Evaluation of a H-1-C-13 NMR spectral library

A simple database of C-13/H-1-C-13 spectral lists for 11673 natural product s was created in standard commercial database format. Over 50% of the spect ra were predicted using HOSE code descriptors derived from the 50% of spect ra having experimental values. Prediction errors obtained by prediction of and comparison to the experimental spectra revealed an exponentially decayi ng dependence between the average absolute error and the depth of the match ing HOSE codes. A subset of the library containing over 1000 H-1-C-13 assig ned experimental spectral lists were used to test against eight alternate q uery data sets. These sets represent query data from various combinations o f 1D-C-13, 1D-DEPT, and 2D-H-1-C-13 spectra. Simulated query lists were gen erated using Monte Carlo methods. As expected, queries based on 2D-H-1-C-13 data were more likely to find the correct match under unfavorable conditio ns.