From the 110 datasets (further referred to as full dataset, Figure , a), we identified 18 examples in the dataset for which 1 H and/or 13 C predictions were not possible because the detected number of signals did not correspond to the number of simulated ones, therefore, the NMR plausibility check was not possible (further information in SI, Chapter 6.2). Removing these data from the evaluation routine gave a dataset of 92 examples (Figure ). We found that 27 examples that correspond to 29% of the data were evaluated as fully consistent without human curation (assuming that mismatch of IR simulation data is tolerated, Figure ). For a further 18 datasets, only minor differences (one signal in 1 H NMR or C NMR outside the tolerance, no difference in IR and mass) were found (Figure ). The experience of the curation reveals that minor differences of the real data to the simulated data, in particular 1 H NMR and C NMR data can be tolerated and, therefore, an automated process assigning high scores also to data with minor differences can still be suitable to automatically differentiate consistent data from data that needs to be checked again for further clarification. For those examples, a future version of the routine could assign a score of 9 or 10 automatically -which would increase the suitability results according to an automated process to 49% (Figure ). Another 47 datasets (Figure , f) were found to have more than one mismatch in the NMR evaluation which could be clarified by examining the distinct NMR shifts in 40 of the given cases (Figure ). The check of those examples with more than one non-fitting shift in the NMR data comparison can be considered a quick check. After the quick check, 85 datasets (92%) were scored with 9 or 10 (Figure ). Nine remaining submissions did not fit well to the expected outcome (less than score 10 or 9 after the review of the 47 examples) and the differences of calculation/prediction to the obtained data was too large to be tolerated with a quick check of the data (Figure , i). This data was considered to be potentially wrong and required further investigation. Out of these, 7 compounds were found to be correct -they were false negative results of the curation process (Figure , k) and two out of nine datasets with a score from 0-7 were found to have incorrect structures assigned to the dataset.