RAPID COMMUNICATIONS IN MASS SPECTROMETRY
·
2016
·
IF 2.226
Xiaoji Cao,Chenlu Wang,Weimin Mo
Rationale Aryl thioethers are potentially useful precursors for constructing various biologically active sulfur-containing heterocycles. The detailed relationship between the losses of HS radical and CS with the spin multiplicity of positively charged diphenyl sulfide biradicals derived from 3-iodophenyl phenyl sulfides has not been obtained by tandem mass spectrometry combined with theoretical calculations. Methods Collision-induced dissociation mass spectrometry experiments were carried out using an ion trap mass spectrometer with APCI in positive mode. The MS/MS experiment for dibenzothiophene was performed by CI triple-quadrupole mass spectrometry in positive ion mode. The accurate masses of fragments were obtained by reflective TOFMS with an EI source. Theoretical calculations were achieved by the density functional theory method at the B3LYP level with the 6−31+G(d, p) basis set in the Gaussian 03 package of programs. Results In the fragmentation of positively charged diphenyl sulfide biradicals, losses of HS· and CS were observed, which were proposed to originate from spin multiplicity transformation from a triplet ground state to a singlet excited state and a phenyl radical shift in triplet ground state, respectively. Moreover, a protonated dibenzothiophene intermediate was confirmed to exist in the process of HS radical loss. A linear correlation was established between the product ion abundance from the two competitive losses and the Hammett constants (σ) of substituent groups on the benzene ring. Conclusions The eliminations of HS· and CS in the fragmentation of positively charged diphenyl sulfide biradicals were triggered by spin multiplicity transformation from a triplet ground state to a singlet excited state and a phenyl radical shift in a triplet ground state, respectively. Based on theoretical calculations, two competitive neutral losses are thermodynamically controlled. Copyright © 2016 John Wiley & Sons, Ltd.
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FOOD RESEARCH INTERNATIONAL
·
2025
·
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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Current Analytical Chemistry
·
2024
·Vol. 20
·期 9
·629-636
·
IF 1.7
Yangzhou Xie,Yi Yang,Yu Tian,Zhimin Liu,Zhigang Xu,Wei Jiang,Zhihua Liu,Xiaoxi Si
Background: Terpenoids are essential aroma substances in teas, and their concentration brings various characteristics to different teas. Therefore, developing a simple and stable method is necessary for distinguishing tea categories. Objective: In previous studies, more attention was paid to non-chiral isomers of terpenes due to the challenges of separating chiral isomers. So, this paper aims to present a method for effectively separating seven terpenoid substances, including chiral isomers and non-chiral isomers, to facilitate the classification and identification of teas. Methods: A method utilizing headspace solid-phase microextraction coupled with gas chromatography- mass spectrometry was used to isolate and analyze 7 terpenoid compounds. After optimized conditions, the BGB-176 chiral column and the PDMS/DVB fiber were selected for subsequent analysis. Results: This method has a good linear range of 0.1-200 mg/L, and its linear correlation coefficients are between 0.9974 and 0.9994, and the limit of detection and the limit of quantification is 0.02–0.03 and 0.06–0.09 mg/L, respectively. Only five terpenoid substances were detected in a total of 15 tea samples. Furthermore, In the detection of carvon and α-ionone optical isomers, the S isomer was mainly detected. Conclusions: An effective approach was developed to separate and analyze 7 terpenoid compounds in natural and synthetic teas. Meanwhile, 15 tea samples can be identified and classified using principal component analysis.
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ELECTROCHIMICA ACTA
·
2015
·
IF 4.504
Xiangli Zheng,Shan Liu,Xiaoxia Hua,Fangquan Xia,Dong Tian,Changli Zhou
ABSTRACT A new electrochemical sensor for determination of 2,4,6-trichlorophenol (2,4,6-TCP) was fabricated. The characterization of the sensor was studied by scanning electron microscopy, electrochemical impedance spectroscopy and cyclic voltammetry techniques. The electrochemical behavior of 2,4,6-TCP was investigated using cyclic voltammetry and differential pulse voltammetry at the HS-β-cyclodextrin (HS-β-CD)/gold nanoparticles (AuNPs) composite modified indium tin oxide (ITO) electrode. The results showed that the current responses of 2,4,6-TCP greatly enhanced due to the high catalytic activity and enrichment capability of composites. The peak current of 2,4,6-TCP increases linearly with the increase of the 2,4,6-TCP concentration from 3.0 × 10 −9 to 2.8 × 10 −8 M, with the limit of detection of 1.0 × 10 −9 . Further more, the modified electrode was successfully applied to detect the level of 2,4,6-TCP in tap water samples with excellent sensitivity.
