Classes

The following classes are defined in the modifinder package:

  • Compound: Represents a compound, contains the spectrum, structure, annotation of the peaks, …

  • Spectrum: Represents a spectrum, contains the mz values, intensities, adduct, precursor_mz, …

  • EdgeDetail: Represents an alignment, contains the alignment score, matched peaks and the type of the match

  • ModiFinder: The main class of the package, using the known analogs, tries to provide structural information about the unknown compound.