Jena Alliance course: Computer-Assisted Structure Elucidation of Natural Products

Prof. Dr. Christoph Steinbeck, Analytical Chemistry - Cheminformatics and Chemometrics, Friedrich-Schiller-University Jena


Theme of the workshop:

Structures of newly discovered natural products (secondary metabolites) are elucidated based on spectroscopic data. Such data typically comprises 1D and 2D NMR spectroscopy as well as mass spectrometry. Computer-Assisted Structure Elucidation (CASE) can be used to expedite this process. This course will outline the methods used in CASE and provide hands-on exercises.


  • Introduction to structure elucidation with 1D and 2D NMR
  • Comparison of manual and computational structure eludication
  • Introduction into CASE systems
  • Hand-on exercises with existing CASE software

Time: 9 – 12 am

The number of participants will be limited to 20 in order to assure a workshop environment conducive to hands-on exercises. As this will be an online cours, Students to have their own computer available and a good command of their operating systems (Windows, Mac or Linux). Participants need to be able to use a text editor and the command line (shell). They will also need to install the software “LSD (logic for structure determination” for the hands-on exercises. Instructions for this will be send in time before the meeting.

To register please send an email to
First come, first served!

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