To evaluate the MIST reproducibility, we followed the training and testing instructions as delineated in the documentation on its GitHub repository (). It is crucial to note that the version corresponding to the published paper by Goldman et al. [2] is MIST v1.0.1. The latest version on GitHub, MIST v2.0.0, introduces a few enhancements, including the elimination of the dependency on SIRIUS for annotating MS/MS spectrum peaks with their corresponding sub-formulas. For our reproducibility analysis, we focused on MIST v1.0.1 to ensure alignment with the version detailed in the publication by Goldman et al. [2].