The initial step of the developed workflow involved the automatic compilation of tailored structural and predicted spectral databases, including the biological origin of the sample. This approach grants the crucial role of contextualization in NP research by narrowing down the pool of candidate structures whose affiliation with a specific plant species, genus, or family has been previously documented. It is also imperative to clarify that this step relies on queries from the LOTUS natural product database, built directly from Wikidata. The data are organized in triples, containing referenced structure-organism pairs that establish relationships between distinct molecular structures and the living organisms from which they were identified. Furthermore, the information comprised in LOTUS is associated to research findings provided by the scientific community, and as a result, it can suffer from the voluntary or involuntary omission of certain compounds in the chemical description of a given species, genus, or family. Nevertheless, to our knowledge, LOTUS represents the most extensive structural database available, including numerous metadata and is well-suited for automated online queries.