SCIENTIA HORTICULTURAE
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2024
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IF 3.9
Yanhua Pan,Yini Ma,Jiadong He,Lu Zhang,Rong Huang,Ling Tang,Jiaxuan Ren,Weicheng Wang,Muriel Quinet,Yu Meng
This study addresses the identification and comparison of volatile organic compounds (VOCs) in different peony varieties to elucidate their distinct aroma profiles and the common VOCs that constitute the unique fragrance of peony flowers, laying a foundation for breeding high-quality peony varieties and developing related products. Headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) combined with principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA) was employed to analyze and differentiate the VOCs of eight peony varieties: TAOXI, ZIHELIAN, BAITIANE, YAOHUANG, DAFUGUI, DAOJIN, HONGXIUQIU, and MANAOPAN. The study identified 87 VOCs, revealing significant differences in VOC compositions among the samples. Notably, BAITIANE displayed distinct differences in both color and VOC composition compared to the other seven varieties. It exhibited uniquely high levels of butanoic acid-M, butanoic acid-D, hexanal-D, ethanol-D, and ethyl acetate. Twelve key differential VOCs were identified as having significant impacts: ethanol-D, hexanal-D, (e)-2-hexenal-D, (e)-2-hexenal-M, hexanal-M, butanoic acid-M, acetic acid-D, acetic acid-M, butanoic acid-D, ethyl acetate, thiophene, and dimethyl sulfide. KEGG pathway analysis highlighted the roles of xenobiotics biodegradation, terpenoid metabolism, and amino acid metabolism in VOC biosynthesis. The findings are significant for the breeding of fragrant peony varieties and the development of floral-based products. The findings provide theoretical support for breeding new horticultural flower varieties and developing commercial peony products, enhancing the understanding of floral scent chemistry, and offering valuable information for the perfumery, floral food processing, and related industries.
研究领域:
植物学
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香味化学
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植物育种
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香料工业
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食品加工
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高影响因子
Analytical Methods
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2025
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IF 2.6
Suxuan Li,Ningyang Mao,Cong Chen,Hui Zhao,Xiaoyu Chen,Liusheng Wang,Fuyun Cui,Wenning Feng,Zhiyong Wu
This study employed headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) technology combined with multivariate statistical analysis methods to analyze the flavor compounds in flue-cured tobacco from five different regions in China: Henan, Hunan, Yunnan, Chongqing, and Fujian. A total of 98 volatile aroma compounds were identified through HS-GC-IMS analysis, including esters, ketones, aldehydes, acids, alcohols, heterocyclic compounds, sulfur-containing compounds, other types of compounds, and 8 uncharacterized compounds. Principal Component Analysis (PCA) and Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA) were utilized to conduct dimensionality reduction and distinguish the samples, effectively recognizing differences in volatile compounds among tobacco leaves from various origins. A Random Forest (RF) classification model was constructed, and its reliability was validated through ROC (Receiver Operating Characteristic) analysis, achieving an AUC (Area Under the Curve) value of 0.980, which demonstrates exceptional predictive performance. PCA revealed distinct separations of tobacco leaf samples from different regions on the PCA score plot, and OPLS-DA analysis further validated these differences and confirmed the model's validity through permutation testing. Twenty key aroma compounds with VIP > 1.0 were screened by integrating OPLS-DA with the Random Forest classification model. These compounds showed significant differences in content among different samples, suggesting their potential as chemical markers for distinguishing the origin of flue-cured tobacco. This study not only provides a new method for identifying volatile compounds in tobacco but also offers novel insights into the geographical identification of flue-cured tobacco.
