Fig. 6: Five-dimensional space of catalyst compositions.

a, 756 PBAs, catalysts with a general formula KM_B[M_A(CN)₆], were prepared by the robot in separate vials using the co-precipitation method. Up to two aqueous solutions of M_A and up to five of M_B were pipetted automatically with specified volumes to prepare the PBA catalyst suspensions, each with a final volume of 200 µl in individual vials, followed by 24 h of ageing at room temperature. b, Irrespective of the composition, these nanomaterials were particles approximately 50 nm in size. Uniformity of metal distributions was confirmed by energy-dispersive spectroscopy. For large-area scanning electron microscopy images and all experimental details, see Supplementary Information Section 8. Scale bars, 20 nm. c, Five-dimensional hyperspace of yields of styrene oxide reconstructed by spectral unmixing. d, Five-dimensional hyperspace of selectivity of styrene oxide reconstructed by spectral unmixing. e, At least five PBAs (red markers 1–5 here and black circles in the corresponding hyperspace in c) showed yield–selectivity properties better than previously studied PBAs (blue markers), as well as some other controls (grey markers: Mn²⁺, Fe²⁺, Co²⁺, Ni²⁺, Cu²⁺, Fe(CN)₆³⁺, Co(CN)₆³⁻ and the last one without any catalyst; see raw data in Supplementary Table 34). f, The robotically reconstructed hyperspace allowed for the identification of four products unreported in previous PBA studies of this reaction (20d, 20e, 20f and 20g shown on green backgrounds) and for the reconstruction of the reaction’s mechanistic network involving four intermediates 20h, 20i, 20j and 20k. The blue fishhook arrows on species 20d indicate the electron flow to furnish aldehyde 20b (R = t-BuOO, t-BuO or HO), whereas the purple fishhook arrows on species 20k indicate the electron flow to furnish epoxide 20c (ref. ⁵⁶). For the generation of radicals from tert-butyl hydroperoxide, see Supplementary Information Section 8.7.