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JOURNAL OF FOOD PROCESS ENGINEERING · 2023 ·Vol. 46 ·期 11 ·e14430 · IF 3

Sterilization of black carrot juice by thermosonication: Compound changes revealed by NMR and GC–MS metabolomics methods

Jialu Wang,Yushuang Lu,Yishu Ni,Lin Zhu,Sheng Fang

In this study, thermosonic sterilization (TS), ultrasonic sterilization (US), and heat sterilization at 60°C, 80°C, and 90°C were used for the bactericidal treatment of black carrot juice. The processed samples were analyzed in terms of physicochemical, biological activity, microbial, and metabolomics approaches. The main differential metabolites were identified after treatment. Among these, the content of the important chemical component anthocyanins increased by 10.64% and 6.82% in TS and US, respectively. The TS treatment showed better retention of most of the active substances such as carbohydrates, malic acid, alanine, sterols, lutein, and terpenes compared to the other treatments. Furthermore, the TS treatment reduced the ultrasonic power and time for inactivating microorganisms and increased the DPPH radical scavenging activity by 11.31% compared to the control. The experimental results showed that the black carrot juice after TS treatment with 60% ultrasonic power at 60°C for 5 min sterilization was more favorable for the retention of nutrients and volatiles, improving the quality, safety, and economic potential of black carrot juice. Practical applications This work for the first-time applied TS to black carrot juice. The effect of TS treatment on the quality of black carrot juice was studied and compared with ultrasonic and conventional heat treatment by metabolomics approach. TS could significantly reduce US treatment time from 25 min (20°C) to 5 min (60°C) for the sterilization of juice. TS has a better effect on the retention of nutrients and flavor substances in the juice. The study is beneficial to the application of TS in purple carrot juice sterilization, also the application of 1 H-NMR and GC–MS metabolomics approach in food processing.

研究领域: 食品科学 · 生物化学
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EUROPEAN JOURNAL OF LIPID SCIENCE AND TECHNOLOGY · 2019 ·Vol. 121 ·期 6 ·1800521 · IF 1.852

Study on the Volatile Oxidation Compounds and Quantitative Prediction of Oxidation Parameters in Walnut (Carya cathayensis Sarg.) Oil

Honglei Mu,Haiyan Gao,Hangjun Chen,Xiangjun Fang,Yongjun Zhou,Weijie Wu,Qiang Han

Walnut ( Carya cathayensis Sarg.) oil contains over 85% unsaturated fatty acids, which are easily oxidized during storage. As a result, a large number of volatile oxidation compounds (VOCs) are formed during oxidation. The qualitative composition of VOCs in walnut oil and quantitative prediction of the oxidation parameters (peroxide value [POV], acid value [AV], and p -anisidine value [ p -AnV]) by VOCs are investigated through SPME/GC-MS combined with partial least-squares (PLS) regression analysis. Eighteen VOCs including aldehydes, alcohols, and acids are detected by SPME/GC-MS. According to the comprehensive scores of principal component analysis (PCA), 2-octenal, hexanal, 2-heptenal, 1-octen-3-ol, hexanoic acid, and nonanal are the main products formed during oxidation. Then PLS regression is applied to developing quantitative prediction models of oxidation parameters (POV, AV, and p -AnV) by VOCs. The PLS prediction models have a good performance, with determination coefficients (R 2 p ) of 0.993–0.997 for the prediction sets of the three oxidation parameters. Practical Applications : The quantitative relationship between VOCs and oxidation parameters is developed in this study, which provided a new method for monitoring the quality of walnut oil. The SPME/GC-MS combined with PLSR is a feasible and potential method for simultaneous qualitative and quantitative analysis of oxidation process. This method is proven to have a precise predictive ability and provided a potential application in the quality assessment of other nut products. Volatile oxidation compounds (VOCs) are detected by SPME/GC-MS in oxidized walnut ( Carya cathayensis Sarg.) oil. Following this determination, partial least-squares regression (PLSR) is applied to developing quantitative prediction models of oxidation parameters by VOCs.

