The VersaDB GUI was employed for constructing customised structural and spectral databases. The methodology previously outlined was subsequently applied. ( ) Briefly, the process involved an automated structural inquiry utilising the 'for all selected categories' function of VersaDB. This function allowed the transmission of HTTP requests via the LOTUS API, applying a singular chosen criterion: 'T: All_Taxonomy_DB: family: Pinaceae'. This approach entailed a comprehensive search for structures documented within botanical species affiliated with the Pinaceae family. This was executed by leveraging the entirety of available taxonomic databases originating from the LOTUS Natural Product Occurrence Database. The resultant compilation of structures, each accompanied by its respective LOTUS ID, was archived in two analogous files: cfmidinput.txt and structuraldb.txt. These files served as input for the MS 2 and 13 C NMR spectra prediction or were employed as the structural database within the SIRIUS and NAP platforms. However, it requires formatting adjustments before it can be utilised in the NAP workflow. To achieve this, the file was subjected to processing using the web server. The original data, initially presented in the 'SMILES -CompoundID' format, undergo enhancement and transformation into a novel arrangement: "Monoisotop-icMass InChI SMILES Identifier InChIKey2 InChIKey1 MolecularFormula king-dom_name superclass_name class_name subclass_name.". Additional metadata from LOTUS, encompassing chemical and physical attributes, taxonomic classification, and chemontology information according to the NPClassifier ontology, were consolidated and stored within a file named "cfmid input.tsv.". The "predict both properties" functionality within VersaDB was subsequently employed to predict both MS 2 and 13 C NMR spectral properties. Concerning 13 C chemical shifts prediction, the VersaDB system incorporated an adaptation of Kuhn and Nuzillard's approach, leveraging the nmrshiftdb2 packages. The outcome was the "13CNMRDatabase.sdf" file containing the structures, their 13 C nmrshiftdb2-predicted chemical shifts in the style of ACD/Labs CNMR Predictor, and all compound-related metadata gathered from LOTUS, encompassing biological, chemical taxonomy, and physicochemical properties. This "13CNMRDatabase.sdf" file was then imported into ACD/NMR Workbook Suite 2012 (ACD/Labs, Ontario, Canada), where the predicted 13 C chemical shifts underwent validation using the "check chemical shifts" option. The prediction of MS 2 spectra was conducted using the CFM-ID 4.2.6.0 docker image. MS 2 spectra were predicted across three collision energies, employing the pre-trained CFM-ID models. This process culminated in the creation of the definitive custom in silico mass spectral database file, denoted as "MSMSspectraDatabase.mgf", along with the "annotationGNPSformat.tsv" file containing the compound's metadata. These outputs were fashioned to meet the requirements for publishing the database on the GNPS platform.