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1. Based on the structural information of synthesized platinum nanoparticles (PtNPs), new virtual PtNPs with diverse structural parameters are populated. All virtual PtNPs vary in size and surface modification. For surface modification, each virtual PtNPs has one of six different ligand modifications, and the number of ligands on the surface of each virtual PtNPs is different. In the size distribution analysis (Figure A), the library PtNPs (blue) fill the size gap caused by the limited number of experimental PtNPs (red).
2. The calculated nanodescriptors are utilized to show the chemical space of library PtNPs through principal component analysis (PCA). Both the top two and top three principal components are used to represent the distribution of library PtNPs. They demonstrate structural diversity in both 2D and 3D chemical space, effectively bridging the structural gap caused by the limited number of experimental PtNPs (Figure B-C).