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MOLECULES
·
2025
·Vol. 30
·期 7
·1404
·
IF 4.6
Qingling Xie,Hanwen Yuan,Shiqi Liu,Ling Liang,Jiangyi Luo,Mengyun Wang,Bin Li,Wei Wang
Forsythia suspensais a crucial plant resource due to its considerable edible and medicinal value. Its fruit, named Forsythiae Fructus (FF), has been widely used in Traditional Chinese Medicine (TCM). According to the fruit maturity stage, FF is categorized into GFF (green Forsythiae Fructus) and RFF (ripe Forsythiae Fructus). In this study, metabolomics based on UPLC-Q/Orbitrap MS and HS-GC-MS, combined with chemometric methods, was employed to differentiate GFF from RFF and identify potential differential metabolites. Additionally, the mid-level data fusion method was employed to integrate data from both techniques, and the performance of the OPLS-DA model (R2Y = 0.986, Q2= 0.974) surpassed that of the single HS-GC-MS technique (R2Y = 0.968, Q2= 0.930). Moreover, using the criteria of VIP > 1 andp-value < 0.05, 30 differential compounds were selected via mid-level data fusion, compared to the initial 61 differential compounds identified by single techniques, effectively reducing data noise and eliminating irrelevant variables. This study provides a comprehensive analysis of volatile and non-volatile compounds in FF, offering valuable insights into quality control and clinical differentiation between GFF and RFF. The findings highlight the potential use of multi-technology metabolomics in the quality control of TCM and offer new perspectives for future research on medicinal plants.
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FOOD RESEARCH INTERNATIONAL
·
2023
·
IF 8.1
Junwen Wan,Qian Liu,Changzhong Ma,Bertrand Muhoza,Yaling Huang,Min Sun,Shiqing Song,Chi-Tang Ho
To understand the overall flavor of the dzo beef, fatty acids, volatile compounds and aroma profiles of dzo beef samples (raw beef (RB), broth (BT) and cooked beef (CB)) were investigated by head-space-gas chromatography-ion mobility spectrometry (HS-GC-IMS) and gas chromatography-mass spectrometry (GC–MS). The fatty acid analysis showed a decrease in the ratio of polyunsaturated fatty acids, such as linoleic acid, which decreased from 2.60 % in RB to 0.51 % in CB. The principal component analysis (PCA) showed that HS-GC-IMS was able to distinguish different samples. A total of 19 characteristic compounds with odor activity value (OAV) > 1 were identified by gas chromatography–olfactometry (GC-O). Fruity, caramellic, fatty and fermented attributes were enhanced after stewing. Butyric acid and 4-methylphenol were responsible for the stronger off-odor in RB. 3-Hydroxy-2-butanone and 2,5-dimethyl-4-hydroxy-3(2 H )-furanone with buttery and caramellic attributes were dominated in BT, while ( E )-2-nonenal, ( E , E )-2,4-decadienal and ( E , E )-2,4-nonadienal prominently conferred fatty attribute on CB. Furthermore, anethole with anisic aroma was first identified in beef, which may be one of the typical chemical markers that distinguish dzo beef from other varieties.
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JOURNAL OF FOOD COMPOSITION AND ANALYSIS
·
2021
·
IF 4.556
Sam Al-Dalali,Fuping Zheng,Baoguo Sun,Talmizur Rahman,Feng Chen
Aging is an essential step for enriching the aroma profiles of Chinese vinegar. This study aimed to track the volatile flavor changes in the same batch of Chinese vinegar for the first time during two years of aging with the aid of HS-SPME-GC–MS. The aroma-active compounds were characterized at 0, 6, and 12 months of aging using GC-O coupled with a modified frequency method. A total of 67 volatile compounds and 30 aroma-active compounds were identified during the different stages of aging. Most alcohols, esters, ketones, acids, and phenols decreased during the aging from 628.4, 105.4, 132.1, 22.1, and 21.4 μg/L at 0 month to 228.7, 7.2, 9.69, 17.24, and 11.6 μg/L at 24 months separately, except aldehydes and pyrazines, which showed slight increases. Many aroma-active compounds were generated during the aging, such as methional, trimethylpyrazine, acetophenone, and 2-acetyl-3-ethylpyrazine, while pyrazines were formed during 24 months of aging. Three aroma-active compounds with high odor activity values (OAVs) showed significant contributions to the aroma profile of vinegar, which included isovaleric acid (2743, 340, and 3139), 4-ethylguaiacol (580, 429, and 516), and γ -nonalactone (324, 640, and 442) at 0, 6, and 12 months of aging, respectively.
