Table 4.
Integration of thermodynamics data from the Group Contribution approach (GC) and eQuilibrator (eQ)
| Compounds | Reactions | |
|---|---|---|
| All | 33 958 | 36 193 |
| Structures (GC) | 28 087 (100%) | 36 193 (100%) |
| Complete (GC) | – | 18 930 (52%) |
| Accepted (GC) | 9208 (33%) | 6141 (17%) |
| Structures (eQ) | 17 510 (62%) | 36 193 (100%) |
| Complete (eQ) | – | 17 440 (48%) |
| Accepted (eQ) | 10 580 (37%) | 13 298 (37%) |
| Final | 19 788 (70%) | 19 439 (54%) |
The two approaches can only be applied to compounds for which structures are available. The number of reactions in rows denoted ‘Structures’ includes any reactions for which a reagent has associated thermodynamics data, and the number of reactions in rows denoted ‘Complete’ includes any reactions for which all reagents have associated thermodynamics data. The ‘Final’ number of reactions includes the total number of reactions for which the thermodynamics data were accepted for GC approach and eQ. “Accepted" means the data were utilized if it passed several basic tests, but precedent was placed on data from eQuilibrator (see the main text).