally. With a working docker installation (get docker), run
    docker pull docker-registry.phenomenal-h2020.eu/phnmnl/metabomatching
    to download the metabomatching container. The download may take some time, as the container includes a full Linux OS, octave to run metabomatching, and inkscape to convert metabomatching figures from SVG to PDF. To run metabomatching on the included sample pseudospectrum, run
    docker run -i -v <absolute/path/to/my/directory>:/mm-ps metabomatching/metabomatching
    which will run metabomatching, and write results to <absolute/path/to/my/directory>. Note that on Windows, the absolute path must be formatted without using a colon, so to use the directory C:\MyDir, the path must be formatted as //c/MyDir,
  • To run metabomatching on your own pseudospectra, please refer to the documentation (PDF).


Examples

The procedure was in applied in


Questions, Comments

contact metabomatching(at)unil(dot)ch