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In silico fragmentation prediction software tools | Mass spectrometry-based untargeted metabolomics

Spectral libraries for tandem MS contain reference spectra for many compounds, but their limited chemical coverage reduces the chance for a correct and reliable identification of unknown spectra outside the database domain. On the other hand, compound databases have a much larger coverage of the chemical space, but they cannot be queried with spectral information directly. Recently, in silico fragmentation prediction allow users to search such databases of chemical structures.

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