Creating a database containing NPs associated with their spectral properties requires collecting the corresponding chemical structures. At first, in the framework of this study, a DB containing the NPs isolated from plants belonging to the Pinaceae family was created. The corresponding chemical structures were downloaded from the LOTUS database using the VersaDB GUI. VersaDB is a recently developed Pythonbased graphical user interface that integrates the opensource database and webserver LOTUS, CFM-ID, and nmrshiftdb2 in a unique dereplication workflow.( ) It has been designed to create local custom databases of NPs selected according to biological and chemical taxonomic criteria from the LOTUS DB. The resulting structural DB and the corresponding MS and 13 C NMR predicted spectral DBs can be further used to perform dereplication of complex mixtures through dedicated platforms and software such as SIRIUS, NAP (MetFrag algorithm will use the structural database to predict and compare spectra to experimental data), GNPS, MetGem and ACD/Labs DB. Structure inquiry was initiated targeting the Pinaceae plant family. As a result, 2,790 non-redundant structures were obtained. The 5 most represented chemical superclasses were distributed as follow: diterpenoids (469, 16.8%), triterpenoids (316, 11.3%), sesquiterpenoids (306, 11.0%), flavonoids (287, 10.3%), and lignans (173, 6.2%). Structures which could not be classified by NPClassifier were labelled as "nan". (Fig. ) The structural DB was then used to build the MS 2 and the 13 C NMR spectral DBs using VersaDB program. The default prediction settings were applied for both prediction tools within the VersaDB application (CFM-ID4.2.6 and NMRShiftDB), and MS 2 spectra were predicted for three collision energies in [M+H] + mode. The prediction was operated in 1 h 15 min and 26 sec with a PRECISION 3650 computer, equipped with an Intel(R) Core(TM) i9-10900K CPU @ 3.70GHz 3.70 GHz processor and with 64.0 Go RAM. The predicted 13 C NMR chemical shift values were then imported to the database management software ACD/NMR Workbook to check and correct the predicted chemical shift of each structure. Among inspected structures, 258 contained suspicious chemical shifts and thus were corrected using the ACD/NMR Workbook Suite. This database was then used for spectral matching with each chemical shift clusters resulting from the HCA of experimental spectra.