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Table 2 Approaches for analyzing fragmentation mass spectra of unknown unknowns that is, “unexpected” compounds that are not present in spectral libraries [[31]]

From: Computational mass spectrometry for small molecules

   In silico fragmentation  
Searching for similarcompounds Mass spectral classifiers Rule-based spectrumprediction Combinatorialfragmentation Fragmentation trees
searching for similarspectra in a library,assuming thatspectral similarity isbased on structuralsimilarity predicting substructures orcompound classes bylearning spectral classifiers predicting spectra byapplying fragmentationrules to known molecularstructures mapping the fragmentationspectrum to the compoundstructure to explainthe peaks computing a fragmentation tree that explains the peaks; aligning fragmentation trees to find similar compounds
NIST MSInterpreter[153] FingerID[169] Mass Frontier, ACD/MSFragmenter, MOLGEN-MS[196] MetFrag[179] SIRIUS[147, 221]