MOLECULES
·
2022
·Vol. 27
·期 14
·4393
·
IF 4.927
Chao Li,Huiying Wan,Xinlong Wu,Jiaxin Yin,Limin Zhu,Hanjiang Chen,Xinbo Song,Lifeng Han,Wenzhi Yang,Heshui Yu,Zheng Li
Volatile organic compounds (VOCs) are the main chemical components ofSchizonepetae Spica(SS), which have positive effects on the quality evaluation of SS. In this study, HS-SPME-GC-MS (headspace solid-phase microextraction-gas chromatography-mass spectrometry) and HS-GC-IMS (headspace-gas chromatography-ion mobility spectrometry) were performed to characterize the VOCs of SS from six different regions. A total of 82 VOCs were identified. In addition, this work compared the suitability of two instruments to distinguish SS from different habitats. The regional classification using orthogonal partial least squares discriminant analysis (OPLS-DA) shows that the HS-GC-IMS method can classify samples better than the HS-SPME-GC-MS. This study provided a reference method for identification of the SS from different origins.Keywords:volatile organic compounds;Schizonepetae Spica;HS-SPME-GC-MS;HS-GC-IMS;OPLS-DA
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Journal of Analytical Methods in Chemistry
·
2021
·
IF 2.193
Guanjun Nan,Lina Zhang,Zhengzheng Liu,Yu Liu,Yan Du,Hongwen Zhao,Hongxia Zheng,Rong Lin,Guangde Yang,Shaohua Zheng
Eupatorium fortunei Turcz. is a widely used Chinese herbal medicine in China. In this study, a gas chromatography-triple quadrupole mass spectrometry (GC-MS/MS) method was developed and validated to simultaneously determine the contents of p-cymene, thymol, neryl acetate, and β-caryophyllene in roots, stems, and leaves of Eupatorium fortunei Turcz. harvested at different growth periods. All four constituents could be detected in leaves, three could be detected in stems except β-caryophyllene, and only thymol could be detected in roots. The order of the total contents of four constituents in different parts was leaves > stems > roots. It indicated that the leaves could be the proper medicinal parts of Eupatorium fortunei Turcz. The content of four constituents in leaves varied a lot among different growth periods and showed an M-shaped change trend with the growth of Eupatorium fortunei Turcz. The four constituents accumulated to the highest values in early July followed by mid-September. Accordingly, the best harvest time of Eupatorium fortunei Turcz. is early July and mid-September.
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Food Chemistry-X
·
2025
·
IF 8.2
Huan Liu,Shuqi Zhao,Jingyu Li,Xinhe Zhang,Wenjing Li,Chanchan Sun,Chengyu Zeng,Cheng Li,Jiangyan Yu,Fengxue Zhang,Junke Li
The change of aroma fingerprint and its corresponding precursors during pork roasting remains unclear. The formation of key aroma compounds in roasted pork was determined through multidimensional mass spectrometry. The results indicated that the roasted pork exhibited pronounced roasty, fatty, meaty, sweet, and grassy notes. Thirty-nine key aroma compounds were identified, such as 2-ethyl-3,5-dimethylpyrazine, ( E, E )-2,4-nonadienal, and 1-octen-3-ol. Particularly, the pyrazines and unsaturated aldehydes were key contributors to the roasty and fatty aromas, respectively. The linoleic acid and oleic acid served as critical precursors for the generation of carbonyls and alcohols. The glucose, arginine, glycine, and alanine were essential precursors for the formation of pyrazines. Notably, the 1-octen-3-ol emerged as a key marker discriminating different roasting durations. The structural unfolding of proteins facilitated both the generation and retention of key odorants. These findings provided new insight for targeted regulation and quality control of aroma development in roasted meat products.
