MICROCHEMICAL JOURNAL
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2024
·
IF 4.9
Wenjun Rao,Xin Li,Linghua Ouyang,Shuilan Zhu,Shuai Hu,Linfeng Yuan,Jinying Zhou
Rapeseed oil is consumed worldwide, and its quality is closely related to the raw rapeseed material. In this work, the quality and flavor differences of rapeseed oil from twelve varieties with two growth periods were studied. The results showed that different varieties responded differently to changes in growth periods, with the GXY1 variety having the greatest combined effect. Shortening the growth period may reduce the moisture and protein content and increase the oil content of rapeseed. It may also enhance the oleic acid content and decrease the linoleic acid content. A total of 62 aroma compounds were identified by gas chromatography-ion migration spectrometry (GC-IMS), with aldehydes being the main flavor compounds. The flavor fingerprint of rapeseed oil derived from different varieties was effectively constructed. Seven key aroma compounds with relative odor activity value (ROAV) > 1 were identified, which significantly influenced the flavor of rapeseed oil. This work may provide new insights for selecting favorable rapeseed varieties for industrial production of high-quality rapeseed oil.
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TALANTA
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2024
·
IF 5.6
Kaili Yang,Li Xiao,Shishu Yang,Caixia Ji,Suling Feng,Shengrui Xu
A straightforward approach to fabricating robust and versatile solid-phase microextraction (SPME) fibers is crucial for the extensive research and application of this notable sample preparation technique. Herein, we proposed a strategy for preparation of oxidative polyacrylonitrile (O-PAN) and O-PAN/ZIF-67 nanofiber-based SPME coatings by wrapping an electrospinning membrane on the stainless-steel wire, following with thermal oxidation at 300 °C. The shrinkage of membrane during thermal treatment resulted in the nanofibers being securely affixed to the stainless-steel wire, thereby creating a robust nanofiber-based SPME fiber. Furthermore, the characterizations results indicated that the thermal oxidation significantly enhanced the generation of oxygen-/nitrogen-containing groups within the nanofibers, which were conducive to the adsorption for the analytes. Given the exceptional properties, the proposed O-PAN/ZIF-67 coating was applied to extract and analyze polychlorinated biphenyls (PCBs) pollutants coupled with GC-MS, and exhibited superior extraction performances. The proposed analytical method presented a wide linear range spanning concentrations from 0.5 to 2500 ng L −1 , with a low detection limit ranging between 0.029 and 0.093 ng L −1 . Additionally, it demonstrated good precision, as evidenced by a relative standard deviation of 4.5 %–8.1 %, and was effectively utilized for the analysis of real water samples. This study introduced a novel, simple, and versatile methodology for the fabrication of nanofiber-based SPME coatings, offering a significant advancement in the field.
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Food Chemistry-X
·
2024
·
IF 6.5
Dai-xin Yu,Cheng Qu,Jia-yi Xu,Jia-yu Lu,Di-di Wu,Qi-nan Wu
Perillae Folium (PF) is a well-known food and herb containing different chemotypes, which affect its quality. Herein, a method was proposed to classify and quantify PF chemotypes using gas chromatography–mass spectrometry (GC–MS) and Fourier transform-near infrared spectroscopy (FT-NIR). GC–MS results revealed that PF contains several chemotypes, including perilla ketone (PK) type, α -asarone (PP-as) type, and dillapiole (PP-dm) type, with the PK type being the predominant chemotype. Based on FT-NIR data, different chemotypes were accurately classified. The random forest algorithm achieved >90 % accuracy in chemotype classification. Furthermore, the main components of perilla ketone and isoegomaketone in PF were successfully quantified using partial least squares regression models, with prediction to deviation values of 3.76 and 2.59, respectively. This method provides valuable insights and references for the quality supervision of PF and other foods.
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Food Bioscience
·
2025
·
IF 5.9
Xiaoqian Liu,Fang Yuan,Bei Zhou,Wen Huang,Zhinan Mei,Salam A. Ibrahim,Ying Liu,Xi Feng
Gastrodia elata Blume is a nutritious ingredient with high edible value. However, its distinctive odor, "horse urine-like off-odor", has limited its applications. The potential unpleasant odorants presenting a horse urine-like off-odor in G . elata was investigated by GC-MS-O. Two G. elata samples, one cultivated in Yichang (YC, with horse urine-like off-odor) and the other one cultivated in Yingshan (YS, without off-odor), were used for chemical analysis and sensory evaluation. The identification of compounds responsible for the odor differences between YC and YS provided the basis for determining key odorants that contribute to horse urine-like off-odor. In the GC-O analysis, 37 aroma compounds were identified in YC while 32 in YS. Aroma recombination and omission tests proved that ten compounds (including pentanal, benzeneacetic acid, benzaldehyde, 2,3-butanedione, acetoin, acetic acid, hexanoic acid, p-cresol, m-cresol, and 2-methoxy-4-vinylphenol) were the main contributors to the horse urine-like off-odor. The pathways of off-odor formation in G . elata were elucidated. Our results provide insights into the formation of horse urine-like off-odor in G . elata .
