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Consistent Estimation of Gibbs Energy Using Component Contributions

Figure 4

Cumulative distributions for the cross-validation results.

The CDF of the absolute-value residuals for both group contribution (, pink) and component contribution (, purple). The reactions were separated to ones which are (A) linearly-dependent on the set of all other reactions ( is in the range of , the stoichiometric matrix of all reactions except ), and (B) to ones which are linearly-independent (and thus component contribution uses group decompositions for at least part of the reaction). We found an 80% reduction in the median for the former set and no significant change for the latter (p-value = ).

Figure 4

doi: https://doi.org/10.1371/journal.pcbi.1003098.g004