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FOOD RESEARCH INTERNATIONAL
·
2025
·
IF 8
Zhiqiang Zheng,Weiwei Wu,Zhihui Wang,Peng Zhang,Bangxing Ma,Yan Huang,Weijiang Sun
Cocoa aroma is a pleasant and highly market-accepted aroma type in white tea, yet its underlying key aroma components remain unclear. In this study, sensory quantitative descriptive analysis (QDA), gas chromatography–mass spectrometry (GC–MS), gas chromatography-olfactometry (GC-O), molecular docking , and aroma addition tests were employed to elucidate the aroma characteristics and aroma profile of cocoa aroma white tea (CCWT), traditional white tea (WT) and cocoa beans (CC), and then construct a comprehensive aroma flavor wheel. It was observed that CCWT consists of a composite aroma dominated by Cocoa aroma, accompanied by flowery, sweet, and herbal aroma. Ten compounds were identified as key aroma constituents in CCWT, including linalool , nerol , and β-ionone. Notably, isovaleraldehyde , 2-methylbutyraldehyde, and phenylacetaldehyde were identified as the primary aroma components contributing to the cocoa aroma. Molecular docking results revealed that 3 key aroma components generate cocoa aroma through hydrogen bonding and hydrophobic interactions with olfactory receptors , with binding energies of less than −4 kcal/mol. The addition tests indicated that isovaleraldehyde and 2-methylbutyraldehyde primarily contribute to the cocoa aroma in CCWT, while phenylacetaldehyde likely enhances this aroma through synergistic effects with other compounds. This research provides essential scientific support for enhancing white tea quality and guiding product development. A solid foundation has been established to facilitate sustainable growth of the broader tea industry.
研究领域:
食品科学
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感官科学
·
分析化学
·
分子生物学
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茶叶化学
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香气化学
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Food Chemistry-X
·
2026
·
IF 8.2
Lingshuai Meng,Yu Nie,Siyao Wu,Wei Li,Bangxi Zhang,Guangcan Tao,Tingting Zheng,Haijiang Chen,Dong Lin,Xu Song,Sen Cao,Su Xu
This study investigated the volatile organic compounds (VOCs) of Dictyophora rubrovalvata (DR) varying varieties and cultivation conditions by E -nose, GC-MS, GC-IMS, Multivariate Data Analysis (MDA). E-nose and PCA indicated overall volatile intensity as QY1-D (Qianyou-No.1-greenhouse) > QF1-L (Qianfeng-No.1-forest conditions) > QY1-L (Qianyou-No.1-forest conditions) > QF1-D (Qianfeng-No.1-forest greenhouse), GC-MS, GC-IMS analysis highlighted 12 and 35 key VOCs that OAV > 1. GC-MS was particularly sensitive to Hexanal and 2-Octenal, could effectively distinguish the environmental influences on VOCs. However, GC-IMS was sensitive to Ethyl acetate, Acetic acid, 3-Hydroxy-2-butanone and 3-Furanmethanol, and enabling it to not only differentiate the environmental impact on the VOCs but also varieties. Furthermore, MDA demonstrated the combination of GC-MS and GC-IMS were more comprehensively and accurately in characterizing the VOCs. Overall, QY1 exhibited a higher VOCs content than QF1. Besides, the greenhouse environment was more conducive to aroma enrichment in QY1, whereas the undergrowth environment was more beneficial for aroma enrichment in QF1.
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Foods
·
2025
·Vol. 14
·期 13
·2305
·
IF 5.1
Dongbing Yu,Yu Gu
The evaluation of aroma-active profiles in dry-cured hams is crucial for determining quality, flavor, consumer acceptance, and economic value. This study characterized the volatile compounds in five varieties of dry-cured hams using gas chromatography-mass spectrometry-olfactometry (GC-MS-O) and an electronic nose (E-Nose). In total, 78 volatile compounds were identified across five varieties of dry-cured hams. A total of 29 compounds were recognized as aroma-active compounds. Odor description, intensity, and hedonic assessment were employed to evaluate these compounds. Black Hoof Cured Ham and Special-grade Xuan-Zi Ham contained higher levels of favorable compounds such as nonanal, 5-butyldihydro-2(3H)-furanone, and 2,6-dimethylpyrazine, contributing to sweet and popcorn-like notes. In contrast, Fei-Zhong-Wang Ham and Liang-Tou-Wu Ham exhibited higher proportions of off-odor compounds with lower hedonic scores. A principal component analysis clearly separated the five hams based on their aroma-active profiles, and a correlation analysis between E-Nose sensor responses and GC-MS-O data demonstrated a strong discriminatory ability for specific samples. These findings offer valuable insights into the chemical and sensory differentiation of dry-cured hams and provide a scientific basis for quality control, product development, and future improvements in E-Nose sensor design and intelligent aroma assessment.