研究领域:
分析化学
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食品科学
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植物学
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化学计量学
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农业科学
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DOI
PubMed
高影响因子
JOURNAL OF FOOD PROCESSING AND PRESERVATION
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2022
·Vol. 46
·期 5
·e16550
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IF 2.609
Zhen Liu,Da-Cheng Kang,Xin-Rui Li,Ling-Xiao Liu,Yun-Guo Liu
In this study, garlic bulbs after harvesting blanched garlic leaves at four different growth periods were used as the main experimental objects, and black garlic was prepared by solid-state fermentation at variable temperatures. The volatile organic compounds and flavor fingerprints of black garlic were analyzed by headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS), and the differences of volatile organic compounds in black garlic were compared by principal component analysis (PCA). The physical and chemical indexes of black garlic changed slightly. As the Maillard reaction went on more thoroughly, the content of 5- HMF in black garlic increased. GC-IMS provided information on the characteristics and intensity of 55 volatile organic compounds (monomers and dimers). The results showed that the relative content of organosulfur compounds in black garlic decreased gradually with the extension of the garlic bulb growth period, which was due to the inherent instability of the organosulfur compounds and more complex compounds being formed as precursors in further reactions. The results by PCA showed that BG0 samples can be well distinguished from BG20 samples. Novelty impact statement In this study, garlic bulbs after harvesting blanched garlic leaves at four different growth periods were used as the main experimental objects, and black garlic was prepared by solid-state fermentation at variable temperatures. The volatile organic compounds and flavor fingerprints of black garlic were analyzed by headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS), and the differences of volatile organic compounds in black garlic were compared by principal component analysis (PCA).
研究领域:
食品科学
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分析化学
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农业科学
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DOI
高影响因子
Foods
·
2021
·Vol. 10
·期 11
·2888
·
IF 4.35
Shuang Chen,Jialing Lu,Michael Qian,Hongkui He,Anjun Li,Jun Zhang,Xiaomei Shen,Jiangjing Gao,Yan Xu
This paper proposes the combination of headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) and chemometrics as a method to detect the age of Chinese liquor (Baijiu). Headspace conditions were optimized through single-factor optimization experiments. The optimal sample preparation involved diluting Baijiu with saturated brine to 15% alcohol by volume. The sample was equilibrated at 70 °C for 30 min, and then analyzed with 200 μL of headspace gas. A total of 39 Baijiu samples from different vintages (1998–2019) were collected directly from pottery jars and analyzed using HS-GC-IMS. Partial least squares regression (PLSR) analysis was used to establish two discriminant models based on the 212 signal peaks and the 93 identified compounds. Although both models were valid, the model based on the 93 identified compounds discriminated the ages of the samples more accurately according to the goodness of fit value (R2) and the root mean square error of prediction (RMSEP), which were 0.9986 and 0.244, respectively. Nineteen compounds with variable importance for prediction (VIP) scores > 1, including 11 esters, 4 alcohols, and 4 aldehydes, played vital roles in the model established by the 93 identified compounds. Overall, we determined that HS-GC-IMS combined with PLSR could serve as a rapid and accurate method for detecting the age of Baijiu.Keywords:Chinese liquor (Baijiu);ageing discrimination;HS-GC-IMS;extraction condition optimization
研究领域:
分析化学
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食品科学
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PubMed
高影响因子
ACS Omega
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2025
·
IF 4.3
Xiaoyu Chen,Cong Chen,Yutong Liu,Kun Tang,Mengqi Chen,Jianhua Qiu,Lin Yuan,Hongtao Shen,Zhiyong Wu
In order to investigate characterization and the differences of volatile substances in different types of flue-cured tobacco, the volatile components (VOCs) and relative contents of six varieties of flue-cured tobacco were analyzed by headspace gas chromatography–ion mobility spectrometry (HS-GC-IMS) and headspace solid-phase microextraction–gas chromatography–mass spectrometry (HS-SPME-GC-MS). Combined with the relative odor activity value (ROAV), important flavor substances were determined and different aroma components were screened by multivariate statistical analysis. The results showed that 93 and 80 kinds of compounds, such as esters, alcohols, and aldehydes, were detected by GC-IMS and HS-SPME-GC-MS in six flue-cured tobacco varieties, respectively. A total of 19 volatile flavor compounds, such as benzaldehyde, acetic acid, valeraldehyde, and methyl acetate, were selected as compounds to distinguish the aroma of different toasted tobaccos by orthogonal partial least-squares discrimination analysis (OPLS-DA). In this study, more comprehensive information about volatile flavor components of six flavor types of flue-cured tobacco has been obtained by the synergistic analysis of two distinct analytical instruments. Meanwhile, this study clarified the composition and differences of aroma components of six types of flue-cured tobacco, which lays a foundation for the flavor control of different types of flue-cured tobacco.
