Table 2. Factors considered in mod-matTFA.
Values 0/1 refer to the binary codification for the full factorial design (S3 Table). In total, 26 combinations were tested.
| Temperature, t (°C) | (0): 25 (1): 37 |
| Ionic strength, I (M) | (0): 0 (1): 0.25 |
| Salinity, S (g/kg) | (0): 0 (1): 13.74 |
| Adjustment method | (0): Extended Debye-Hückel equation (1): Davies equation |
| Parameter A | (0): T-dependent* (1): T,S-dependent |
| Metabolite concentration values | (0): Default matTFA (1): experimental data |
* T is temperature in K. There is a ‘default matTFA’ constraint regarding set concentrations values for cofactors (AMP, ADP and ATP) as included in the original matTFA code. ‘Experimental data’ refers to the use of published metabolomics data (S2 Dataset), setting the lower and upper bound for the simulation as 90–110% of the concentration values.