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MOLECULES
·
2024
·Vol. 29
·期 5
·1142
·
IF 4.2
Xin Wang,Jiatao Guo,Siqi Zang,Baodong Liu,Yuhuan Wu
Matteuccia struthiopterisis one of the most globally consumed edible ferns and widely used in folk medicine. Reports mainly focus on young fronds and the rhizome which are common edible medicinal parts. However, there are few detailed reports on other parts. Therefore, the volatile components of different parts based on HS-SPME-GC-MS were identified, and total flavonoid contents, antioxidant activities and acetylcholinesterase inhibitory activities were compared in order to reveal the difference of volatile components and potential medicinal value of different parts. The results showed that total flavonoid contents, antioxidant activities and volatile components of different parts were obviously different. The crozier exhibited the strongest antioxidant activities, but only underground parts exhibited a dose-dependent inhibition potential against AChE. Common volatile compounds were furfural and 2-furancarboxaldehyde, 5-methyl-. In addition, it was found that some volatile components from adventitious root, trophophyll, sporophyll and petiole were important ingredients in food, cosmetics, industrial manufacturing and pharmaceutical applications.
研究领域:
药理学
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植物学
·
分析化学
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药用植物
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MOLECULES
·
2024
·Vol. 29
·期 9
·2068
·
IF 4.2
Kai Cai,Qiang Liu,Yechun Lin,Xingyou Yang,Qi Liu,Wenjie Pan,Weichang Gao
2, 6-diisopropylaniline (2, 6-DIPA) is a crucial non-intentionally organic additive that allows the assessment of the production processes, formulation qualities, and performance variations in biodegradable mulching film. Moreover, its release into the environment may have certain effects on human health. Hence, this study developed simultaneous heating hydrolysis–extraction and amine switchable hydrophilic solvent vortex-assisted homogeneous liquid–liquid microextraction for the gas chromatography–mass spectrometry analysis of the 2, 6-DIPA additive and its corresponding isocyanates in poly(butylene adipate-co-terephthalate) (PBAT) biodegradable agricultural mulching films. The heating hydrolysis–extraction conditions and factors influencing the efficiency of homogeneous liquid–liquid microextraction, such as the type and volume of amine, homogeneous-phase and phase separation transition pH, and extraction time were investigated and optimized. The optimum heating hydrolysis–extraction conditions were found to be a H2SO4concentration of 2.5 M, heating temperature of 87.8 °C, and hydrolysis–extraction time of 3.0 h. As a switchable hydrophilic solvent, dipropylamine does not require a dispersant. Vortex assistance is helpful to speed up the extraction. Under the optimum experimental conditions, this method exhibits a better linearity (0.0144~7.200 μg mL−1withR= 0.9986), low limit of detection and quantification (0.0033 μg g−1and 0.0103 μg g−1), high extraction recovery (92.5~105.4%), desirable intra- and inter-day precision (relative standard deviation less than 4.1% and 4.7%), and high enrichment factor (90.9). Finally, this method was successfully applied to detect the content of the additive 2, 6-DIPA in PBAT biodegradable agricultural mulching films, thus facilitating production process monitoring or safety assessments.
研究领域:
分析化学
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环境科学
·
食品与农业科学
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FOOD RESEARCH INTERNATIONAL
·
2023
·
IF 8.1
Yuanyuan Shao,Xiaoqiong Liu,Zhuoya Zhang,Pengxiang Wang,Kaikai Li,Chunmei Li
The unique flavor and aroma characteristics of huajiao were not only influenced by cultivated varieties, maturity, but also geographic origin. This study compared the terpenoids of 48 species of huajiao using headspace solid-phase microextraction–gas chromatography-mass spectrometry (HS-SPME-GC–MS) and electronic nose (E-nose). The E-nose results showed differences in huajiao from different origins and varieties, and from the PCA loading plots it was possible to conclude that some samples contained higher levels of hydrocarbons and alcohols, providing a preliminary discrimination between different species of huajiao. Further, GC-MS results showed that six key biomarkers could be used to distinguish red and green huajiao. Red huajiao in Central China contained more terpenoids than in other regions. Nine key biomarkers could be used to distinguish red huajiao from different regions. Oil huajiao exhibited a more distinct aroma in red huajiao. Green huajiao from Yunnan Province had more terpenoids than that from other provinces. The terpenoids content of Yunnan zhuyeqing was higher than other green huajiao. Heatmap analysis helped to find the most contributors of huajiao, which could be used as key terpenoids to differentiate huajiao of different regions or cultivars. Finally, through the correlation analysis of E-nose and GC-MS, it was found that the E-nose sensors could distinguish different huajiao by specific responses to some terpenoids in the samples.
