---
#' Files.
files:
  #' Libraries files.
  libraries:
    #' Spectral libraries.
    spectral:
      #' List of raw spectral libraries. STRING
      raw:
        - data/source/libraries/spectra/exp/spectral_lib_mini_with_rt.mgf

#' Names of the different variables in the input files.
names:
  #' Names of the prepared libraries. STRING
  libraries: 
    - internal

  #' Name of fields present in the MGF.
  mgf:
    #' Name of "adduct" in MGF. STRING
    adduct: ~

    #' Name of "collision energy" in MGF. STRING
    collision_energy: ~

    #' Name of "compound ID" in MGF. STRING
    compound_id: FILENAME

    #' Name of "exact mass" in MGF. STRING
    exact_mass: EXACTMASS

    #' Name of "InChI" in MGF. STRING
    inchi: INCHI

    #' Name of "InChI without stereo" in MGF. STRING
    inchi_no_stereo: ~

    #' Name of "InChIKey" in MGF. STRING
    inchikey: ~

    #' Name of "InChIKey without stereo" in MGF. STRING
    inchikey_no_stereo: ~

    #' Name of "molecular formula" in MGF. STRING
    molecular_formula: ~

    #' Name of "name" in MGF. STRING
    name: NAME

    #' Name of "polarity" in MGF. STRING
    polarity: IONMODE

    #' Name of "SMILES" in MGF. STRING
    smiles: SMILES

    #' Name of "SMILES without stereo" in MGF. STRING
    smiles_no_stereo: ~

    #' Name of "spectrum ID" in MGF. STRING
    spectrum_id: SPECTRUMID

    #' Name of "SPLASH" in MGF. STRING
    splash: ~

    #' Name of "synonyms" in MGF. STRING
    synonyms: ~

    #' Name of "xlogP" in MGF. STRING
    xlogp: ~
