As realistic case studies, we analyzed compounds for which there was a mistake in the original assignment. While many different causes might have led to those mistakes, they allow us to test on realistic examples if spec2struct could have been used to predict the correct structure if it were provided with 1 H NMR and C NMR spectra of this compound. Figure shows four such examples. For these cases, we first compare how close the simulated spectra of the correct compound are to the initial incorrect structural proposal (beige boxes in Figure ). In all cases, spect2struct indicates a low similarity of the original, incorrect assignment to the spectra of the correct compound, potentially preventing an incorrect assignment. The green box indicates the top-3 rewards for proposed molecules according to our pipeline. The NMR for the structure analyzed by Macías et al. was later reevaluated by Takikawa et al. Hofer et al. However, our spec2struct pipeline can not only highlight a potentially incorrect assignment but also propose a potentially better one. For this, we used the entire spec2struct pipeline (retrieval and GA) to autonomously find a better match to the spectra of the correct compounds (green boxes in Figure ). In all cases shown in Figure , spec2struct identifies the correct structure, with notably higher scores than the ones observed for the original incorrect assignment. Of course, our approach still would not be able to catch all possible mistakes. For instance, our current implementation does not fully handle stereochemistry but might easily extended by this functionality by also including encoders for additional spectroscopic techniques, such as nuclear Overhauser effect spectroscopy (NOESY).