Molecular networks (MN) allows to organize tandem mass spectrometry (MS/MS) data by spectral similarities. Cosine-score used as a metric to calculate the distance between two spectra is based on peak lists containing fragments and neutral losses from MS/MS spectra. Until now the workflow excluded the generation of molecular network from electron ionization (EI) MS data as no selection of the putative parent ion is achieved when performing classical gas chromatography (GC)-EI-MS analysis. In order to fill this gap, new functionalities on MetGem 1.2.2 software (https://github.com/metgem/metgem/releases ) have been implemented and results from a large EI-MS database and GC-EI-MS analysis will be exemplified.

The potential of using the bio-based solvent 2-methyloxolane, also known as 2-methyltetrahydrofuran or 2-MeTHF, as an alternative to petroleum solvents such as hexane, was investigated for the extraction of volatile compounds from hop cones (Humulus lupulus L.). Lab scale extractions were coupled with in silico prediction of solutes solubility to assess the technical potential of this bio-based solvent. The predictive approach was performed using the simulation software COSMO-RS (conductor like screening model for real solvants) and showed that the 2-methyloxolane is as good as or better than hexane to solubilize the majority of aromas from hop cones. The experimental results indicated that the highest aroma yield was obtained with 2-methyloxolane with 20.2% while n-hexane was only able to extract 17.9%. The characterization of aromas extracted by the two solvents showed a similar composition, where lupulone was the main component followed by humulone. No selectivity of the solvents was observed for any of the major analytes. Finally, a sensory analysis was performed on the extracts, showing that both concretes using 2-methyloxolane and hexane have similar olfactory profiles. The results indicate that 2-methyloxolane could be a promising bio-based extraction solvent for hexane substitution.

The potential of liquefied gases, n -butane, dimethyl ether, and HFO-1234ze as effective and green alternative solvents to substitute hexane has been evaluated for the extraction of aromatic compounds from dry lavender flowers ( Lavandula angustifolia Mill.) and fresh orange peels ( Citrus sinensis (L.) Osbeck). The performance of these liquefied gases as solvents has been evaluated in terms of yield, olfactory perception, and composition of the extract and also in terms of energy used, green and economic impacts, and regulatory issues. First, a predictive evaluation of the solvation performance of each solvent was carried out using simulations with the conductor-like screening model for real solvent. Then solid–liquid extractions were performed using liquefied gases at a laboratory scale to determine the extraction yield, the chemical composition, and the olfactory perception of each extract. Finally, the applicability of liquefied gas extractions in an industrial process was assessed, taking into account the potential impact on process, quality, safety, regulation, and environment.

Vanilla production in Guadeloupe is expanding. The main species grown is Vanilla planifolia, but other species such as Vanilla pompona are also present and required by industries. To upgrade the value of vanilla production on this Caribbean Island, this study was performed to evaluate the aromatic specifies of these vanilla species according to the length of the post-harvest period (2 months and 9 months). For this purpose, Vanilla planifolia and Vanilla pompona were compared through scald and scarification transformation processes, as well as two different refining times (T1 and T2). For chemical characterization, 0.1 g of vanilla bean seeds was used for SMPE/GC-MS measurements, while 0.05 g of vanilla samples was subjected to infusion in milk (0.15%) for sensory evaluation. The latter involved generation of terms of aroma through olfaction and gustation sessions. The chemical results showed a significant difference between the two species, where vanillin was mostly present in Vanilla planifolia, unlike Vanilla pompona, where it was mainly rich in 4-methoxybenzyl alcohol. Interestingly, the second refining time was characterized by the appearance of two major components, 1,3-octadien and acetic acid. For sensory analysis, all the vanillas exhibited a high diversity of aromas including “sweet”, ”gourmand”, “spicy” flavors and so on. The application of factorial correspondence analysis (FAC) as well as the agglomerative hierarchical clustering (AHC) showed differences between the vanilla samples according to both the species and refining time. The combination of these analyses makes it possible to establish a chemical and organoleptic profile of vanillas. Varietal and processing factors both have a major impact on the aroma profile of vanillas.

This research aimed to optimize the extraction conditions of phenolic compounds by ultrasound-assisted extraction (UAE) from Cornulaca monacantha Del., a species of the Chenopodiaceae family, using response surface methodology (RSM). A three-level Box–Behnken Design was used to investigate the following three factors of extraction conditions: solid-to-liquid ratio ($X_i$), extraction temperature ($X_j$), and extraction time ($X_k$). The optimized UAE extraction conditions obtained were: ($X_i$) = 0.5:10 g/mL, ($X_j$) = 45 °C, and ($X_k$) = 30 min. Once the extraction conditions of the phenolic compounds had been optimized, this protocol was applied to another plant of the same family, Anabasis articulata (Frossk.) Moq. The optimum values of extraction yield, total polyphenol content (TPC), and total flavonoid content (TFC) were respectively 14.68%, 37.27 (µg GAE/mg DE), and 7.21 (µg QE/mg DE) for Cornulaca monacantha Del., and 13.56%, 58.38 (µg GAE/mg DE), and 6.44 (µg QE/mg DE) for Anabasis articulata (Frossk.) Moq. Anabasis articulata (Frossk.) Moq. has a significantly higher antioxidant potential than Cornulaca monacantha Del. due to its high content of phenolic compounds (TPC). The high concentration of these plants in phenolic compounds validates their potential for traditional medicinal use.