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


Metabomatching: Using genetic association to identify metabolites in proton NMR spectroscopy PLoS Comput Biol 13(12): e1005839


  • The simplest method to run metabomatching is to use its implementation in the PhenoMeNal portal, 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
    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).


The procedure was in applied in

Questions, Comments

contact metabomatching(at)unil(dot)ch