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] |