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Current Research in Food Science · 2024 · IF 6.2

Characterization of the key flavor compounds in cream cheese by GC-MS, GC-IMS, sensory analysis and multivariable statistics

An-Ran Zheng,Chao-Kun Wei,Meng-Song Wang,Ning Ju,Min Fan

The aroma types of cream cheese affect its commercial value and consumer acceptability. However, the types of volatile substances and sensory characteristics of cream cheese at different fermentation stages are still unclear. Therefore, in this study, headspace solid-phase microextraction gas chromatography-mass spectrometry (HS-SPME-GC-MS) and headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) were used to analyze the volatile substances in cream cheese fermentation. Orthogonal partial least squares discriminant analysis (OPLS-DA), odor activity value (OAV), relative odor activity value (ROAV) and variable projection importance (VIP) were used to identify the characteristic flavor substances in cream cheese fermentation. Finally, the relationship between key flavor substances and sensory characteristics was determined by partial least squares (PLS) analysis. A total of 34 and 36 volatile organic compounds were identified by HS-SPME-GC-MS and HS-GC-MS, respectively, and 14 characteristic flavor substances were found, based on VIP, ROAV and OAV models. Combined with sensory analysis and flavor substance changes, it was found that the cream cheese fermented for 15 d had the best flavor and taste. This study reveals the characteristics and contribution of volatile substances in cream cheese at different fermentation stages, which provides new insights into improving flavor and quality control.

CAS / MDL: 123-96-6
研究领域: 食品科学 · 分析化学
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BIOMASS & BIOENERGY · 2022 · IF 5.774

Thermal decomposition mechanism investigation of hyperbranched polyglycerols by TGA-FTIR-GC/MS techniques and ReaxFF reactive molecular dynamics simulations

Beier Jiang,Yuanyuan Ma,Lijing Wang,Zhou Guo,Xinyu Zhong,Tongtong Wu,Yuanyuan Liu,Haigang Wu

Molecular structure of hyperbranched polyglycerols (hbPGs) strongly affected the thermal stability as the critical heat transfer medium to maintain thermal homeostasis during working of heat engine. Here, thermogravimetric analysis (TGA)-fourier-transform infrared spectroscopy (FTIR)-gas chromatography (GC)-mass spectroscopy (MS) and reactive force-field (ReaxFF) techniques were utilized to identify major thermal decomposition products and explore the molecular mechanism. TGA-FTIR-GC/MS results showed that the major products were CO, CO 2 , water molecules and C3 organic moieties. To perform ReaxFF molecular dynamic simulation, timestep-dependent images revealed that C3 molecules were mainly originated from glycerol units and hydroxyl groups played an essential role in catalyzing thermal decomposition. To examine our hypothesis, different methoxylation levels of hbPGs were prepared, and TGA analysis of these methoxylated hbPGs polymers clearly corroborated that lower percentage of hydroxyl groups in the hbPGs can significantly increase maximum peak temperature from ∼400 °C to ∼460 °C. Our investigation clearly provided the molecular mechanism of hbPGs thermal decomposition and identified a potential way to improve thermal stability of hbPGs.

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MOLECULES · 2023 ·Vol. 28 ·期 2 ·522 · IF 4.6

Application of Gas-Liquid Microextraction (GLME)/GC-MS for Flavour and Fragrance in Ice Cream Detection and Composition Analysis

Li Mu,Qi Tong,Yuhang Liu,Xianglong Meng,Peng He,Gang Li,Linyang Ye

Under gas-liquid microextraction (GLME) operating conditions (extraction temperature 270 °C, extraction time 7 min, condensation temperature −2 °C, and carrier nitrogen gas speed 2.5 mL/min), ice cream samples, as a representative food, were pre-treated. The volatile aroma components of each sample was qualitatively analysed using GC-MS. The principal component analysis was conducted to classify the functional groups, which showed that alcohols, acids, esters, ketones, and aldehydes were the main compounds responsible for the aroma of ice cream. It was found that furan-3-carboxaldehyde, 3-furanmethanol, 2(5H)-furanone, 5-methylfuranal, 2,5-diformylfuran, 3-hydroxy-2-methyl-4-pyrone, 5-hydroxymethylfurfural, ethyl maltol, and glycerol were routinely used flavour ingredients in ice cream.Keywords:ice cream;gas-liquid microextraction (GLME);food composition analysis;classification of functional groups;principal component analysis

✓ 已验证 DOI PubMed 高影响因子
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LWT-FOOD SCIENCE AND TECHNOLOGY · 2023 · IF 6

Distinguishing raw pu-erh tea production regions through a combination of HS-SPME-GC-MS and machine learning algorithms

Zhichao Xiong,Wanzhen Feng,Dongzhou Xia,Jixin Zhang,Yuming Wei,Tiehan Li,Junlan Huang,Yujie Wang,Jingming Ning

