Additionally, we simulate harmonic IR and Raman spectra for acetone in other solvents, comparing our results with experimental data to evaluate the performance of the approach and identify potential weaknesses that need to be addressed. The clear understanding of the reliability and limitations of our methodology obtained in this work is a key step on the path from the simpler solute-solvent systems to the modeling of more complex biomolecular systems, such as lipid membranes, proteins, and nucleic acids. The workflow for simulating harmonic IR and Raman spectra of solute-solvent systems is shown in Figure . It is separated into three major steps that each include three tasks.