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INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
·
2023
·Vol. 24
·期 19
·14988
·
IF 5.6
Yuan Zhong,Zhilong Jia,Hailong Zhou,Dan Zhang,Guichen Li,Jihua Yu
The ultrasonic cell disruption method was used to efficiently extract isothiocyanates and other volatile compounds from radish microgreens. A total of 51 volatiles were identified and quantified by headspace solid-phase micro-extraction and gas chromatography–mass spectrometry (HS-SPME/GC–MS) in four radish microgreen cultivars, mainly including alcohols, aldehydes, isothiocyanates, sulfides, ketones, esters, terpenes, and hydrocarbons. The correlation between cultivars and volatile compounds was determined by chemometrics analysis, including principal component analysis (PCA) and hierarchical clustering heat maps. The aroma profiles were distinguished based on the odor activity value (OAV), odor contribution rate (OCR), and radar fingerprint chart (RFC) of volatile compounds. This study not only revealed the different flavor characteristics in four cultivars but also established a theoretical basis for the genetic improvement of radish microgreen flavors.Keywords:flavor;volatile compounds;radish microgreens;ultrasonic cell disruption;GC–MS
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NEW JOURNAL OF CHEMISTRY
·
2016
·Vol. 40
·期 8
·6955-6961
·
IF 3.277
Juanjuan Xu,Quanhong Ying,Qiao Xia,Ni Wang,Xia Lin,Yingzi Fu
The HS-β-cyclodextrin/gold nanoparticles/hollow carbon microspheres (HS-β-CD/AuNPs/HCMS) hybrids were successfully synthesized and characterized via scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FT-IR), cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). A simple and reliable chiral sensing platform constructed from the prepared hybrids was used for enantioselective recognition of ascorbic acid (AA) and isoascorbic acid (IAA). Moreover, the stereoselectivity of HS-β-CD/AuNPs/HCMS to AA or IAA was investigated via differential pulse voltammetry (DPV). The results showed obvious differences in the peak currents of AA and IAA, demonstrating that this strategy could be employed to enantioselectively recognize AA and IAA. Under the optimum conditions, the chiral sensor exhibited an acceptable linear response to AA or IAA in the linear range of 1.0 × 10−4 to 5.0 × 10−3 M with a limit of detection of 1.7 × 10−5 M (S/N = 3). This approach provided a new available sensing interface to recognize and determine AA or IAA by electrochemical technology.
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FOOD CHEMISTRY
·
2024
·
IF 8.5
Yueping Wang,Yequn Huang,Lianping Song,Hong Wang,Li Wan,Jinqian Pang,Wenjuan Liang
Insight investigation on both edible pulps and inedible parts involving inflorescence axis and shreds of Artocarpus heterophyllus Lam were carried out, a total of 98 VOCs and 201 masses were identified by the combination of HS-SPME-GC–MS and PTR-TOF-MS. Among them, according to the consistency of OAV and results of VIP > 1, p < 0.05, compounds methyl isovalerate ( A2 ), 3-methylbutyl acetate ( A5 ) and octanoic acid, ethyl ester ( A21 ) were recognized as aroma markers to distinguish the pulps, shreds and inflorescence axis. Meanwhile, the inflorescence axis (IC 50 : 1.82 mg/mL) and shreds (IC 50 : 16.74 mg/mL) exhibited more excellent antioxidant potency than pulps (IC 50 : 17.43 mg/mL) in vitro . These findings validated the feasibility of coupling HS-SPME-GC–MS and PTR-TOF-MS for rapid detection of characteristic VOCs of this plant, and offered new prospect of fragrance utilization and waste management of the edible and inedible parts of A. heterophyllus fruit.
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Analytical Methods
·
2025
·
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.
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Food Chemistry-X
·
2025
·
IF 8.2
Xiaoying Li,Gang Li,Haijing Wang,Chunsheng Liu,Chunrui Rong,Fuhang Song,Caixia Chen,Junkai Wu
The changes in volatiles during postharvest storage of three peach cultivars (JC, ZYP9 and ZY8) were tracked under two temperature conditions (25 °C and 4 °C). Overall volatile content significantly decreased during storage over time, specifically with a marked decrease in ester levels, while the relative proportions of alcohols, aldehydes, and ketones increased during cold storage. These changes in volatile composition revealed three distinct storage stages across the cultivars, with the middle stage marking a critical turning point in volatile flavor quality. Among the cultivars, ZYP9 and ZY8 exhibited better adaptability to cold storage than JC. The reduction in key esters, coupled with the increase in alcohols and aldehydes, led to altered aroma profiles and the development of off-flavors in cold-stored peaches. Overall, this study provides valuable insights into the dynamic changes in flavor volatiles during postharvest storage and contribute to a deeper understanding of aroma quality in stored peaches.
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