研究领域: 食品科学 · 分析化学 · 植物学
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ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY · 2021 · IF 6.291

Photochemical degradation of fragrance ingredient benzyl formate in water: Mechanism and toxicity assessment

Junji Wu,Yanpeng Gao,Yaxin Qin,Guiying Li,Taicheng An

Recently, fragrance ingredients have attracted increasing attention due to their imperceptible risks accompanying the comfortable feeling. To understand transformation mechanisms and toxicity evolution of benzyl formate (BF) in environment, its photochemical degradation in water was thoroughly studied herein. Results showed that 83.5% BF was degraded under ultraviolet (UV) irradiation for 30 min. Laser flash photolysis and quenching experiments demonstrated that triplet excited state ( 3 BF*), O 2 •− , and 1 O 2 were three main reactive species found during BF photodegradation. Eight degradation intermediates, including benzaldehyde, benzyl alcohol, o-cresol, bibenzyl, benzyl ether, 1,2-diphenylethanol, benzoic acid, and benzylhemiformal, were mainly formed as identified by LC-Q-TOF/MS and GC-MS analyses. Furthermore, the degradation mechanism was explained as the bond cleavage of 3 BF* and BF •+ , O 2 •− / 1 O 2 oxidation, e aq − reduction, and • OH addition reactions. Aquatic assessment suggests that except benzyl alcohol, benzoic acid, and benzylhemiformal, all the products were persistent and could result in increased aquatic toxicity compared to original BF. Consequently, these degradation products may cause more toxicity to organisms if they remain accumulated in water environment for a long time.

研究领域: 环境化学 · 毒理学 · 分析化学
✓ 已验证 DOI PubMed 高影响因子
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Results in Chemistry · 2025 · IF 4.2

Modified particles-stabilized pickering emulsion to improve the thermal stability of volatile oil: A Lingzhu pulvis case study

Zhichao Wang,Junbo Zou,Yajun Shi,Fei Luan,Dongyan Guo,Bingtao Zhai,Liang Feng,Qing Liu

Background Essential oils have significant pharmacological activities but poor stability, especially thermal stability, and they tend to decompose and lose their pharmacological activities. Based on the concept of “combination of medicine and adjuvant” introduces particle design technology and Pickering emulsion technology. Using Lingzhu pulvis, a traditional Chinese medicine preparation with volatile oil, as a model, we aim to enhance the stability of volatile oil from Acorus gramineus (VOAG). We modify the water-insoluble precipitate of the solid particles in Lingzhu pulvis, namely the water insoluble precipitate of Bombyx batryticatus - Arisaema cum Bile extract (WIP-BBACE), using particle design technology. The modified particles stabilize the VOAG-loaded oil-in-water Pickering emulsion. Results The contact angle of WIP-BBACE increased from 50.7° to 76.5°. The Pickering emulsion was optimally prepared with a stabilizer dosage of 8 mg/mL, oil-phase volume fraction of 55 %, emulsification speed of 14,000 rpm, and emulsification time of 2 min, yielding an average droplet size of 1606 nm and a zeta potential of −28.67 mV. Thermal stability studies indicated that, compared to untreated VOAG, the Pickering emulsion had lower MDA and POV levels after 1 and 3 h at 60 °C, showing significant protection of the VOAG. GC–MS analysis revealed that the composition of VOAG in the Pickering emulsion changed less after thermal treatment and remained closer to that of untreated VOAG. In artificial gastric and intestinal fluid environments, the cumulative release degrees of α-asarone were 1.36 and 1.49 times those of VOAG, and β-asarone were 1.27 and 1.35 times those of VOAG, respectively. Significance Particle design technology can precisely alter particle properties, making them suitable solid particles for Pickering emulsions. The Pickering emulsion prepared with modified WIP-BBACE can enhance the bioavailability, burst release capacity, and thermal stability of VOAG. This study provides a novel technological approach for stabilizing volatile oils in traditional Chinese medicine and offers theoretical support for the modernization of traditional Chinese medicine formulations.

