For the database search augmentation experiment every GT spectrum was augmented by increasingly varying the chemical shift in the 1 H and 13 C dimension. This was performed by randomly or systematically adding or subtracting a fraction of the full spectral w indow to the chemical shifts. Given a spectral window of 180 ppm for the carbon shifts, 1% corresponds to a shift of the peak by 1.8 ppm. For the hydrogen spectrum, given a spectral window of 9 ppm, the 1% shift was 0.09 ppm. The shifts were added or subtr acted to the peaks and then the matching algorithms were applied which were normalizing the shifts between -0.5 and 0.5 before using the different matching strategies. The top-1 and top-3 accuracy metrics discussed in the Results and Discussion section pertain to the proportion of instances where the correct molecule was identified as either the first selection or within the top three selections, respectively, dur ing the search task.