The authenticity of the geographical origin of agricultural products has received widespread attention. Tea tree varieties, processing processes and origins influence the quality and price of raw pu-erh tea (RPT). This study distinguished RPT from 10 different production areas through headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) combined with orthogonal partial least squares–discriminant analysis (OPLS-DA) model and machine learning algorithms. Among the thirty-five types of common volatiles identified, pentanal, heptanal, naphthalene, cedrol, and 2,6-di- tert -butylbenzoquinone were considered the key differential compounds distinguishing the 10 different production areas of the RPT samples through the screening of variable importance in projection values of the OPLS-DA and coefficient weights of the linear discriminant analysis function. Among them, heptanal and 2,6-di- tert -butylbenzoquinone had the highest content in West of Bingdao and the lowest content in Nannuoshan. The random forest algorithm achieved a discrimination accuracy of 98.4% based on the discrimination of five key compounds in 63 RPT samples. The random forest model was demonstrated to be reliable and valid by using receiver operating characteristic curves (area under the curve = 0.7603). The study results serve as a reference for the differentiation of 10 production areas of RPT.

CAS / MDL: 110-38-3
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LWT-FOOD SCIENCE AND TECHNOLOGY · 2023 · IF 6

Characterization of the volatile profile of feijoa (Acca sellowiana) fruit at different ripening stages by HS-SPME-GC/MS

Xinyue Song,Fen Dai,Jiarong Yao,Zhen Li,Zhongping Huang,Huijun Liu,Zuoyi Zhu

This study investigated the changes of volatile organic compounds (VOCs) in feijoa fruits during ripening. The VOCs were determined by head space solid phase microextraction and gas chromatography coupled to mass spectrometry (HS-SPME-GC/MS). Results showed that 78 VOCs were identified, mainly containing esters, terpenoids, aldehydes and alcohols. Only the minority of VOCs had relatively higher contents in unripe feijoa fruits, while most VOCs were highly accumulated in mid-ripe and ripe feijoa fruits. In the early stage, aldehydes and alcohols were the main flavor compounds which provided fruity and green aroma. The contribution of esters and terpenoids increased during the ripening process, leading to strong fruity and flower fragrance. Hexanal was the main volatile component of unripe feijoa fruits, while methyl benzoate, ethyl benzoate and 3-carene were the main volatile components of mid-ripe and ripe feijoa fruits. According to partial least square-discriminant analysis (PLS-DA), 17 VOCs with variable importance in the projection (VIP) > 1 could be used as significant markers to distinguish feijoa fruits during ripening. This study provided a theoretical support for the further study of the formation mechanism of VOCs in feijoa fruits during the ripening process.

CAS / MDL: 925-78-0
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ANALYTICAL CHEMISTRY · 2023 · IF 7.4

HS–SPME–GC–MS Untargeted Analysis of Normal Rat Organs Ex Vivo: Differential VOC Discrimination and Fingerprint VOC Identification

Yue Liu,Dianlong Ge,Jijuan Zhou,Yajing Chu,Xiangxue Zheng,Li Ke,Pan Li,Yan Lu,Xue Zou,Lei Xia,Yawei Liu,Chaoqun Huang,Chengyin Shen,Yannan Chu

The investigation of volatile organic compounds (VOCs) in human metabolites has been a topic of interest as it holds the potential for the development of non-invasive technologies to screen for organ lesions in vivo. However, it remains unclear whether VOCs differ among healthy organs. Consequently, a study was conducted to analyze VOCs in ex vivo organ tissues obtained from 16 Wistar rats, comprising 12 different organs. The VOCs released from each organ tissue were detected by the headspace-solid phase microextraction-gas chromatography-mass spectrometry technique. In the untargeted analysis of 147 chromatographic peaks, the differential volatiles of rat organs were explored based on the Mann–Whitney U test and fold change (FC > 2.0) compared with other organs. It was found that there were differential VOCs in seven organs. A discussion on the possible metabolic pathways and related biomarkers of organ differential VOCs was conducted. Based on the orthogonal partial least squares discriminant analysis and receiver operating characteristic curve, we found that differential VOCs in the liver, cecum, spleen, and kidney can be used as the unique identification of the corresponding organ. In this study, differential VOCs of organs in rats were systematically reported for the first time. Profiles of VOCs produced by healthy organs can serve as a reference or baseline that may indicate the presence of disease or abnormalities in the organ’s function. Differential VOCs can be used as the fingerprint of organs, and future integration with metabolic research may contribute to the development of healthcare.

