Extended Data Fig. 5: Decision maker rules for autonomous discovery of supramolecular host-guest binding assemblies.
From: Autonomous mobile robots for exploratory synthetic chemistry
Replication. Data from the synthesis of a zinc cage in scale-out replication (red NMR traces) is checked for parity with NMR data from the screening stage (black traces) to ensure parity. Replicate samples are checked to pass both MS and NMR criteria, as for screening, to be judged as a ‘pass’. The 6 autonomous NMR repeats shown here illustrate the reproducibility of the synthesis at this larger scale. Host-Guest. Binding of guests to the cage is validated by 1H NMR. Cyclohexane successfully binds to the cage, as evidenced by shifts in the aromatic 1H NMR signals, while xylene shows no such shifts and is deemed to be a host-guest binding ‘fail’.
