modifinder.Compound.calculate_contribution_atom_in_peak

Compound.calculate_contribution_atom_in_peak(atom: int, peakindx: int, existance_data: list, CI: bool = False, CPA: bool = True, CFA: bool = True)[source]

Calculates the contribution of an atom to a peak

Parameters:

  • atom (int) – The index of the atom

  • peakindx (int) – The index of the peak

  • existance_data (list of dicts) – The existance data for the atoms

  • CI (bool, optional (default: False)) – Calculate the intensity factor

  • CPA (bool, optional (default: True)) – Calculate the atom peak ambiguity factor

  • CFA (bool, optional (default: True)) – Calculate the fragment ambiguity factor