Application: Diterpene Structure
Elucidation from NMR
[GMD with Analyticon GmbH, Berlin]
Task:
-
given: the C13-NMR (nuclear magnetic resonance) spectra
of a diterpene molecule
-
find: the skeleton class it belongs to (e.g. "Labdan")
Approach:
-
several ML/data mining algorithms tried (C4.5, backprop,
Foil, RIBL)
Result:
-
new algorithm RIBL performed best and to expert's satisfaction
promises to greatly reduce the very high manual effort
required so far
