Investigating the correlations of spectral matching scores and computed chemical properties reveals a weak positive correlation between cosine similarity score and number of ion matches. Furthermore, there is a negative correlation between scores and molecular flexibility, the number of rotatable bonds, the number of atoms and number of electronegative atoms. These properties are co-correlated. The number of matching ions follows a similar trend. However, it shows weaker correlation with the number of atoms. Notably, molecular complexity does not correlate with the cosine similarity score, nor the number of matched ions (Figure ).