研究领域: 药剂学 · 材料科学 · 食品科学 · 化学工程 · 中医学
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JOURNAL OF APPLIED POLYMER SCIENCE · 2021 ·Vol. 138 ·期 46 ·51364 · IF 3.125

Fabrication of phytic acid embellished kaolinite and its effect on the flame retardancy and thermal stability of ethylene vinyl acetate composites

Huimin Zhang,Dan Meng,Wenjia Wang,Hongfei Li,Xiaoyu Gu,Sheng Zhang,Jun Sun,Fei Xin,Zuodong Qin,Wufei Tang

A modified kaolinite by grafting with phytic acid (PA-g-Kaol) is fabricated, and it was introduced into ethylene vinyl acetate (EVA) with intumescent flame retardancy (IFR) together to improve the flame retardancy of EVA composites. The results show the limiting oxygen index value of EVA/ (18.0 wt% IFR)/ (2.0 wt% PA-g-Kaol) is 30.8%. Meanwhile, there is only one dripping produced in the vertical burning test. What's more, the flame-retardant mechanism is demonstrated by TG-IR, real-time-IR and GC–MS analysis. The results indicate that some pyrolytic products of IFR and PA-g-Kaol, like ammonia and phosphoric acid, catalyze the crosslinking of EVA and flame retardant, the resultant compact char protects the substrate from further burning.

CAS / MDL: 83-86-3
研究领域: 材料科学 · 聚合物化学 · 消防安全工程
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MOLECULES · 2022 ·Vol. 27 ·期 19 ·6754 · IF 4.927

Determination of Residual Diisocyanates and Related Diamines in Biodegradable Mulch Films Using N-Ethoxycarbonylation Derivatization and GC-MS

Kai Cai,Yechun Lin,Yunfei Ma,Zhixiao Yang,Lei Yu,Jie Zhang,Dongqing Xu,Rong Zeng,Weichang Gao

Diisocyanates are highly reactive compounds with two functional isocyanate groups. The exposure of diisocyanates is associated with severely adverse health effects, such as asthma, inflammation in the respiratory tract, and cancer. The hydrolysis product from diisocyanates to related diamines is also a potential carcinogen. Here, we developed an effective, accurate, and precise method for simultaneous determination of residual diisocyanates and related diamines in biodegradable mulch films, based onN-ethoxycarbonylation derivatization and gas chromatography-mass spectrometry. The method development included the optimization of ultrasonic hydrolysis and extraction, screening ofN-ethoxycarbonylation conditions with ethyl chloroformate, evaluation of the diamines degradation, and analysis of the fragmentation mechanisms. Under the optimum experimental conditions, good linearity was observed withR2> 0.999. The extraction recoveries were found in the range of 93.9–101.2% with repeatabilities and reproducibilities in 0.89–8.12% and 2.12–10.56%, respectively. The limits of detection ranged from 0.0025 to 0.057 µg/mL. The developed method was applied to commercial polybutylene adipate co-terephthalate (PBAT) biodegradable mulch film samples for analysis of the diverse residual diisocyanates and related diamine additives. The components varied greatly among the sample from different origin. Overall, this study provides a reliable method for assessing safety in biodegradable mulch films.Keywords:diisocyanates and related diamines;ultrasonic hydrolysis and extraction;N-ethoxycarbonylation;GC-MS;biodegradable mulch film

研究领域: 分析化学 · 环境科学 · 材料科学
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MICROCHIMICA ACTA · 2019 ·Vol. 186 ·期 3 ·1-9 · IF 5.479

Study on four metal organic frameworks as cleanup adsorbents for polycyclic aromatic hydrocarbons determined by GC-MS/MS

