S-EPMC10763559 - Towards routine organic structure determination using Raman microscopy† † Electronic supplementary information (ESI) available: ORCA input file examples and computational protocol; match scores for monomer, dimer and tetramer modeling for molecules 1 through 12; information on optimized structures from which Raman spectra were calculated, including optimized atomic coordinates and energies; experimental and theoretical Raman spectra of all samples; commercial sources for all chemicals; synthesis results for the reduction of molecule 13; equation for SARA's pre-processing compression function. See DOI: https://doi.org/10.1039/d3sc02954a