Extended Data Fig. 2: Decision maker rules for parallel divergent organic synthesis.
From: Autonomous mobile robots for exploratory synthetic chemistry
Screening. Attempted synthesis of urea 6 where NMR and LC-MS data both meet the respective criteria; urea 6 is hence deemed successful and taken forward for scale-up replication. For reaction target 11, both NMR and LC-MS requirements failed and 11 is therefore deselected. Scale-up. NMR and LC-MS data from scale-up of synthesis of 6 is found to have parity with the screening sample and is judged as a ‘pass’. Diversification. Attempted synthesis of CuAAc-catalyzed product 19 is verified by LC-MS to be successful. Conditions: a. DCM, r.t, 12 h; b. DCM, r.t, 12 h; c. Cu(SO4), DCM:IPA:H2O, ascorbic acid, N2, 60 °C, 14 h.
