Complementing this, we designed a set of strategies that incorporate three peak-matching and three peak-padding techniques to address peak mismatches. Our results provide various quality assessment metrics, such as peak count errors, shift accuracy, and computation speed for the matching/padding techniques. The methodology's versatility was successfully confirmed through evaluations involving database search and structure discrimination tasks, with challenges scaling from similar molecules (Level 1) to regioisomers (Level 2) and finally, to stereoisomers (Level 3). The practical utility of our tool was shown through successful application to previously misassigned molecules from literature as curated from Sarotti et al. . We also provide a Google Colab notebook which houses these tools for convenient matching of simulated and experimental data, thus facilitating structure elucidation. The notebook can be accessed via