Fan Yu-Han,Mou Xiao-Xuan,Qin Shi-Bin,Li Xiao-Shui,Qi Shi-Hua

A new application of MOFs as adsorbents in the cleanup procedure of polycyclic aromatic hydrocarbons (PAHs) in soils was explored. Four MOFs, specifically MIL-101(Cr), MIL-125(Ti), MIL-100(Fe) and UiO-66(Zr), were synthesized and characterized. A screening study was carried out to select the best adsorbent for the purification of sixteen PAHs in complex soil extract. It is found that the nature of metal ion, pore size, surface area and surface charge affect the purification efficiencies of the various MOFs. MIL-101(Cr) was then selected because of its best purification efficiency. The effects of amount of adsorbent, cleanup solvent and cleanup time on cleanup efficiency were investigated. Under the optimum conditions, the matrix effect of the target analytes was reduced by more than 65%. The method was then combined with ultrasonic extraction and quantitation by gas chromatography with triple quadrupole mass spectrometric detection. The method allows for the determination of PAHs in soils with linear in the range of 5–5000 ng g −1 and with LODs between 50 and 420 pg g −1 . The method was applied to the analysis of (spiked) soil samples, and results compared well with the established EPA method. Schematic presentation of metal organic frameworks (MOF) as cleanup adsorbents for purifying polycyclic aromatic hydrocarbons in soil organic matter (SOM) and further determined by gas chromatography with triple quadrupole mass spectrometry detection (GC-MS/MS).

研究领域: 环境科学 · 分析化学
✓ 已验证 DOI PubMed 高影响因子
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FUEL · 2021 · IF 6.609

Synergistic effects for fast co-pyrolysis of strong-acid cation exchange resin and cellulose using Py-GC/MS

Jun Zhang,Chengyu Li,Jing Gu,Haoran Yuan,Yong Chen

This study aimed to investigate the co-pyrolysis characteristics of strong-acid cation exchange resin (Amberlyst-15, denoted as A15) and cellulose (CE), in which the existing synergistic interaction effects were uncovered. Crucial variables including pyrolytic temperature, A15-to-CE mass ratio and heating rate were taken into consideration. The levoglucosenone (LGO) production from CE and inorganic sulfur-containing species release from functional sulfonic acid groups of A15 were enhanced in a temperature range of below 400 °C. In this regard, the LGO yield achieved approximately 7 wt% at 300 °C with A15-to-CE mass ratio of 1:1. Relatively, elevating the temperature and heating rate accelerated the A15 self-decomposition and small molecule fragments restructuring to give much more monocyclic and polycyclic aromatics. Noticeably, organic sulfur-containing compounds also were produced in an unignorable amount of 8.2% under preset conditions of pyrolytic temperature of 700 °C and heating rate of 20,000 °C/s. The plausible pathway for the co-pyrolysis transformation of A15 and CE was also proposed on the basis of experimental results. The present work will provide a probable and feasible strategy for the high-value utilization of biomass and waste ion-exchange resins, particularly in the aspect of the generation of certain chemicals.

研究领域: 能源与燃料 · 环境科学 · 生物质转化
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JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS · 2013 · IF 2.947

Comparative analysis of two species of Asari Radix et Rhizoma by electronic nose, headspace GC–MS and chemometrics

Chen Li,Feng Xu,Chen Cao,Ming-Ying Shang,Cui-Ying Zhang,Jie Yu,Guang-Xue Liu,Xuan Wang,Shao-Qing Cai

