Table 2.

Examples of application of metabolomics for the discovery of new bioactive compounds

Organisms	Analytical method	Pattern recognition		Finding	References
		Unsupervised	Supervised
Bacteria Vibrio sp. QWI-06	UHPLC-ESI-Orbitrap-MS	Molecular networking	No	Discovery of vitroprocines A–J active against Acinetobacter baumannii	Liaw et al. (2015)
Cyanobacteria Moorea bouillonii and Moorea producens	HPLC-ESI-Q-TOF–MS	Molecular networking	No	Discovery of three new metabolites columbamides A–C	Kleigrewe et al. (2015)
Cyanobacteria Moorea producens JHB	LC-ESI-LTQ-FTICR-MS	Molecular networking	No	Discovery of new compounds of the Jamaicamide and Hectochlorins family	Boudreau et al. (2015)
Bacteria Salinispora arenícola	UHPLC-ESI-Q-TOF–MS	PCA	OPLS-DA	The incubation time and salinity of the culture media of Salinispora arenicola change the quantity and type of Rifamycins produced	Bose et al. (2015)
Fungi Aspergillus terreus	LC-ESI-TOF–MS	PCA	No	Using diverse cultivation media lead to the discovery of the new compound 7-desmethylcitreoviridin	Adpressa and Loesgen (2016)
Bacteria 1000 marine microorganisms	UHPLC-ESI-Q-TOF–MS	Molecular networking and PCoAa	No	Increment in the chemical space by using diverse extraction methods and the discovery of two compounds: maridric acids A and B	Floros et al. (2016)
Sponge Geodia macandrewii and Geodia baretti	UHPLC-ESI-TOF–MS	PCA	OPLS-DA	The differentiation of two sponges of the genera Geodia and the isolation of the new compound geodiataurine	Olsen et al. (2016)
Bacteria Micromonospora sp. and Rhodococcus sp.	UHPLC-ESI-Q-TOF–MS	PCA	No	Discovery of keycin, a new antibiotic from the co-culture of the bacteria	Adnani et al. (2017)
317 marine cyanobacteria and benthic algae	UHPLC-ESI-Q-TOF–MS	Molecular networking and PCoAa	No	Differences in the chemical composition of cyanobacteria collected in a different location giving and the discovery of yuvalamine A, a new compound	Luzzatto-Knaan et al. (2017)
Bacteria Streptomyces sp. WU20	HPLC-ESI-QQQ-MS	No	PLS	The cultivation of Streptomyces sp. WU 20 under nickel stress lead to the discovery of a new compound with antibacterial activity	Shi et al. (2017)
Bacteria 24 actinobacteria like strains	HPLC-ESI-IT-MS	HCA	OPLS-DA	24 strains were group depending on their metabolic production. Putative active compounds in quorum sensing assays were selected and dereplicated	Betancur et al. (2017)
Sponge Spongia officinalis	HPLC-ESI-Q-TOF–MS	PCA and molecular networking	PLS-DA	Composition of furanoterpenes in S. officinalis is changed depending on the geographical location and season. Three new compounds: Furofficin and Spongialactam A and B were isolated	Bauvais et al. (2017)
Fungi 21 isolated fungi	UHPLC-ESI-Q-TOF–MS	Molecular networking	PLS-DA	The co-culture of isolated fungi with phytopathogenic bacteria and fungi trigger the production putative active secondary metabolites. One new putative peptide from the emerimicin family was annotated	Oppong-Danquah et al. (2018)
Alga Fucus vesiculosus	UHPLC-ESI-Q-TOF–MS	Molecular networking	No	Seasonal changes in the metabolome the algae were observed and the variation in the concentration of some metabolites was related with changes in the bioactivity of the alga extracts	Heavisides et al. (2018)

^aPrincipal coordinate analysis