研究领域:
烟草科学
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分析化学
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DOI
PubMed
高影响因子
MOLECULES
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2024
·Vol. 29
·期 24
·5883
·
IF 4.2
Yiping Yan,Bowei Sun,Mengqi Wang,Yanli Wang,Yiming Yang,Baoxiang Zhang,Yining Sun,Pengqiang Yuan,Jinli Wen,Yanli He,Weiyu Cao,Wenpeng Lu,Peilei Xu
In order to characterize the volatile chemical components ofSchisandra chinensisprocessed by different Traditional Chinese Medicine Processing methods and establish fingerprint profiles, headspace–gas chromatography–ion mobility spectrometry (HS-GC-IMS) technology was employed to detect, identify, and analyzeSchisandra chinensisprocessed by five different methods. Fingerprint profiles of volatile chemical components ofSchisandra chinensisprocessed by different methods were established; a total of 85 different volatile organic compounds (VOCs) were detected in the experiment, including esters, alcohols, ketones, aldehydes, terpenes, olefinic compounds, nitrogen compounds, lactones, pyrazines, sulfur compounds, thiophenes, acid, and thiazoles. Principal component analysis (PCA), Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA), and Pearson correlation analysis methods were used to cluster and analyze the detected chemical substances and their contents. The analysis results showed significant differences in the volatile chemical components ofSchisandra chinensisprocessed by different methods; the Variable Importance in Projection (VIP) values of the OPLS-DA model and thePvalues obtained from one-way ANOVA were used to score and screen the detected volatile chemical substances, resulting in the identification of five significant chemical substances with the highestVIPvalues: Alpha-Farnesene, Methyl acetate,1-octene, Ethyl butanoate, and citral. These substances will serve as marker compounds for the identification ofSchisandra chinensisprocessed by different methods in the future.
研究领域:
中药学
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分析化学
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DOI
高影响因子
Frontiers in Cellular and Infection Microbiology
·
2026
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IF 5.5
Peng Liu,Haiyan Zhou,Rongguo Li,Xiaodi Chen
BackgroundBacterial vaginosis (BV) and vulvovaginal candidiasis (VVC) are common vaginal infections; however, the existing techniques for diagnosing these infections are often subjective and inefficient. This study examined the ability of headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) to diagnose BV and VVC by analyzing volatile organic compounds (VOCs) in vaginal swabs.MethodsA total of 616 study participants were recruited, comprising 152 patients with BV, 174 patients with VVC, and 290 healthy controls. Participants were randomly allocated into a training cohort (n = 432) and an independent test cohort (n = 184). Vaginal VOC profiles were examined using HS-GC-IMS. A partial least squares discriminant analysis (PLS-DA) model was developed to differentiate the groups and identify unique biomarkers for BV and VVC.ResultsFifty-nine VOC peaks were identified among the samples. The PLS-DA model exhibited strong classification efficacy, with overall predictive accuracies of 84.26% on the training cohort and 80.98% on the test cohort. A receiver operating characteristic analysis produced area under the curve values surpassing 0.90 for all groups, signifying high model reliability. Eight distinct VOCs were identified as potential diagnostic biomarkers. Based on these biomarkers, the PLS-DA model had an overall prediction accuracy of 78.25% across the entire cohort of 616 participants.ConclusionHS-GC-IMS provides a rapid, sensitive, and non-invasive method for characterizing vaginal VOCs. The constructed model accurately distinguished BV and VVC, indicating that this technique has considerable potential as an innovative clinical instrument for objectively identifying vaginal infections.
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高影响因子
Horticulturae
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2026
·Vol. 12
·期 9
·1165
·
IF 3.4
Genlin Mao,Diyang Qiu,Wanbing Chen,Jiwu Zeng
Citrus medica‘Guangdong Xiangshui’ is a commercially valuable specialty citrus cultivar whose leaf volatile organic compounds (VOCs) hold promise for applications in food flavor development. Although rootstock genotype is known to influence secondary metabolism in scions, its specific regulatory effects on leaf VOCs in this cultivar remain poorly understood. In this study, headspace gas chromatography–ion mobility spectrometry (HS-GC-IMS) combined with multivariate statistical analysis was employed to profile leaf VOCs from plants grafted onto four different rootstocks, alongside own-rooted controls. For comparative purposes, leaf and pericarp VOC profiles were also analyzed under identical conditions. A total of 43 valid ion signals were detected, of which 27 neutral parent volatile compounds—predominantly aldehydes, alcohols, ketones, esters, and sulfur-containing compounds—were tentatively identified via database matching (match score > 80%). Distinct volatile fingerprints were observed among rootstock genotypes and propagation modes, and nine candidate differential compounds with variable importance in projection (VIP) > 1 were screened, demonstrating that HS-GC-IMS coupled with exploratory chemometric analysis enables preliminary discrimination of leaf samples across rootstock treatments. Comparative tissue analysis revealed pronounced metabolic divergence: leaves accumulated abundant C6 aldehydes and alcohols, indicative of lipoxygenase (LOX) pathway activity, whereas pericarp exhibited a higher proportion of terpenoids, consistent with terpene synthase (TPS) pathway dominance. However, these metabolic profiling results alone do not conclusively establish pathway-mediated regulatory mechanisms, necessitating further molecular and biochemical investigations. Collectively, this study provides foundational data for rootstock selection and the utilization of leaf aroma resources inC. medica‘Guangdong Xiangshui’.
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高影响因子
Frontiers in Chemistry
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2025
·
IF 4.2
Pan-Pan Zhang,Xin-Jing Gui,Xue-Hua Fan,Han-Li,Hai-Yang Li,Xiao-Peng Li,Feng-Yu Dong,Yan-Li Wang,Jing-Yao,Jun-Han Shi,Rui-Xin Liu
Amomi fructus (AF) has been used for both medicinal and food purposes for centuries. However, issues such as source mixing, substandard quality, and product adulteration often affect its efficacy. This study used E-nose (EN) and headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) to determine and analyze the volatile organic compounds (VOCs) in AF and its counterfeit products. A total of 111 VOCs were detected by HS-GC-IMS, with 101 tentatively identified. Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA) identified 47 VOCs as differential markers for distinguishing authentic AF from counterfeits (VIP value >1 and P < 0.05). Based on the E-nose sensor response value and the peak volumes of the 111 VOCs, the unguided Principal Component Analysis (PCA), guided Principal Component Analysis-Discriminant Analysis (PCA-DA), and Partial Least Squares-Discriminant Analysis (PLS-DA) models were established to differentiate AF by authenticity, origin, and provenance. The authenticity identification model achieved 100.00% accuracy after PCA analysis, while the origin identification model and the provenance identification model were 95.65% (HS-GC-IMS: PLS-DA) and 98.18% (HS-GC-IMS: PCA-DA/PLS-DA), respectively. Further data-level fusion of E-nose and HS-GC-IMS significantly improved the accuracy of the origin identification model to 97.96% (PLS-DA), outperforming single-source data modeling. In conclusion, the intelligent data fusion algorithm based on E-nose and HS-GC-IMS data effectively identifies the authenticity, origin, and provenance of AF, providing a rapid and accurate method for quality evaluation.
研究领域:
中药学
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分析化学
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PubMed
高影响因子
FOOD RESEARCH INTERNATIONAL
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2025
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IF 8
Sihui Guan,Fei Yang,Jinxiao Yao,Chaochao Liu,Rongqing Wang,Meiying Ruan,Zhuping Yao,Chenxu Liu,Hongjian Wan,Zhimiao Li,Ming Diao,Yuan Cheng
Cherry tomatoes are widely appreciated for their distinctive taste and aroma. To explore the impact of low temperatures on the quality and flavor of ripe red tomatoes, this study examined changes in the volatile organic compounds (VOCs) in fruits stored at 4 °C and 25 °C using headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS). A flavor fingerprint was developed using topographic plots, identifying 75 VOCs predominantly associated with aldehydes, ketones, alcohols, esters, and other compounds such as acids, sulfides, and furans. During storage at 4 °C, the primary volatile compounds identified were 6-methyl-5-hepten-2-one, butanol, and 1-penten-3-ol. In contrast, at 25 °C, 2-hexenal, hexanal, and acetic acid were the predominant compounds. Notably, storage at 25 °C was more effective in preserving the C6 aldehydes, which are known for their fresh, green, fatty, fruity, and sweet aromas. Principal component analysis (PCA) and fingerprint similarity analysis (FSA) clearly differentiated the samples based on their storage temperature and duration, highlighting significant shifts in the flavor profile over time. Additionally, heat map clustering analysis supported the PCA results, further revealing differences and similarities among the samples. The study found that storage at 4 °C helped maintain the sensory quality, color, firmness, and soluble solids content (SSC) of the cherry tomatoes harvested at the red ripe stage. Significant correlations between fruit quality traits and certain VOCs suggest that key physicochemical indicators are closely tied to aroma compound dynamics during storage. However, the content of most VOCs decreased under refrigeration, indicating a reduction in flavor complexity at low temperatures. These findings contribute valuable insights into how storage conditions influence the flavor profile of cherry tomatoes and may guide optimization of postharvest storage protocols to balance quality retention and flavor preservation.
