Dr. Markus Meringer Dipl.-Math. I have left the University of Bayreuth. My new e-mail is For updated information please visit my profiles at XING or LinkedIn and my account at PublicationsList.org.

• Room: 743 NWII
• Phone: +49 (0921) 55 3386
• Fax: +49 (0921) 55 3385
• E-mail: Markus.Meringer@Uni-Bayreuth.De

Publications (Preprints):

1. M. Meringer: Erzeugung regulärer Graphen. Diploma thesis, University of Bayreuth, January 1996.

2. T. Grüner, R. Laue, M. Meringer: Algorithms for Group Actions: Homomorphism Principle and Orderly Generation Applied to Graphs. DIMACS Series in Discrete Mathematics and Theoretical Computer Science 28, 113-122, 1997.

3. G. Brinkmann, M. Meringer: The Smallest 4-regular 4-chromatic Graphs with Girth 5. Graph Theory Notes of New York XXXII, 40-41, 1997.

4. T. Grüner, A. Kerber, R. Laue, M. Liepelt, M. Meringer, K. Varmuza, W. Werther: Bestimmung von Summenformeln aus Massenspektren durch Erkennung überlagerter Isotopenmuster. MATCH Communications in Mathematical and in Computer Chemistry 37, 163-177, 1998.

5. T. Grüner, A. Kerber, R. Laue, M. Meringer: MOLGEN 4.0. MATCH Communications in Mathematical and in Computer Chemistry 37, 205-208, 1998.

6. T. Grüner, A. Kerber, R. Laue, M. Meringer, K. Varmuza, W. Werther: MASSMOL. MATCH Communications in Mathematical and in Computer Chemistry 38, 173-180, 1998.

7. M. Meringer: Fast Generation of Regular Graphs and Construction of Cages. Journal of Graph Theory 30, 137-146, 1999.

8. T. Grüner, A. Kerber, R. Laue, M. Meringer: Mathematics for Combinatorial Chemistry. Scientific Computing in Chemical Engineering II, 74-81, Springer-Verlag 1999.

9. R. Gugisch, A. Kerber, R. Laue, M. Meringer, J. Weidinger: MOLGEN-COMB, a Software Package for Combinatorial Chemistry. MATCH Communications in Mathematical and in Computer Chemistry 41, 189-203, 2000.

10. A. Kerber, R. Laue, M. Meringer and K. Varmuza: MOLGEN-MS: Evaluation of Low Resolution Electron Impact Mass Spectra with MS Classification and Exhaustive Structure Generation. Advances in Mass Spectrometry 15, 939-940, Wiley 2001.

11. R. Gugisch, A. Kerber, R. Laue, M. Meringer, C. Rücker: Kombinatorische Chemie, eine Herausforderung für Mathematik und Informatik. Spektrum 1/02, Universität Bayreuth, 64-67, 2002.

12. J. Meiler, M. Meringer: Ranking MOLGEN Structure Proposals by 13C NMR Chemical Shift Prediction with ANALYZE. MATCH Communications in Mathematical and in Computer Chemistry 45, 85-108, 2002.

13. C. Rücker, M. Meringer: How Many Organic Compounds are Graph-Theoretically Nonplanar? MATCH Communications in Mathematical and in Computer Chemistry 45, 153-172, 2002.

14. C. Rücker, G. Rücker, M. Meringer: Exploring the Limits of Graph-Invariant- and Spectrum-Based Discrimination of (Sub)structures. Journal of Chemical Information and Computer Sciences 42 (3), 640-650, 2002.

15. A. Kerber, R. Laue, M. Meringer: An application of the structure generator MOLGEN to patents in chemistry. MATCH Communications in Mathematical and in Computer Chemistry 47, 169-172, 2003.

16. J. Braun, R. Gugisch, A. Kerber, R. Laue, M. Meringer, C. Rücker: MOLGEN-CID, A Canonizer for Molecules and Graphs Accessible through the Internet. Journal of Chemical Information and Computer Sciences 44 (2), 542-548, 2004.

17. A. Kerber, R. Laue, M. Meringer, C. Rücker: MOLGEN-QSPR, a Software Package for the Study of Quantitative Structure Property Relationships. MATCH Communications in Mathematical and in Computer Chemistry 51, 187-204, 2004.

18. M. Meringer: Mathematische Modelle für die kombinatorische Chemie und die molekulare Strukturaufklärung. Doctoral thesis, University of Bayreuth, May 2004. Published by Logos-Verlag, Berlin. (Also available: Kurzfassung/Abstract).

19. C. Rücker, M. Meringer, A. Kerber: QSPR with MOLGEN-QSPR: The Example of Boiling Points of Haloalkanes. Journal of Chemical Information and Computer Sciences 44 (6), 2070-2076, 2004.

20. A. Kerber, R. Laue, M. Meringer, C. Rücker: Molecules in Silico: The Generation of Structural Formulae and Applications. Journal of Computer Chemistry, Japan 3, 85-96, 2004.

21. R. Laue, T. Grüner, M. Meringer, A. Kerber: Constrained Generation of Molecular Graphs. DIMACS Series in Discrete Mathematics And Theoretical Computer Science 69, 319-332, 2005.

22. J. Braun, A. Kerber, M. Meringer, C. Rücker: Similarity of Molecular Descriptors: The Equivalence of Zagreb Indices and Walk Counts. MATCH Communications in Mathematical and in Computer Chemistry 54 (1), 163-176, 2005.

23. C. Rücker, M. Meringer, A. Kerber: QSPR Using MOLGEN-QSPR: The Challenge of Fluoroalkane Boiling Points. Journal of Chemical Information and Modeling 45 (1), 74-80, 2005.

