Skip to main content
SpringerLink
Log in
Book cover

Software Development in Chemistry 4 pp 187–195Cite as

Towards the Automatic Generation of a Mass Spectrum from the Structure of a Compound

  • Conference paper

Abstract

A system is developed that automatically predicts for a given organic structure the main fragmentation steps and the corresponding peaks in its mass spectrum. This is accomplished by interpretation of fragmentation rules stored in an external file. Physicochemical parameters calculated by empirical methods are used to decide which fragmentations and rearrangements occur preferentially.

This is a preview of subscription content, log in via an institution.

Chapter
USD   29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD   84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD   109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Learn about institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Gasteiger J, Hutchings MG, Christoph B, Gann L, Hiller C, Löw P, Marsili M, Saller H, and Yuki K (1987) Topics Curr Chem, 137:19–73

    CAS  Google Scholar 

  2. Rose P and Gasteiger J, this issue

    Google Scholar 

  3. Gasteiger J and Marsili M (1980) Tetrahedron, 36:3219–3228

    Article  CAS  Google Scholar 

  4. Hutchings MG and Gasteiger J (1983) Tetrahedron Lett, 24:2541–2544

    Article  CAS  Google Scholar 

  5. Gasteiger J and Sailer H (1985) Angew Chem, 97:699–701

    Article  CAS  Google Scholar 

  6. Gasteiger J and Hutchings MG (1984) J Chem Soc Perkin 2, 559–564

    Google Scholar 

  7. Gasteiger J (1978) Comput Chem, 2:85–88

    Article  CAS  Google Scholar 

  8. Gasteiger J (1988) in Physical Property Prediction in Organic Chemistry Springer-Verlag, Heidelberg

    Google Scholar 

  9. Gasteiger J and Hutchings MG (1984) J Am Chem Soc, 106:6489–6495

    Article  CAS  Google Scholar 

  10. Hutchings MG and Gasteiger J (1986) J Chem Soc Perkin 2, 447–454

    Google Scholar 

  11. Hanebeck W, Sailer H, and Gasteiger J (1988) In Gasteiger J, (ed), Software-Entwicklung in der Chemie 2, Springer-Verlag, Heidelberg

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Organisch-chemisches Institut, Technische Universität München, Lichtenbergstr. 4, D-8046, Garching, West Germany

    W. Hanebeck, K. Rafeiner, K.-P. Schulz, P. Röse & J. Gasteiger

Authors
  1. W. Hanebeck
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. K. Rafeiner
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. K.-P. Schulz
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. P. Röse
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. J. Gasteiger
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Institute of Organic Chemistry, Technical University of Munich, Lichtenbergstraße 4, D-8046, Garching, Germany

    Johann Gasteiger

Rights and permissions

Reprints and permissions

Copyright information

© 1990 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Hanebeck, W., Rafeiner, K., Schulz, KP., Röse, P., Gasteiger, J. (1990). Towards the Automatic Generation of a Mass Spectrum from the Structure of a Compound. In: Gasteiger, J. (eds) Software Development in Chemistry 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-75430-2_21

Download citation

  • DOI: https://doi.org/10.1007/978-3-642-75430-2_21

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-52173-0

  • Online ISBN: 978-3-642-75430-2

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation