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Analysis of Natural Volatile Organic Compounds (NVOCs)

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Flavours and Fragrances".

Deadline for manuscript submissions: 30 August 2026 | Viewed by 4523

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Prof. Dr. Igor Jerković

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Department of Organic Chemistry, Faculty of Chemistry and Technology, University of Split, HR-21000 Split, Croatia
Interests: volatile organic compounds (terpenes, norisoprenoids, aliphatic and aromatic compounds, others); glycosidically bound volatiles; chemical biomarkers; chemical biodiversity; gas chromatography and mass spectrometry; organic chemistry
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Dear Colleagues,

Although research of natural volatile organic compounds (NVOCs) has been performed intensively over the recent three decades, with different Special Issues of Molecules also being prepared, there still is a need for opening new possibilities and focusing our research on the analysis of NVOCs. Namely, new chemical profiles of NVOCs can be expected from different natural sources (including their changes due to varied influences), with challenges in the identification of different isomers and complex mixture separations being associated with them. Thus, innovative preparative methods could be developed (e.g., to avoid artefacts formation). Improved gas chromatography methodology could also be achieved. Therefore, NVOCs (headspace, volatiles and semi-volatiles) related to plants, foods, beverages or to other natural origins are of interest. Besides their analysis, different beneficial effects or other useful properties of isolated and analyzed NVOCs can be determined.

This new Special Issue of Molecules, entitled “Analysis of Natural Volatile Organic Compounds (NVOCs)”, is offering researchers an opportunity to publish their papers on NVOCs (headspace, volatiles and semi-volatiles) related to plants, foods, beverages or to other natural origins. Apart from their analysis, different beneficial effects or other useful properties of isolated and analyzed NVOCs can be determined.

Prof. Dr. Igor Jerković
Guest Editor

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Keywords

volatile organic compounds
essential oils
headspace
terpene, norisoporenoid and phenylpropane derivatives
aliphatic compounds
gas chromatography

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Published Papers (4 papers)

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Research

16 pages, 1595 KB

Open AccessArticle

Effects of Enzymatic Pretreatment on Yield and Volatile Composition of Citrus Peel Essential Oils

by Marija Penić, Antonela Ninčević Grassino, Krunoslav Aladić, Stela Jokić, Igor Jerković and Maja Dent

Molecules 2026, 31(4), 657; https://doi.org/10.3390/molecules31040657 - 13 Feb 2026

Cited by 1 | Viewed by 538

Abstract

Enzymatic pretreatment is a promising method for modulating essential oil isolation. This study evaluated the effects of pectinase, cellulase, xylanase, and their mixture, applied in purified water or citrate buffer before Clevenger hydrodistillation, on the yield and volatile composition of essential oils from orange, mandarin, and clementine peels. Essential oil yield increased slightly for orange and mandarin peels (up to approximately 2%) compared to non-enzymatic controls, while clementine yield was unaffected. Limonene remained the dominant compound in all oils, reaching 81.16% in orange, 77.50% in mandarin, and 75.29% in clementine. Enzyme pretreatment particularly affected the secondary components: mandarin peel showed increased sesquiterpenes (up to 60.52%) and aldehydes (up to 4.86%), while clementine oils exhibited higher oxygenated monoterpenes after buffer-based enzymatic treatments. These results indicate that enzyme-assisted pretreatment can modulate the volatile profile of citrus essential oils, although overall yield gains are modest. The inclusion of no-enzyme and no-pretreatment controls is crucial for the reliable assessment of enzymatic effects under laboratory conditions. This systematic approach provides insight into enzyme-assisted extraction, highlighting its potential to influence essential oil quality and composition rather than dramatically increase yield, and offers a foundation for further optimization research. Full article

(This article belongs to the Special Issue Analysis of Natural Volatile Organic Compounds (NVOCs))

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15 pages, 1737 KB

Open AccessArticle

Volatile Organic Compounds Induced upon Viral Infection in Cell Culture: Uniform Background Study with Use of Viruses from Different Families

by Anna Karolina Matczuk, Julia Wolska, Maria Olszowy, Agata Kublicka, Adam Szumowski, Agata Kokocińska-Alexandre, Michał Dzięcioł, Jacek Łyczko, Martyna Woszczyło, Marcin J. Skwark and Antoni Szumny

Molecules 2025, 30(23), 4642; https://doi.org/10.3390/molecules30234642 - 3 Dec 2025

