In order to perform a comparative evaluation, we have used SIRIUS 4 , which offers multiple functions including chemical formula, as well as molecular structure, identification from mass spectra . SIRIUS' structure elucidation method, called CSI:FingerID, is a database retrieval method . It relies on Support Vector Machines (SVMs) for predicting a molecular fingerprint and subsequently compares the predicted fingerprint against those of a reference database in order to identify candidate structures. The input to the SVM is the MS/MS spectrum along with the corresponding computed fragmentation tree. CSI:FingerID has shown superior performance when compared to other existing tools for automatic identification of molecular structures from spectra data. In particular, it was the best performing method in the Critical Assessment of Small Molecule Identification (CASMI) contest for 2016 and 2017 . However, the performance of this method degrades significantly for cases that are not covered in the training set . Additionally, the dependence of CSI:FingerID on fragmentation tree data adds significantly to the running time of this method.