Figure 10
Representative examples for typical misclassifications ('hard errors'). NMRShiftDB-molid: 10019871, atomID: 10189925 at heavy atom nr. 16 (0.62 ppm), atomID: 10189928 at heavy atom nr. 17 (0.27 ppm). NMRShiftDB-molid: 10021849, atomID: 10324987 at heavy atom nr. 22 (0.73 ppm), atomID: 10324990 at heavy atom nr. 23 (0.27 ppm). NMRShiftDB-molid: 20062578, atomID: 20958256 at heavy atom nr. 17 (3.53 ppm), atomID: 20958257 at heavy atom nr. 17 (2.72 ppm). NMRShiftDB-molid: 10027587, atomID: 11110950 at heavy atom nr. 7 (2.11 ppm), atomID: 11110951 at heavy atom nr. 7 (1.45 ppm). NMRShiftDB-molid: 10021815, atomID: 10323000 at heavy atom nr. 13 (1.96 ppm), atomID: 10323001 at heavy atom nr. 13 (1.11 ppm). NMRShiftDB-molid: 10022075, atomID: 10335470 at heavy atom nr. 13 (3.61 ppm), atomID: 10335471 at heavy atom nr. 13 (2.90 ppm). NMRShiftDB-molid: 21156, atomID: 283794 at heavy atom nr. 1 (8.21 ppm). NMRShiftDB-molid: 21324, atomID: 296084 at heavy atom nr. 2 (6.73 ppm). Provided shift values are experimental and not predicted shifts. Predictions are given in table 2. The corresponding descriptor set is provided in table 2 of additional file 1. The HOSE codes of these atoms are shown in table 4. The different descriptor sets for atoms 10189925 and 10189928 are shown in table 3.