We developed an approach for this mapping that takes into account the distance between symmetric atoms and the chiral center, with some additional logic implemented to make the chirality split reliant on the difference in proximity to surrounding functional groups and the chiral center. A comprehensive explanation of the implemented HSQC generation logic is provided in the Methodology section. Notably, the HSQC reconstruction logic implemented here and the logic from the commercial software solution result in different outcomes. This divergence is due to the different strategies each approach uses in handling molecule symmetry and chirality, among other factors, which eventually lead to a difference in the number of peaks generated (see illustrative example of Glycyrrhetinic acid in Figure ). To initiate our methodological investigation, we started with an examination of the quality variations among the different simulation techniques applied to the public HMDB database, containing 848 molecules. Our evaluation criteria focused on discrepancies in peak count and the accuracy of shift prediction, as described in the forthcoming sections.