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The gradual increase of the energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital in the order of Au13 less then PtAu12 less then IrAu12 was observed by electrochemical measurement and optical spectroscopy. This study provides a simple guiding principle to tune the electronic structures of heterometal-doped superatoms.Drug-induced liver injury (DILI) remains one of the key challenges in drug development due to the mechanisms of action being multifactorial in nature. This is particularly the case for idiosyncratic