Traditional Chinese medicines (TCM) can be identified by experts according to their odors. However, the identification of these medicines is subjective and requires long-term experience. In this paper, electronic nose, headspace gas chromatography–mass spectrometry (GC–MS) and chemometrics methods were applied to differentiate two species of Asari Radix et Rhizoma by their odors. The samples used were the dried roots and rhizomes of Asarum heterotropoides var. mandshuricum (AH) and Asarum sieboldii (AS). The electronic nose was used to determine the odors of the samples and enabled rapid differentiation of AH and AS when coupled with principal component analysis. Headspace GC–MS was utilized to reveal the differences between the volatile constituents of AH and AS. In all, 54 volatile constituents were identified, and 9 major constituents (eucalyptol, eucarvone, 3,5-dimethoxytoluene, 3,4,5-trimethoxytoluene, methyleugenol, 2,3,5-trimethoxytoluene, croweacin, pentadecane and asaricin) could be used as chemical markers to distinguish these two species. AH contained higher relative contents of eucarvone (1.79–16.76%), 3,5-dimethoxytoluene (6.64–26.52%), 3,4,5-trimethoxytoluene/methyleugenol (6.43–31.67%) and 2,3,5-trimethoxytoluene (1.64–6.66%), whereas AS had higher relative contents of eucalyptol (14.06–24.95%), croweacin (5.64–13.55%), pentadecane (8.44–20.82%) and asaricin (7.03–13.45%). Moreover, AH and AS could be distinguished according to the contents of either all 54 identified volatile constituents or only the 9 major constituents by employing cluster analysis. The proposed method is rapid, simple, eco-friendly and can successfully differentiate these two species of Asari Radix et Rhizoma by their odors.

研究领域: 中药鉴定 · 分析化学 · 天然药物化学 · 代谢组学 · 药用植物学
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BMC PLANT BIOLOGY · 2026 · IF 5.6

GC-MS-based metabolomics for the profiling of bioactive compounds in four Lamiaceae plants with multiple bioactive potentials

Yang Weizong,Sheng Tao,Zheng Yutao,Ma Yunwen,Cao Jiajie,Zhao Pan,Xin Ziwei

Lamiaceae aromatic plants are widely recognized for their diverse secondary metabolites and have promising antioxidant applications in pharmacology, medicine, food, cosmetology, and aromatherapy. This study systematically evaluated the volatile secondary metabolite compositions of essential oils (EOs) and hydrosols (HDs) from four Lamiaceae species— Lavandula angustifolia (La), Origanum vulgare (Ov), Mentha spicata (Ms), and Salvia sclarea (Ss), as well as antioxidant activities including DPPH, ABTS, FRAP, and ORAC, and tyrosinase inhibitory activity. A total of 205 volatile compounds were identified. Terpenoids dominated all EOs, while HDs were enriched in alcohols and hydrocarbons. Multivariate analyses, including principal component analysis (PCA), hierarchical cluster analysis (HCA), and orthogonal partial least square discriminant analysis (OPLS-DA), clearly separated EOs from HDs, confirming the extraction method as a key determinant. Antioxidant assays revealed that OvEO and OvHD consistently exhibited superior performance across DPPH, ABTS, FRAP, and ORAC assays. For tyrosinase inhibition, EOs were substantially more effective than HDs, with OvEO showing the strongest inhibition (82%), followed by LaEO (69.8%). Correlation analysis identified carvacrol, thymol, and γ-terpinene as key contributors to radical scavenging, while α-bourbonene, Germacrene D, and dihydrocarvone were associated with tyrosinase inhibitory activity. The broad-spectrum bioactivities of the studied Lamiaceae EOs and HDs suggest their potential as natural ingredients for further investigation in various industrial applications. Overall, these findings indicate that both EOs and HDs from Lamiaceae plants, particularly O. vulgare , warrant further exploration as potential whitening additives in cosmetic formulations or might be used as bleaching agents in food systems.

