This experiment evaluates the performance of the MMT model using a selected set of 34 molecules for which all experimental data modalities ( 1 H, C, HSQC, COSY, IR, and MS) were available. The peaks of all real experimental data used in this study was manually peak picked to ensure accuracy and consistency. A preliminary study (Supplementary Section 2) revealed that multinomial sampling (MNS) combined with peak matching significantly outperformed greedy sampling, increasing identification accuracy from 50% to 90% (see Supplementary Figure ). Despite challenges in differentiating similar structures (examples in Supplementary Figure ), we adopted MNS with spectral error ranking, replacing greedy sampling for this experiment.