1. Reproduction of Experimental HSQC Spectra: Our analysis revealed that among the four simulation techniques (ACD, MNova, DFT, ML), ACD was the most proficient in accurately reproducing the number of spectral peaks found in experimental HSQC spectra. We further investigated the shift prediction performance of these techniques by incorporating three peak-matching methodologies-MinSum, EucDist, and HungDistalongside three padding approaches-Zero, Trunc, NN.