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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]