Fig. 3: Relative probabilities for different initial-site compositions of complete fragmentation channels of ethanol dications leading to H\({}_{3}^{+}\), H₃O⁺, H₂O⁺, and CH\({}_{4}^{+}\).

The left panel of each plot shows the probability distribution evaluated by Monte-Carlo uncertainty propagation as a violin plot, where the white circle is the median, the black rectangle indicates the middle 50% of the distribution, the thin black line indicates range of the distribution excluding outliers, and the (vertical) width of the distribution denotes the probability of each value. The right panel is a log-scale plot of the mean values of the same data with 1σ error bars, assuming normal statistics. a Results for H\({}_{3}^{+}\)+ C₂H₃O⁺. The overall probability for this channel, \(P({{{{{{{{\rm{H}}}}}}}}}_{3}^{+})\), is 0.0362 ± 0.0020. The relative probabilities shown in the panel, which sum to 1.0, are conditional so that the overall site-specific probability of P(H_βH_αH_O), for example, is the product of \(P({{{{{{{{\rm{H}}}}}}}}}_{3}^{+})\) and the value of [H_βH_αH_O]⁺ plotted in the panel. b The same format as (a) but now for H₃O⁺+ C₂H\({}_{3}^{+}\) with P(H₃O⁺) = 0.03989 ± 0.00098. The same shading of the violin plots in (a) and (b) indicates the same initial site composition in H\({}_{3}^{+}\) and H₃O⁺. c H₂O⁺+ C₂H₄O⁺ with P(H₂O⁺) = 0.0110 ± 0.0014. d CH\({}_{4}^{+}\)+ CH₂O⁺ with \(P({{{{{{{{\rm{CH}}}}}}}}}_{4}^{+})\) = 0.0083 ± 0.0015. All of the probabilities above are relative to complete fragmentation channels, that is, using only the first term in the denominator of Eq. (1), which is found in the Methods section. Source data are provided as a Source Data file.