Extraction of aromas from<i>Pistacia lentiscus</i>L. leaves using alternative solvents: COSMO-RS-assisted solvent screening and GC-MS metabolites profiling

Chaabani, Emna; Vian, Maryline Abert; Bott, Raoul; Giniès, Christian; Defoort, Catherine; Ksouri, Riadh; Chémat, Farid

doi:10.1080/01496395.2019.1574821

Cited by 17 publications

(9 citation statements)

References 24 publications

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“…Figure 8 display the probable configuration of AU and methanol using COSMOtherm based on the contact probability of molecular surface segments [ 20 , 49 , 50 ]. The hydroxyl group of methanol could act as the hydrogen bond donor and form hydrogen bond with oxygen through the ether bond of AU, resulting in the redshift of -C-O infrared wavenumber in AU [ 20 , 49 , 50 ]. This result is complementary to the infrared characterization.…”

Section: Resultsmentioning

confidence: 99%

Study on extraction and antibacterial activity of aucubin from Eucommia ulmoides seed-draff waste biomass

Liao¹,

Chen²,

Xu³

et al. 2022

Heliyon

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Section: Resultsmentioning

confidence: 99%

Study on extraction and antibacterial activity of aucubin from Eucommia ulmoides seed-draff waste biomass

Liao¹,

Chen²,

Xu³

et al. 2022

Heliyon

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“…For supervised analysis, data were divided into two groups: a training set consisting of 80% of the total analytical data for OPLS-DA model development, and a prediction set formed by the remaining 20% of black pepper fingerprints, which was utilized to assess the model predictive ability. Once OPLS-DA models were established, they were fully validated in three complementary ways: by default SIMCA 7-fold cross-validation (CV) when a CV-ANOVA p -value threshold for significance < 0.05 is obtained; by permutation tests (200 permutations); and using the external prediction set of samples nonincluded during OPLS-DA modeling, considering the correct classification rate (CCR%). Leave-one-out cross-validation was also tested in the SIMCA software by setting the number of groups in cross-validation from seven (default value in SIMCA software) to the total number of observations considered for OPLS-DA building.…”

Section: Methodsmentioning

confidence: 99%

Feasibility of Applying Untargeted Metabolomics with GC-Orbitrap-HRMS and Chemometrics for Authentication of Black Pepper (Piper nigrum L.) and Identification of Geographical and Processing Markers

Rivera-Pérez¹,

Romero‐González²

2021

J. Agric. Food Chem.

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Black pepper is one of the most consumed spices all over the world. Due to its high demand and nutritional value, a metabolomics approach based on GC-Orbitrap-HRMS fingerprinting and chemometrics was applied to assess its geographical traceability and processing authenticity. GC-HRMS-based fingerprints were obtained using a simple ultrasound-assisted extraction method, which may be easily implemented in routine activities of quality control. Unsupervised methods, such as principal component analysis (PCA), were performed for sample overview according to the investigated origins (Brazil, Vietnam, and Sri Lanka) and processing (sterilized vs nonsterilized samples). Further orthogonal partial least squares discriminant analysis (OPLS-DA) models were validated by cross-and external validation, providing satisfactory performance for geographical and processing authentication, as well as excellent predictive ability for further samples. Furthermore, reliable putative identification of 12 key metabolites (markers) was performed, highlighting the feasibility of combining untargeted GC-HRMS analysis with chemometrics for quality control of black pepper.

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“…Briefly, COSMO-RS is a calculation method developed by Klamt [28] using a quantum chemistry model based on the prediction of chemical potential of a substance in the liquid phase. COSMO-RS can be used as powerful tool for extraction solvent screening [29][30][31][32][33].…”

Section: Computational Method: Cosmo-rs Calculationsmentioning

confidence: 99%

2-Methyloxolane as a Bio-Based Solvent for Green Extraction of Aromas from Hops (Humulus lupulus L.)

Rapinel

Chemat

Santerre³

et al. 2020

Molecules

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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.

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Extraction of aromas fromPistacia lentiscusL. leaves using alternative solvents: COSMO-RS-assisted solvent screening and GC-MS metabolites profiling

Cited by 17 publications

References 24 publications

Study on extraction and antibacterial activity of aucubin from Eucommia ulmoides seed-draff waste biomass

Study on extraction and antibacterial activity of aucubin from Eucommia ulmoides seed-draff waste biomass

Feasibility of Applying Untargeted Metabolomics with GC-Orbitrap-HRMS and Chemometrics for Authentication of Black Pepper (Piper nigrum L.) and Identification of Geographical and Processing Markers

2-Methyloxolane as a Bio-Based Solvent for Green Extraction of Aromas from Hops (Humulus lupulus L.)

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