To validate our approach, we tested it on 1,000 randomly chosen molecules from our test set (based on molecules from patents) for which we had access to 1 H NMR, Retrieval from databases and the importance of combining spectra We first analyzed how often we retrieve the correct compound by combining various spectroscopic techniques. For this, we encode spectra using our aligned encoders and then combine the cosine similarities of the encoded spectra with the database of encoded molecules. Figure shows statistics on how many times we retrieve the correct molecule. We can clearly observe that the combination of multiple spectroscopic techniques our approach enables is necessary to achieve a high retrieval performance. While we can retrieve around 70 % of the compounds when utilizing only IR spectra, the performance increases to 95.5 % when we combine two techniques and 98.5 % (blue bars in Figure ) once we combine three techniques (gray bar in Figure ). This is also reflected in Figure where we observe that combining all three methods also leads the correct compound to typically be better ranked when retrieving from the Figure : Retrieval performance analysis using different combinations of spectroscopic techniques. A. Fraction of molecules correctly retrieved at rank 1 for different spectroscopic combinations, demonstrating improved retrieval accuracy when multiple spectroscopic techniques are combined. The results show that combining multiple spectroscopic techniques, particularly three spectra, leads to the most robust retrieval performance. B. Distribution of retrieval ranks for different spectroscopic combinations (IR, NMR, and their combinations), showing ranks from 1 to 15. Lower ranks indicate better performance, with the combination of three spectra yielding the lowest average ranks.