CAS / MDL: 9002-10-2
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Journal of Food Measurement and Characterization · 2026 · IF 3.6

Differentiation and characterization of volatile organic compounds from different parts of saffron based on HS-SPME-GC-MS

Zhao Xiaohan,Wang Liling,Yin Xianggang,Wu Linlin,Zheng Ying,Shao Qingsong,Zhou Yifeng,Huang Jun

Saffron ( Crocus sativus L. ) is a valuable perennial bulbous medicinal herb, often referred to as the “golden spice”. Although previous studies have investigated the non-volatile components and bioactive constituents in various parts of saffron, comprehensive profiles of its volatile organic compounds (VOCs) remained limited. This study employed headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) combined with cluster heatmaps, principal component analysis (PCA), and orthogonal partial least squares-discriminant analysis (OPLS-DA) to analyze and compare the VOCs in seven parts of Zhejiang-cultivated saffron, namely stigma (SS), petal (SP), pollen (SPO), filaments (SF), corms (SC), buds (SB), and leaves (SL). A total of 72 VOCs of saffron were identified, comprising 10 alcohols, 7 esters, 19 ketones, 7 aldehydes, 17 alkenes, and 12 other compounds. Among these, fatty acid methyl esters were the predominant VOC components in SC, whereas safranal or isophorone exhibited relatively higher abundances in the other six parts, which were also enriched in trimethylcyclohexane or cyclohexene derivatives. Cluster heatmaps and PCA grouped the seven saffron parts into three major clusters: SS, SPO and the remaining five parts. Furthermore, 15 significantly differential compounds were screened using the scatter loading plot (S-plot) of the OPLS-DA model combined with variable importance in the projection (VIP) values. Isophorone, 2,2,6-trimethylcyclohexane-1,4-dione (DOIP), and 2,6,6-trimethyl-1,3-cyclohexadiene-1-carbaldehyde (safranal) were identified as common key discriminant compounds across all comparisons, and while SS, SP, SF, SB and SL each contain unique marker compounds. These findings provide a scientific foundation for the authentication, quality assessment and comprehensive utilization of saffron resources.

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Toxicologie Analytique et Clinique · 2025 · IF 1.7

Detection and quantification of fluoxetine and its metabolite norfluoxetine in human hair and urine by GC-MS/MS

Jiajun Sun,Xiaolong Zhang,Mengchao Wang,Xiaoyu Zhou,Yuxuan Chen,Jinlei liu,Yinyin Dai,Kundi Zhao,Yaqin Sun,Jie Gu,Huimin Zhang,Shengnan Zhang,Amin Wurita,Koutaro Hasegawa

Purpose Fluoxetine is a clinically used antidepressant, due to its slimming effect, unscrupulous elements will add it to slimming products. The aim of this study was to establish an optimized derivatization method for fluoxetine and norfluoxetine to be analized by a gas chromatography-tandem mass spectrometry (GC-MS/MS) and apply it to real case. Methods Hair samples were washed and cut into approximately 2   mm, and 50   mg was added to the internal standard and hydrolyzed with 1% sodium hydroxide solution. Add 3   mL ethyl acetate, vortex and centrifuge; urine samples were taken as 1   mL and then added to the internal standard and 3   mL ethyl acetate, then submitted to vortex and centrifugation. The supernatant was evaporated to dryness under a nitrogen gas stream and then derivatized by adding 25   μL ethyl acetate and 25   μL HFBA at 70   °C for 45   minutes and later analyzed by GC-MS/MS. The derivatisation procedure for the remaining derivatisation reagents TFAA, FPPA, MSTFA and 99% BSTFA   +   1% TMCS was the same as above. Result Fluoxetine and norfluoxetine were analyzed by GC-MS/MS and the validation data were satisfactory. The derivatization reagent HFBA was the most effective for the modification of fluoxetine and norfluoxetine. The concentrations of fluoxetine in hair and urine extracts were 40.9   ng/mg and 10.8   ng/mL, respectively; the concentrations of norfluoxetine were 4.94   ng/mg and 7.57   ng/mL, respectively. Conclusion A method for the determination of fluoxetine and norfluoxetine in human hair and urine by GC-MS/MS was developed and applied to real cases. Furthermore, the chemical modification effects of five derivatization reagents on fluoxetine and norfluoxetine were compared, and the best effect was obtained by HFBA at 70   °C for 45   min.

CAS / MDL: 336-59-4 356-42-3
研究领域: 分析化学 · 毒理学 · 临床医学
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