The desorption temperature and the four cycle step times, namely, adsorption step time, purge step time, desorption step time and cooling step time, are subject to an optimisation routine to determine the combination of values that lead to the best performance. The possible choices for these parameters contain inherent performance trade-offs, defining a Pareto front. The point with 95% purity is selected from the Pareto front as representative of the material's performance metrics. This is enforced by doing a formal pareto-search only on the first two criteria above. The pareto approach follows the formalism established by the Pareto Differential Algorithm (PDE) . For each solution in the database the two key properties (free energies of adsorption) are calculated using the selected models as well as their attendant uncertainty estimates. The pareto front is estimated using the dual maximization of -∆G CO2 and ∆G N2 . Each front consists of solutions that are non-dominated i.e. no solution is poorer in both criteria along the front. These solutions are "locallyefficient" as defined in the PDE algorithm. each solution is locally non-dominated within a short-radius in the feature space defined by the two properties in this case. We deviate from a full pareto approach at this stage by deferring to this sequence once the pareto fronts have been identified. The entire space is filtered by deselecting candidates with very large uncertainties (>20-30% typically). Finally each front is re-ranked in the order of increasing complexity as estimated by their SCS scores.