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Untargeted metabolomics is a powerful tool with high resolution and the capability to characterize a wide range of bioactive natural products from fruit and vegetable by-products (FVB). Thus, this approach was applied in the study to evaluate the phenolic compounds (PC) by metabolomic screening in five FVB after optimizing their extraction. The total phenolic content and antioxidant activity analyses were able to select the best extractor (SM) and ultrasonication time (US) for each FVB; methanol was used as a control. Although ultrasonication yielded a lower number of PC identifications (84 PC), the US extract was the most efficient in total ionic abundance (+21% and +29% compared to the total PC and SM extracts, respectively). Ultrasonication also increased the phenolic acid (+38%) and flavonoid classes (+19%) extracted compared to SM, while the multivariate analyses showed the control as the most dissimilar sample. FVB extracted from the same parts of the vegetable/fruit showed similarities and papaya seed presented the most atypical profile. The application of the metabolomics approach increased the knowledge of the bioactive potential of the evaluated residues and possibilities of exploring and valorizing the generated extracts.

This article contains data on phenolic-profiling of seven wheat genotypes along maturation (softy, milky, physiological maturity and mature). This supplementary data is related to research “Metabolomic approach for characterization of phenolic compounds in different wheat genotypes during grain development” (Santos et al., 2018). Briefly, free and bound phenolic compounds were extracted with 80% ethanol (v/v) and hydrolysis processes, respectively. The aliquots resultants were separated by ultra-performance liquid chromatography (UPLC) and analyzed by quadrupole time-of-flight mass spectrometry (QTOF). Data were acquired using a multiplexed MS/MS acquisition with alternating low and high energy acquisition (MSE). The phenolic compounds with their respective abundances are showed here through characterization table and multivariate analysis (hierarchical cluster analysis—HCA—and principal component analysis—PCA).

Rice bran (RB) corresponds to the outer layers of whole grain rice and contains several phenolic compounds (PCs) that make it an interesting functional food ingredient. PC richness is enhanced in pigmented RB varieties and requires effective ways of extraction of these compounds. Therefore, we investigated conventional and deep eutectic solvents (DES) extraction methods to recover a wide array of PCs from red and black RB. The RB were extracted with ethanol/water (60:40, v/v) and two DES (choline chloride/1.2-propanediol/water, 1:1:1 and choline chloride/lactic acid, 1:10, mole ratios), based on Generally Recognized as Safe (GRAS) components. Besides the quantification of the most typical phenolic acids of cereals, nontargeted metabolomic approaches were applied to PCs profiling in the extracts. Globally, metabolomics revealed 89 PCs belonging to flavonoids (52%), phenolic acids (33%), other polyphenols (8%), lignans (6%) and stilbenes (1%) classes. All extracts, whatever the solvents, were highly concentrated in the main phenolic acids found in cereals (37–66 mg/100 g in black RB extracts vs. 6–20 mg/100 g in red RB extracts). However, the PC profile was highly dependent on the extraction solvent and specific PCs were extracted using the acidic DES. The PC-enriched DES extracts demonstrated interesting DPPH scavenging activity, which makes them candidates for novel antioxidant formulations.

The metabolite profiling associated with the antioxidant potential of Amazonian fruits represents an important step to the bioactive compound′s characterization due to the large biodiversity in this region. The comprehensive bioactive compounds profile and antioxidant capacities of mamey apple (Mammea americana), camapu (Physalis angulata), and uxi (Endopleura uchi) was determined for the first time. Bioactive compounds were characterized by ultra-performance liquid chromatography coupled to high resolution mass spectrometry (UPLC-MSE) in aqueous and ethanolic extracts. Globally, a total of 293 metabolites were tentatively identified in mamey apple, campau, and uxi extracts. The main classes of compounds in the three species were terpenoids (61), phenolic acids (58), and flavonoids (53). Ethanolic extracts of fruits showed higher antioxidant activity and total ion abundance of bioactive compounds than aqueous. Uxi had the highest values of phenolic content (701.84 mg GAE/100 g), ABTS (1602.7 μmol Trolox g−1), and ORAC (15.04 μmol Trolox g−1). Mamey apple had the highest results for DPPH (1168.42 μmol TE g−1) and FRAP (1381.13 μmol FSE g−1). Nuclear magnetic resonance (NMR) spectroscopy results showed that sugars and lipids were the substances with the highest amounts in mamey apple and camapu. Data referring to chemical characteristics and antioxidant capacity of these fruits can contribute to their economic exploitation.