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Automatic NMR-Based Identification of Chemical Reaction Types in Mixtures of Co-Occurring Reactions

Figure 4

Representation of the six output layers of a 49×49 CPNN trained with 7578 mixtures of two reactions.

High values of the weights in each output layer are represented by blue, and low values by red. Output layers corresponding to the following reaction types, from left to right: First row – [3+2] photocycloaddition of azirines to C = C and [2+2] photocycloaddition of C = C to C = O reaction types. Second row – [4+2] and [4+4] photocycloaddition of olefins to carbon-only aromatic rings, and [2+2] photocycloaddition of C = C to C = C reaction types. Third row – [3+2] photocycloaddition of s-triazolo[4,3-b]pyridazine to C = C and [2+2] photocycloaddition of C = C to C = S reaction types.

Figure 4

doi: https://doi.org/10.1371/journal.pone.0088499.g004