Case via Ms : Ranking Structure Candidates by Mass Spectra

  title={Case via Ms : Ranking Structure Candidates by Mass Spectra},
  author={Adalbert Kerber and Markus Meringer and Christoph R{\"u}cker},
Two important tasks in computer–aided structure elucidation are the generation of candidate structures from a given molecular formula, and the ranking of structure candidates according to compatibility with an experimental spectrum. Candidate ranking with respect to electron impact mass spectra is based on virtual fragmentation of a candidate structure and comparison of the fragments’ isotope distributions against the spectrum of the unknown compound, whence a structure–spectrum compatibility… CONTINUE READING
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