In a similar fashion, we analyzed the matched 1 H and The results from the two shift calculations reveal that ACD generated the most accurate spectra simulations, with MNova coming in second, exhibiting the smallest errors of approximately 0.157 ppm and 0.159 ppm for 1 H shifts and 2.643 ppm and 2.739 ppm for C NMR shifts, respectively, when using the HungDist-Trunc method. MinSum performed worst with all padding strategies and all simulation techniques (see Figure ).