Scope

The scope of SPINUS - WEB is mainly determined by the structures and chemical shifts that were used for training the neural networks. Acceptable structures must also be processed by CORINA and PETRA, each of them has its own scope.

Accordingly, SPINUS - WEB predictions are restricted to:

  • CHn protons (no predictions for hydrogen atoms bonded to heteroatoms are made),
  • compounds containing elements C, H, N, O, S (some oxidation states), F, Cl, Br, or I.
  • After a structure is submitted for prediction, SPINUS - WEB performs some checks. If an element other than the above-mentioned is detected, or if CORINA or PETRA can't run smoothly, the page with the results will include a warning message.

    Concerning coupling constants, only 1H-1H couplings are considered and predicted (e.g., proton-fluorine and proton-carbon couplings are not included).

    Last updated 27 December 2011