Aloe plant species have been used for centuries in traditional medicine and are reported to be an important source of natural products. However, despite the large number of species within the Aloe genus, only a few have been investigated chemotaxonomically. A Molecular Network approach was used to highlight the different chemical classes characterizing the leaves of five Aloe species: Aloe macra, Aloe vera, Aloe tormentorii, Aloe ferox, and Aloe purpurea. Aloe macra, A. tormentorii, and A. purpurea are endemic from the Mascarene Islands comprising Reunion, Mauritius, and Rodrigues. UHPLC-MS/MS analysis followed by a dereplication process allowed the characterization of 93 metabolites. The newly developed MolNotator algorithm was usedfor molecular networking and allowed a better exploration of the Aloe metabolome chemodiversity. The five species appeared rich in polyphenols (anthracene derivatives, flavonoids, phenolic acids). Therefore, the total phenolic content and antioxidant activity of the five species were evaluated, and a DPPH-On-Line-HPLC assay was used to determine the metabolites responsible for the radical scavenging activity. The use of computational tools allowed a better description of the comparative phytochemical profiling of five Aloe species, which showed differences in their metabolite composition, both qualitative and quantitative. Moreover, the molecular network approach combined with the On-Line-HPLC assay allowed the identification of 9 metabolites responsible for the antioxidant activity. Two of them, aloeresin A and coumaroylaloesin, could be the principal metabolites responsible for the activity. From 374 metabolites calculated by MolNator, 93 could be characterized. Therefore, the Aloe species can be a rich source of new chemical structures that need to be discovered.

Solvent-free microwave extraction (SFME) is a clean and advanced method of extracting essential oils. In this study, it was compared to conventional hydrodistillation (HD) and steam-water distillation (SD), which are commonly used to extract essential oils from fresh ylang-ylang flowers. The yield and density of essential oils extracted via SFME within 40 min after the appearance of the first oil drop were higher than those obtained via conventional HD and SD within 3 h after the appearance of the first drop. Analysis of chemical compounds in the essential oils showed a high degree of variability in volatile compounds between the three extraction methods. Light oxygenated compounds are odor-active constituents. They comprised 81.23% of the SFME extract, whereas their levels were lower in the HD (69.94%) and SD extracts (57.98%). Total aromatic compounds were also higher in the essential oils obtained via SFME than in those obtained via HD and SD. These results support the use of SFME for ylang-ylang essential oil extraction, as it offers promising energy-/time-saving characteristics, along with higher quality.