24. A. Kerber, R. Laue, M. Meringer, C. Rücker: Molecules in Silico: Potential versus Known Organic Compounds. MATCH Communications in Mathematical and in Computer Chemistry 54 (2), 301-312, 2005.

25. C. Rücker, M. Scarsi, M. Meringer: QSAR of PPARγ Agonist Binding and Transactivation: Some Typical Problems Encountered in QSAR. Bioorganic & Medicinal Chemistry 14, 5178-5195, 2006.

26. A. Kerber, M. Meringer, C. Rücker: CASE via MS: Ranking Structure Candidates by Mass Spectra. Croatica Chemica Acta 79 (3), 449-464, 2006.

27. A. Kerber, R. Laue, M. Meringer, C. Rücker: Molecules in Silico: A Graph Description of Chemical Reactions. Journal of Chemical Information and Modeling 47 (3), 805-817, 2007.

28. R. Gugisch, A. Kerber, R.Laue, M. Meringer, C. Rücker: History and Progress of Structure Enumeration in Chemistry and its Applications. MATCH Communications in Mathematical and in Computer Chemistry 58 (2), 239-280, 2007.

29. C. Rücker, G. Rücker, M. Meringer: Y-Randomization and Its Variants in QSPR/QSAR. Journal of Chemical Information and Modeling 47 (6), 2345-2357, 2007.

30. N. Hertkorn, M. Meringer, R. Gugisch, C. Rücker, M. Frommberger, E. M. Perdue, M. Witt, P. Schmitt-Kopplin: High-Precision Frequency Measurements: Indispensable Tools at the Core of Molecular-Level Analysis of Complex Systems. Analytical & Bioanalytical Chemisty 389 (5), 1311-1327, 2007.

31. S. Slijkhuis, R. Snel, B. Aberle, G. Lichtenberg, M. Meringer, A. von Bargen: Results of a New Straylight Correction for SCIAMACHY. Proceedings of the Envisat Symposium 2007 (ESA SP-636), 2007.

32. E. L. Schymanski, C. Meinert, M. Meringer, W. Brack: The Use of MS Classifiers and Structure Generation to Assist in the Identification of Unknowns in Effect-Directed Analysis. Analytica Chimica Acta 615 (2), 136-147, 2008.

33. E. L. Schymanski, M. Meringer, W. Brack: Matching Structures to Mass Spectra Using Fragmentation Patterns – Are the Results as Good as they Look? To appear in Analytical Chemistry, 2009.

34. M. Meringer: Structure Enumeration and Sampling. To appear in Handbook of Chemoinformatics Algorithms, 2009.

Talks (Selection):

• Erzeugung regulärer Graphen, Kolloquium über Kombinatorik, November 17-18, 1995, Technische Universität Braunschweig.

• Erzeugung regulärer Graphen, Workshop Strukturgenerierung, July 12, 1996, Universität Bielefeld.

• Generation of Regular Graphs, Groups in Action '96, October 20-24, 1996, Wissenschaftszentrum Thurnau.

• Coupled Evaluation Algorithms for Molecular Structure Recognition using GC/MS, Workshop of Chemistry and Biology Group in the DFG Research Cluster "Efficient Algorithms", December 10, 1997, ZIF Bielefeld.

• Fast Generation Methods of Regular Graphs for Cages and Molecular Graphs, Twenty-Ninth Southeastern International Conference on Combinatorics, Graph Theory, and Computing, March 9-13, 1998, Florida Atlantic University.

• Ein Algorithmus zur Bestimmung der Summenformel aus niedrig aufgelößten Massenspektren im Zusammenspiel mit MS-Klassifikatoren, invited talk, May 27, 1998, Friedrich-Schiller-Universität Jena.

• MASSMOL: A Software Program for the Automatic Structure Elucidation using Quadrupole Mass Spectrometry, invited talk, November 2, 1999, Max Planck Institute of Molecular Plant Physiology.

• Software Demonstration: MOLGEN - A Structure Generator Provided with Molecular Descriptors and Possibility for Regression Analysis for the Purpose of QSPR, MATH/CHEM/COMP 2002, June 23-29, 2002, Inter-University Centre Dubrovnik.

• Possibilities and Limits of Automated Structure Elucidation - Interpretation and Verification of Mass Spectra, invited talk, February 5, 2004, Kiadis BV.

• CASE via MS: Generation of Molecular Structures and Structure Ranking by Mass Spectra, MATH/CHEM/COMP 2005, June 20-25, 2005, Inter-University Centre Dubrovnik.

• The Structure Generator MOLGEN and its Applications in Mass Spectrometry: Strategies Towards Automated Structure Elucidation, invited talk, July 6, 2006, Bruker Daltonik GmbH, Bremen.

Software:

• Genreg: A very fast structure generator for regular graphs.

• MOLGEN: A structure generator for molecular graphs.

• MSclass: Mass spectra classifiers developed by the Vienna Laboratory for Chemometrics.

• MOLGEN-MS: Coupled evaluation algorithms for mass spectra interpretation.

• MOLGEN-QSPR: Optimization of experiments in combinatorial chemistry.

• LC/MS-Analysis: Compound detection in complex mixtures using LC/MS data.

Research Topics:

• Chemoinformatics and Mathematical Chemistry:
• Generation of molecular structures,
• CASE (computer-aided structure elucidation, especially via LC/MS and GC/MS),
• CADD (computer-aided drug design, especially virtual screening, QSAR and QSPR).
• Constructive Combinatorics and Graph Theory:
• Construction of combinatorial objects (especially graphs, regular graphs and cages),

• Graph-theoretical algorithms.