A simple database of ¹³C/¹H-¹³C spectral lists for 11,673 natural products was created in standard commercial database format. Over 50% of the spectra were predicted using HOSE code descriptors derived from the 50% of spectra having experimental values. Prediction errors obtained by prediction of and comparison to the experimental spectra revealed an exponentially decaying dependence between the average absolute error and the depth of the matching HOSE codes. A subset of the library containing over 1000 ¹H-¹³C assigned experimental spectral lists were used to test against eight alternate query data sets. These sets represent query data from various combinations of 1D-¹³C, 1D-DEPT, and 2D-¹H-¹³C spectra. Simulated query lists were generated using Monte Carlo methods. As expected, queries based on 2D-¹H-¹³C data were more likely to find the correct match under unfavorable conditions.

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