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Consistent Estimation of Gibbs Energy Using Component Contributions

Figure 1

The development of Gibbs energy estimation frameworks.

The coverage is calculated as the percent of the relevant reactions in the KEGG database (i.e. reactions that have full chemical descriptions and are chemically balanced). The median residual (in absolute values) is calculated using leave-one-out cross-validation over the set of reactions that are within the scope of each method. Note that the reason component contribution has a higher median absolute residual than RC is only due to its higher coverage of reactions (for reactions covered by RC, the component contribution method gives the exact same predictions). *The residual value for Alberty's method is not based on cross-validation since it is a result of manual curation of multiple data sources – a process that we cannot readily repeat.

Figure 1

doi: https://doi.org/10.1371/journal.pcbi.1003098.g001