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高影响因子
JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY
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2025
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IF 2.4
Hongjie Zhang,Shengyan Zhang,Junyi Ma,Youqiong Liu,Xueli Chen,Weibao Kong,Ji Zhang
This study employed a complementary analytical approach, combining headspace gas chromatography–ion mobility spectrometry (HS-GC-IMS) and headspace gas chromatography–mass spectrometry (HS-GC-MS), to comprehensively characterize the dynamic evolution of volatile organic compounds (VOCs) in virgin olive oil (VOO) from Chenggu 32 (CG-32) and Koroneiki (KK) cultivars across eight maturity indices (MIs). The combined strategy proved powerful: HS-GC-IMS detected 90 VOCs, excelling in profiling polar, aroma-active compounds, while HS-GC-MS confirmed 61 VOCs, providing broader metabolome coverage. Multivariate statistical analysis revealed that genetic cultivar is the primary driver of VOCs profile divergence. The CG-32 variety was characterized by a high abundance of aldehydes, imparting classic “green” notes, whereas the KK variety was dominated by ketones, resulting in a less traditional, intense aroma. Notably, a key finding was that genetic factors can override ripening trends, as evidenced by the late-harvest KK sample clustering with the early-harvest CG-32 sample based on VOCs signature. Orthogonal partial least squares-discriminant analysis (OPLS-DA) models exhibited exceptional predictive power ( Q 2 > 0.94) for varietal authentication, and a set of 35 key discriminatory markers (VIP > 1.0) was identified. This work underscores that MIs alone is an insufficient harvest guide and establishes a robust foundational methodology for VOCs-based quality control and varietal screening of olive oils. The high predictive power of the models demonstrates their potential for authenticity purposes, which now warrants validation with a larger sample set. Graphical Mapping the aroma of virgin olive oil: A dual-technique approach. HS-GC-IMS/MS analysis of two cultivars across eight maturity stages uncovered 35 key VOCs dictating oil identity and maturation. Multivariate modeling enabled precise differentiation, establishing a novel method for quality and authenticity verification.
研究领域:
食品化学
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分析化学
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香气科学
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园艺科学
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代谢组学
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高影响因子
Food Analytical Methods
·
2026
·Vol. 19
·期 2
·78
·
IF 3
Zhang Xiaoyun,Xing Wenli,Zhang Wenwen,Bai Wanming,Ma Junyi,Zhang Ji,Kong Weibao
Volatile flavor compounds are key determinants of the sensory quality and consumer preference of olive oil, and their compositional profiles are significantly influenced by geographical origin. To elucidate the regional differences in volatile flavors, this study employed headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) combined with chemometrics to analyze oil samples from three major Chinese producing regions—Gansu, Yunnan, and Sichuan—as well as representative imported origins. A total of 56 volatile compounds were identified, including aldehydes, esters, alcohols, ketones, and terpenes. Fingerprint analysis revealed that terpenes were present at specifically high levels in some samples from Gansu, whereas alcohols and esters were more abundant in specific Sichuan samples and among the imported oils. Principal component analysis (PCA) showed limited overall separation among the regions, whereas partial least squares-discriminant analysis (PLS-DA) effectively discriminated samples from different geographical origins and identified 15 potential marker compounds with variable importance in projection (VIP) scores > 1. This study demonstrates that HS-GC-IMS coupled with chemometrics is an effective approach for screening volatile markers indicative of geographical origin, providing a potential research direction and data support for the traceability of olive oil.
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高影响因子
危险品化学品经营许可证（带存储）