研究领域:
食品化学
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感官科学
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挥发性有机化合物
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植物学
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香气分析
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FOOD CHEMISTRY
·
2024
·
IF 8.5
Yilin Li,Houyin Wang,Guirong Liu,Bolin Shi,Baoqing Zhu,Lipeng Gao,Kui Zhong,Yongjiu Zhang,Lei Zhao,Ruotong Li,Bingqi Shan,Chunguang Wang,Sisi Wang
Consumer partiality for food products is related to purchase and consumption behavior, and are influenced by sensory preferences. The sensory and chemical drivers behind consumer preference in the infant formula (IF) were analyzed. A total of 31 aroma-active compounds were identified, playing an important role in the production of off-flavors (especially fishy). Combined with the correlation analysis, the key aroma substances affecting the sensory attributes of IF were initially identified. A21, A22, B9 represented the key substances responsible for producing milky and creamy, while A2, A5, A11, A12, B5, C15, H5 primarily produced fishy. In addition, the two sensory attributes namely milky and creamy, and the T-sweet were more strongly correlated with consumer preference. Therefore, it can be concluded that consumers are more interested in the main flavor of the product than the off-flavor. These findings will inform the quality control of IF and the maintenance of sensory quality .
研究领域:
食品科学
·
感官分析
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JOURNAL OF SEPARATION SCIENCE
·
2018
·Vol. 41
·期 8
·1812-1820
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IF 2.415
Qianjun Liu,Di Chen,Jiyuan Wu,Guangcai Yin,Qintie Lin,Min Zhang,Huawen Hu
A quick, easy, cheap, effective, rugged, and safe procedure was designed to extract pesticide residues from fruits and vegetables with a high percentage of water. It has not been used extensively for the extraction of phthalate esters from sediments, soils, and sludges. In this work, this procedure was combined with gas chromatography with mass spectrometry to determine 16 selected phthalate esters in soil. The extraction efficiency of the samples was improved by ultrasonic extraction and dissolution of the soil samples in ultra-pure water, which promoted the dispersion of the samples. Furthermore, we have simplified the extraction step and reduced the risk of organic solvent contamination by minimizing the use of organic solvents. Different extraction solvents and clean-up adsorbents were compared to optimize the procedure. Dichloromethane/ n -hexane (1:1, v/v) and n -hexane/acetone (1:1, v/v) were selected as the extractants from the six extraction solvents tested. C18/primary secondary amine (1:1, m/m) was selected as the sorbent from the five clean-up adsorbents tested. The recoveries from the spiked soils ranged from 70.00 to 117.90% with relative standard deviation values of 0.67–4.62%. The proposed approach was satisfactorily applied for the determination of phthalate esters in 12 contaminated soil samples.
研究领域:
环境科学
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分析化学
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JOURNAL OF CHROMATOGRAPHY A
·
2026
·
IF 4
Wenhui Lu,Lingshuai Kong,Liangliang Zhang,Junchao Ma,Yinghua Qi,Mingyuan Lei,Xingzhu Li
GC-IMS fingerprints characterize dynamic chemical trajectories of paper aging. • CatBoost outperform for paper aging stage classification and chronological regression. • SHAP based interpretability identifies robust aging indicators and stage related chemical contributions. • An end-to-end platform enables automated interpretable chronological prediction with external validation. The determination of paper aging is crucial for forensic document examination, enabling the identification of temporal origin in forgery or fraud cases. Paper aging is difficult to distinguish due to the high compositional complexity, intricate temporal evolution mechanisms, and challenges in tracing diagnostic markers, limiting reliable chronological authentication. Herein, an interpretable generative end-to-end machine learning platform integrating gas chromatography-ion mobility spectrometry (GC-IMS) with machine learning was established for prediction of the temporal origin of forensic paper aging. Sixty-three differential volatiles were identified in paper materials via GC-IMS analysis. Chronological classification and regression machine learning models were constructed based the volatile fingerprints from papers aged 1 to 35 years. The CatBoost model achieved the best overall performance in both age-class identification and year prediction based on characteristic volatile profiles. SHAP (SHapley Additive exPlanations) model identified key markers as the most influential predictors, such as 3‑hydroxy-2-butanone-D, Hydroxyacetone, Cyclopentanone, and Isomenthone, enabling paper samples specific attribution of prediction outcomes. An end-to-end chronological prediction software tool was developed to automate data import, age prediction, and interpretation result generation, thereby improving its practicality and accessibility for forensic applications. Overall, this study provides a deployable analytical framework for interpretable chronological prediction of forensic paper aging and is expected to generate reliable results for judicial authentication.
