On the test set of 947 cases, SIRIUS found the correct formula for about 98% of the test cases while it found the correct structure for about 67%. For 6 cases out of 947 SIRIUS did not return any structures. At this point, it should be highlighted that the CSI:FingerID method from SIRIUS for structure identification has been trained on the NIST dataset (NIST v17). As it is discussed in the original study for the SIRIUS tool, the presence of spectra for a given test structure in the training set can significantly boost performance even if these spectra which are used when testing are not the exact same spectra used in training .