We take the vibrational signature of the solvent in the range from 2850-3050 cm -1 as an example to illustrate how the MD-based approach can aid the peak assignment in experimental spectra. The zoom-ins are shown in Figure and d for measured and simulated Raman spectra, respectively. Comparing the measured Raman spectra of dry and wet sample, two additional spectral features are observed at ≈ 2900 and 3000 cm -1 for the wet sample. These peaks could be originating from the remaining precursor BDBA (see also Figure in SI) or the solvent molecules trapped inside the pores. The simulated spectra now clearly prove that these two additional spectral features must originate from the 1,4-dioxane solvent. Normal mode analysis of isolated 1,4-dioxane molecules suggest that those must be attributed to C-H symmetric and asymmetric stretching modes. The C-H stretching modes of COF-1 appear closer to 3200 cm -1 .