A spectral chip structure design method includes: obtaining an application-specific spectral library, and determining a spectral principal component based on the application-specific spectral library; performing non-negative processing on the spectral principal component to obtain a non-negative spectral principal component; and determining transmission spectra of the spectral chip structure based on the non-negative spectral principal component. By summarizing spectral features of the application-specific spectral library through the spectral principal component, a quantitative evaluation for the spectral library is realized and then by designing the spectral chip structure on this basis, a targeted quantitative design on the application-specific spectral library can be realized and the accuracy of reconstructing spectra by the spectral chip can be improve