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MICROCHIMICA ACTA
·
2018
·Vol. 185
·期 8
·1-11
·
IF 5.705
Lu Chunxia,Tang Zonggui,Gao XiaoXu,Ma Xiaomei,Liu Changbin
Magnetic dummy molecularly imprinted polymers (MDMIPs) were prepared by combining the surface imprinting technique with computer simulation for selective recognition of phthalate esters (PAEs). A computational study based on the density functional theory was performed to evaluate the template–monomer geometry and interaction energy in the prepolymerization mixture. The MDMIPs were characterized by transmission electron microscopy, scanning electron microscopy, vibrating sample magnetometry, X-ray diffraction, and Fourier transform infrared spectroscopy. They exhibited (a) high saturation magnetization of 53.14 emu g −1 (leading to fast separation), and (b) large adsorption capacity, fast binding kinetics, and high selectivity for PAEs. Subsequently, a molecularly imprinted solid-phase extraction procedure followed by GC-MS was established for selective extraction and determination of 10 PAEs in food samples. Under the optimal experimental conditions, the response (peak area) was linear in the 0.5–100 ng mL −1 concentration range. The limits of detection ranged from 0.15 to 1.64 ng g −1 . The method was applied to the determination of PAEs in spiked real samples. The recoveries for 10 PAEs from various foods were in the range of 73.7%–98.1%, with relative standard deviations of 1.7%–10.2%.
Magnetic dummy molecularly imprinted polymers (MDMIPs) were prepared and successfully were applied as a special sorbent for the selective recognition and fast enrichment of 10 PAEs from different complex matrix.
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FOOD CONTROL
·
2022
·
IF 6.652
Yening Qiao,Jinfeng Bi,Qinqin Chen,Xinye Wu,Xinwen Jin,Min Gou,Xinrui Yang,Giorgia Purcaro
Baked red jujube is a common food ingredient used to enrich the nutritional value and enhance the aroma. DDMP (2,3-dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one) with intense bitterness and potential toxicity may be present in several baked red jujube-based products but there are no well-defined methods to measure it quickly, sensitively, and accurately. Headspace solid-phase microextraction with gas chromatography-tandem mass spectrometry (HS-SPME-GC-MS/MS) was applied for the analysis of DDMP. The standard curve was linear between the concentrations of 0.01 and 100 μg/mL, with a limit of detection at 0.1 ng/g that below the sensory threshold of DDMP (2.06 μg/g). Five cultivars of baked red jujubes from China were evaluated with the method for DDMP content (4.55–46.50 μg/g). The results indicated that jujube cultivars with a higher molar ratio of proline to glucose, lower moisture content, and stronger ability to resist water stress should be avoided from baking to modulate the formation of DDMP.
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ENVIRONMENTAL SCIENCE & TECHNOLOGY
·
2022
·
IF 11.357
Qingcun Li,Yujian Lai,Peng Li,Xing Liu,Ziwei Yao,Jingfu Liu,Sujuan Yu
Although nanoplastics (NPs) are recognized as emerging anthropogenic particulate pollutants, the occurrence of NPs in the environment is rarely reported, partly due to the lack of sensitive methods for the concentration and detection of NPs. Herein, we present an efficient method for enriching NPs of different compositions and various sizes. Alkylated ferroferric oxide (Fe3O4) particles were prepared as adsorbents for highly efficient capture of NPs in environmental waters, and the formed large Fe3O4–NP agglomerates were separated by membrane filtration. Detection limits of 0.02–0.03 μg/L were obtained for polystyrene (PS) and poly(methyl methacrylate) (PMMA) NPs by detection with pyrolysis–gas chromatography–mass spectrometry (Py-GC/MS). When analyzing real water samples from different sources, it is remarkable that PS NPs were detected in 11 out of 15 samples with concentrations ranging from <0.07 to 0.73 μg/L, while PMMA were not detected. The wide detection of PS NPs in our study confirms the previous speculation that NPs may be ubiquitous in the environmental waters. The accurate quantification of PS NPs in environmental waters make it possible to monitor the pollution status of NPs in aquatic systems and evaluate their potential risks.
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