✓ 已验证 产品关联 DOI PubMed 高影响因子
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FOOD RESEARCH INTERNATIONAL · 2022 · IF 7.425

Exploration of interaction between porcine myofibrillar proteins and selected ketones by GC–MS, multiple spectroscopy, and molecular docking approaches

Haitang Wang,Hongwei Zhang,Qian Liu,Xiufang Xia,Qian Chen,Baohua Kong

Myofibrillar proteins (MPs) are the major components of meat and meat products, which can affect the flavour perception by interacting with volatile compounds. Therefore, the interaction between ketones (2-pentanone, 2-hexanone, and 2-heptanone) and porcine MPs was investigated in this work. The results showed that the binding ability of ketones to MPs was significantly enhanced with increasing protein concentration ( p  < 0.05); moreover, larger ketone carbon chains resulted in a stronger binding between MPs and ketones ( p  < 0.05). The MP–ketone interaction occurred through irreversible covalent binding and reversibly physicochemical binding, in which hydrophobic interactions may play a more predominant role. Furthermore, static and dynamic quenching occurred during the binding between MPs and ketones, leading to changes in the secondary structure and microenvironment of MPs. Finally, the results of molecular docking further confirmed that the hydrophobic interaction was the main driving force in the myosin–ketones systems. This work improves our understanding of the interaction mechanism between ketones and MPs at the molecular level.

✓ 已验证 产品关联 DOI PubMed 高影响因子
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Processes · 2022 ·Vol. 10 ·期 6 ·1045 · IF 3.352

Preparation of a Novel Solid Phase Microextraction Fiber for Headspace GC-MS Analysis of Hazardous Odorants in Landfill Leachate

Zonghao Yu,Ruipeng Yu,Shengfang Wu,Weijie Yu,Qijun Song

The practice of odorant analysis can often be very challenging because odorants are usually composed of a host of volatile organic compounds (VOCs) at low concentrations. Preconcentration with solid phase microextraction (SPME) is a conventional technique for the enrichment of these volatile compounds before analysis by headspace gas chromatography-mass spectrometry (GC-MS). However, commercially available SPME products usually bear the defects of weak mechanical strength and high cost. In this work, novel SPME fibers were prepared by a one-pot synthesis procedure from divinylbenzene (DVB), porous carbon powder (Carbon) and polydimethylsiloxane (PDMS). Factors that influence the extraction efficiency, such as extraction temperature, extraction time, salting effects, pH, stirring rate, desorption temperature and time, were optimized. VOCs in landfills pose a great threat to human health and the environment. The new SPME fibers were successfully applied in the analysis of VOCs from the leachate of a cyanobacteria landfill. Quantification methods of major odor contributors were established, and a good linearity (r > 0.998) was obtained, with detection limits in the range of 0.30–0.50 ng/L. Compared to commercial SPME fibers, the new material has higher extraction efficacy and higher precision. Hence, it is suitable for the determination of hazardous odorants of various sources.Keywords:solid phase microextraction;one-pot synthesis;gas chromatography-mass spectrometry;hazardous odorants

CAS / MDL: 7440-44-0
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JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY · 2021 · IF 5.279

Identification of Light-Induced Key Off-Flavors in Ponkan Mandarin Juice Using MDGC-MS/O and GC–MS/PFPD

Yujiao Cheng,Guijie Li,Houjiu Wu,Linhua Huang,Hua Wang

Light-induced off-flavor compounds in Ponkan mandarin juice were investigated during its shelf-life by headspace solid-phase microextraction multidimensional gas chromatography–mass spectrometry/olfactometry (MDGC-MS/O) and a GC–MS/pulsed flame photometric detector (GC–MS/PFPD). A total of 34 aroma-active compounds with flavor dilution (FD) factors from 2 to 128 were tentatively identified by aroma extract dilution analysis-MDGC-MS/O. Among them, a light-induced off-flavor compound with a high FD factor, methional (cooked potato), was positively identified in the Ponkan mandarin juice at the end of the shelf-life. In addition, 11 volatile sulfur compounds (VSCs), including 6 screened shelf-markers (variable identification, VID > 0.80), were identified in Ponkan mandarin juice by a sulfur detector (PFPD). Four VSCs exhibited odor activity values exceeding 1. Three VSCs (methanethiol, dimethyl trisulfide, and methional) were confirmed as key light-induced off-flavor compounds in Ponkan mandarin juice based on addition/omission experiments. Furthermore, light irradiation accelerated the degradation of sulfur precursors (methionine and MMS) and the formation of these VSCs leading to an increase in off-flavor intensity.

