Case via Ms : Ranking Structure Candidates by Mass Spectra

@inproceedings{Kerber2005CaseVM,
  title={Case via Ms : Ranking Structure Candidates by Mass Spectra},
  author={Adalbert Kerber and Markus Meringer and Christoph R{\"u}cker},
  year={2005}
}
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
11 Citations
23 References
Similar Papers

Citations

Publications citing this paper.
Showing 1-10 of 11 extracted citations

References

Publications referenced by this paper.
Showing 1-10 of 23 references

and M

  • T. Grüner, A. Kerber, R. Laue
  • Meringer. MOLGEN 4.0. MATCH Commun. Math. Comput…
  • 1998
Highly Influential
5 Excerpts

Molecular Structure Generation with MOLGEN

  • C. Benecke, T. Grüner, A. Kerber, R. Laue, T. Wieland
  • new Features and Future Developments. Fresenius J…
  • 1997
Highly Influential
5 Excerpts

Mathematical Models for Combinatorial Chemistry and Molecular Structure Elucidation

  • M. Meringer
  • Logos–Verlag Berlin
  • 2004

Molgen–cid

  • J. Braun, R. Gugisch, A. Kerber, R. Laue, M. Meringer, C. Rücker
  • A Canonizer for Molecules and Graphs Accessible…
  • 2004
1 Excerpt

Similar Papers

Loading similar papers…