Concerning MS 2 spectra, CFM-ID failed to predict spectra from 3 compounds since these were molecules for which the SMILES retrieved from LOTUS contained more than one structure. Consequently, MS 2 predicted spectral DB gathered 8,361 MS 2 spectra (3 collision energies x 2,787 compounds). To benefit from the NAP workflow as a complement to the forthcoming spectral matching with experimental databases, the structural database has been enriched, using the , with the following information: "MonoisotopicMass InChI SMILES Identifier InChIKey2 InChIKey1 MolecularFormula kingdom_name su-perclass_name class_name subclass_name". Compound identification from 13 C NMR data by the Cara-