✓ 已验证 产品关联 DOI PubMed 高影响因子
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Foods · 2021 ·Vol. 10 ·期 11 ·2735 · IF 4.35

Establishment and Validation of a GC–MS/MS Method for the Quantification of Penicillin G Residues in Poultry Eggs

Chujun Liu,Yawen Guo,Bo Wang,Lan Chen,Kaizhou Xie,Chenggen Yang

A simple and sensitive gas chromatography–tandem mass spectrometry (GC–MS/MS) method was established for the quantitative screening of penicillin G residues in chicken and duck eggs (whole egg, yolk and albumen). The analyte was separated on a TG-1MS capillary column (30.0 m × 0.25 mm i.d., 0.25 μm) with an external calibration method and electron impact (EI) ionization. Samples were pretreated using an accelerated solvent extraction (ASE) procedure followed by solid-phase extraction (SPE) on HLB cartridges (60 mg/3 mL). The derivative, which was safer and easier to store than penicillin G, was obtained by reacting trimethylsilyl diazomethane (TMSD) with penicillin G. The method was validated by the following parameters: linearity, accuracy, precision, limit of detection (LOD) and limit of quantification (LOQ). The matrix-matched calibration curves had good linearity (R2 ≥ 0.9994) within the concentration range of LOQ–200.0 µg/kg for penicillin G in the sample matrices. In the same concentration range, the accuracy, in terms of recovery, was 80.31–94.50%; the relative standard deviation (RSD), intra-day RSD and inter-day RSD ranged from 1.24 to 3.44%, 2.13 to 4.82% and 2.74 to 6.13%, respectively. The LODs and LOQs of penicillin G in the matrices were in the ranges of 1.70–3.20 and 6.10–8.50 μg/kg, respectively. The applicability of the GC–MS/MS method was demonstrated by the determination of poultry eggs obtained from local markets with no penicillin G residues.Keywords:penicillin G;GC–MS/MS;ASE;poultry eggs;SPE

CAS / MDL: 18107-18-1
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MICROCHEMICAL JOURNAL · 2023 · IF 4.8

MOF-525 mixed-matrix membrane-based extraction combined GC–MS for determination of pesticides in root and tuber crops

Yujuan Cai,Jun Zhang,Yulian Wen,Zefan Zhang,Hailong Wang,Ye Yang,Zhigang Tai

As global food, it has important implications for monitoring and testing of pesticide pollution in the root and tuber crops. Herein, a novel mixed-matrix membrane based on metal–organic frameworks (MOF-525-MMM) was successfully prepared for a simplified dispersive solid-phase extraction (d-SPE) of ten kinds of pesticides in root and tuber crops. The MOF-525-MMM was well characterized and major factors affecting extraction process were systematically investigated. Under optimal conditions, the MOF-525-MMM based d-SPE coupled with GC–MS exhibited excellent linearity (R 2  ≥ 0.9947) and detection limits of 0.80–4.16 µg/L. Finally, the developed method was successfully applied to the determination of pesticides in potatoes and sweet potatoes, with recoveries in range of 65.3–92.5 % and RSDs lower than 9.8 %. In the extraction process, MOF-525-MMM exhibited excellent extraction efficiency and purified ratio. Therefore, the adsorption mechanism was studied, and the results indicated that it was attributed to the π-π stacking effect and hydrogen bond between MOF-525 and pesticides. It was demonstrated that this d-SPE-GC–MS method based on MOF-525-MMM offers great potential for efficient extraction and determination of pesticides in root and tuber crops.

CAS / MDL: 75-05-8
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JOURNAL OF AOAC INTERNATIONAL · 2021 ·Vol. 105 ·期 2 ·576-586 · IF 1.913

Comparison of Volatile Oils and Primary Metabolites of Raw and Honey-Processed Ephedrae Herba by GC–MS and Chemometrics

Guo Mei,Wu Zhicong,An Qi,Li Hengyang,Wang Lei,Zheng Yuguang,Guo Long,Zhang Dan

BackgroundEphedrae Herba (EH) is the terrestrial stem of Ephedra sinica Stapf, E. intermedia Schrenk et C. A. Mey., or E. equisetina Bge, which has been used as a diaphoretic, antiasthmatic, and diuretic. Honey-processed EH (HEH) is a widely used traditional Chinese medicine, and has a better effect of dispersing lung qi and relieving asthma and a lower effect of dispelling cold than raw EH (REH).ObjectiveTo understand the differences in volatile oils and primary metabolites between REH and honey-processed HEH, and to provide a reference for elucidating the mechanism behind the effect of this processing.MethodsA system data acquisition and mining strategy was designed to investigate the differences in volatiles and primary metabolites between the REH and HEH, based on GC–MS coupled with multivariate statistical analysis, including principal component analysis and orthogonal partial least squares discriminant analysis.ResultsOverall, 15 volatile oils and 14 primary metabolites were shown to be potential characteristic markers differentiating REH and HEH.ConclusionThe results may provide a scientific foundation for comprehensively revealing the honey-processing mechanism of EH.HighlightVolatile oils and primary metabolites were used to distinguish REH and HEH and elucidate the processing mechanism of EH for the first time.

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