Viewed by 853

Abstract

This study investigates the production of volatile organic compounds (VOCs) in RK-13 cells infected with three equine viruses representing different families: equine arteritis virus (EAV) (Arteriviridae), equine herpesvirus 1 (EHV-1) (Herpesviridae), and equine rhinitis B virus (ERBV) (Picornaviridae). VOCs, which are byproducts of cellular metabolism and potential non-invasive diagnostic markers, were analyzed using headspace solid-phase microextraction (HS-SPME) and gas chromatography–mass spectrometry (GC-MS). Since viruses do not possess intrinsic metabolic activity, the observed changes in the VOC profiles were attributed to host responses, such as metabolic reprogramming, oxidative stress, and apoptosis. We hypothesized that each viral infection induces distinct metabolic changes, resulting in characteristic VOC signatures that mirror the virus type, replication kinetics, and cytopathic effects. Notably, viruses with rapid cytopathic effects (e.g., EHV-1) were anticipated to trigger more pronounced VOC alterations. In our experimental design, RK-13 cells were infected at a multiplicity of infection of 1 and incubated for 24 h, 48 h, or 72 h. Distinct VOC profiles emerged, with significant elevations in compounds like 2-ethyl-1-hexanol, particularly in EHV-1 infections, and selective increases in acetophenone and benzaldehyde. Principal component analysis (PCA) of the VOC concentration data showed the clear separation of data from viruses from different families. These findings support the potential of VOC profiling as a rapid diagnostic tool for viral infections. Full article

(This article belongs to the Special Issue Analysis of Natural Volatile Organic Compounds (NVOCs))

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24 pages, 5207 KB

Open AccessArticle

Graph Neural Networks vs. Traditional QSAR: A Comprehensive Comparison for Multi-Label Molecular Odor Prediction

by Tengteng Wen, Xianfa Cai and Jincheng Li

Molecules 2025, 30(23), 4605; https://doi.org/10.3390/molecules30234605 - 30 Nov 2025

Cited by 1 | Viewed by 1357

Abstract

Molecular odor prediction represents a fundamental challenge in computational chemistry with significant applications in fragrance design, food science, and chemical safety assessment. While traditional Quantitative Structure–Activity Relationship (QSAR) methods rely on hand-crafted molecular descriptors, recent advances in graph neural networks (GNNs) enable direct end-to-end learning from molecular graph structures. However, systematic comparison between these approaches for multi-label odor prediction remains limited. This study presents a comprehensive evaluation of traditional QSAR methods compared with modern GNN approaches for multi-label molecular odor prediction. Using the GoodScent dataset containing 3304 molecules with six high-frequency odor types (fruity, green, sweet, floral, woody, herbal), we systematically evaluate 23 model configurations across traditional machine learning algorithms (Random Forest, SVM, GBDT, MLP, XGBoost, LightGBM) with three feature-processing strategies and three GNN architectures (GCN, GAT, NNConv). The results demonstrate that GNN models achieve significantly superior performance, with GCN achieving the highest macro F1-score of 0.5193 compared to 0.4766 for the best traditional method (MLP with basic preprocessing), representing a 24.1% relative improvement. Critically, we discover that threshold optimization is essential for multi-label chemical classification. These findings establish GNNs as the preferred approach for molecular property prediction tasks and provide crucial insights for handling class imbalance in chemical informatics applications. Full article

(This article belongs to the Special Issue Analysis of Natural Volatile Organic Compounds (NVOCs))

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32 pages, 7484 KB

Open AccessArticle

Effect of E-Beam and X-Ray Irradiation on Radiation–Chemical Yield and Reaction Rate of Volatile Organic Compound Transformations

by Victoria Ipatova, Ulyana Bliznyuk, Polina Borshchegovskaya, Timofey Bolotnik, Alexander Chernyaev, Igor Gloriozov, Elena Kozlova, Alexander Nikitchenko, Anastasia Oprunenko, Mariya Toropygina, Irina Ananieva and Igor Rodin

Molecules 2025, 30(21), 4226; https://doi.org/10.3390/molecules30214226 - 29 Oct 2025

Viewed by 1137

Abstract

This study investigates the impact of 1 MeV electron beam and 80 keV X-ray irradiation on the decomposition rate and radiation–chemical yield of 1-hexanol in aqueous saline solution to develop a comprehensive approach to determining reliable volatile organic compound markers for food irradiation. A 50 mg/L 1-hexanol solution was irradiated with the doses ranging from 100 to 8000 Gy at various dose rates ranging from 0.2 to 10 Gy/s to assess the impact of irradiation parameters on the decomposition rate and radiation–chemical yield of volatile compounds typically found in food. GC–MS analysis revealed a non-linear decrease in 1-hexanol concentration with increasing dose, accompanied by the formation of aldehydes, ketones, and secondary alcohols. Among these products, hexanal was detected at the lowest applied dose and exhibited dose-dependent behavior that correlated strongly with 1-hexanol degradation. Density functional theory calculations identified the most probable pathways for the formation of hexanol decomposition products, involving direct ionization, radical reactions, and oxidation. A mathematical model proposed in the study describes dose-dependent transformations of 1-hexanol into hexanal, enabling quantitative estimation of the degradation extent of hexanol. The findings suggest that hexanal can serve as a quantitative marker for hexanol degradation, supporting the development of rapid “dose range” determination methods for food irradiation that ensure microbial safety while minimizing undesirable oxidation of proteins, fats, and carbohydrates. Full article

(This article belongs to the Special Issue Analysis of Natural Volatile Organic Compounds (NVOCs))

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