Post-processing Results were collected and converted into a library in the msp format and the predicted spectra underwent further filtering using the matchms 30 package. Filtering steps were tailored to ensure reliable comparison between predicted spectra and reference spectra: (i) the m/z values were restricted to the range of 70 to 700, (ii) peak intensities were normalized to the peak of maximum intensity, (iii) peaks with intensities below 1% of the maximum peak intensity were removed. A second dataset containing the top 5 intensity ions from both predicted and experimental spectra was created because in practice, only minimal spectral information is often available for annotation of compounds in experimental datasets.