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FOOD CHEMISTRY
·
2026
·
IF 10.4
Gangjun Guo,Xiuhua Lan,Wenting Xu,Fujun Miao,Jiarong Fu,Shangxuan Ma,Yuanmiao Wei,Xinghao Tu,Xiyong He
FMN showed superior ABTS scavenging and retained primary metabolites. • DMN boosted antioxidants via phenolic acids, flavonoids, and glutathione metabolites. • BMN severely compromised bile acid binding capacity, dropping from 76.39% to 50.62%. • BMN transformed green to nutty aromas via ketones, pyrazines, and low-threshold aldehydes. • Correlation network linked metabolites to antioxidant activity, revealing mechanisms. Different processing stages influence the color, flavor, and antioxidant activities of macadamia kernels. However, the biochemical mechanisms that occur during processing are not well known. This study integrated widely targeted metabolomics (UPLC-MS/MS) with GC-IMS to systematically characterize non-volatile and volatile compounds in macadamia kernels across key three sample groups: fresh kernels (FMN), low-temperature-dried kernels (DMN), and roasted kernels (BMN). A total of 622 non-volatile metabolites and 52 volatile compounds were identified. Low-temperature drying promoted the accumulation of phenolic acids and flavonoids, enhancing antioxidant capacity. Roasting degraded heat-sensitive nutrients but generated flavor compounds via Maillard reaction and lipid oxidation, shifting aroma from green to nutty notes. Nutritional assessment confirmed that roasting significantly reduced antioxidant activities and bile acid binding capacity. Pearson correlation analysis verified the key metabolite–antioxidant relationships. These findings provide critical insights into metabolic dynamics during nut processing and establish a scientific basis for optimizing thermal processing strategies. Download: Download high-res image (200KB) Download: Download full-size image
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SCIENTIA HORTICULTURAE
·
2026
·
IF 4.6
Zhijun Li,Chaoyi Tan,Qinghe Chang,Dianju Dong,Yuan Liao,Weimin Fang,Sumei Chen,Zhenxing Wang,Fadi Chen,Haibin Wang
This study examined the intergeneric chemodiversity and bioactivities of essential oils (EOs) from 50 accessions of four Anthemideae genera ( Chrysanthemum, Opisthopappus, Ajania , and Crossostephium ). Hydrodistilled EOs from 25 representative accessions were predominantly terpenoids. Multivariate analyses—principal component analysis (PCA) and orthogonal partial least-squares discriminant analysis (OPLS-DA)—clearly discriminated the four genera and revealed a correspondence between chemical profiles and original geographic provenance. This finding suggests that essential oil chemotypes in Anthemideae largely reflect genetically fixed chemotypic differentiation rather than plastic responses to local environments. Characteristic marker compounds were identified for each genus, including caryophyllene oxide in Opisthopappus and 1,8-cineole with camphene in Ajania and Crossostephium . Bioactivity assays revealed significant intergeneric variation in antioxidant and antibacterial activities. Chemometric analysis linked these activities to specific compounds: antioxidant capacity was associated with myrcene, eugenol, and γ-elemene, while antibacterial effects correlated with guaiol, spathulenol, and bisabolol. Scanning electron microscopy (SEM) confirmed that the antibacterial mechanism involves concentration-dependent bacterial membrane disruption. Collectively, this work provides a chemotaxonomic framework for Anthemideae, elucidates key structure-activity relationships, and offers valuable insights for germplasm screening and natural product development.
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ACS Omega
·
2026
·
IF 5.2
Liwei Zhao,Jianlong Ma,Fengxia Hao,Xuebin Li,Qingqi Feng
As a traditional Chinese medicine, bitter almonds contain amygdalin, which can be hydrolyzed by β-glucosidase to release highly toxic hydrogen cyanide. There are safety hazards in clinical use, and high-temperature pretreatment is required for use. This study is based on the differences in β-GC activity of bitter almonds treated with different pretreatment methods. SPME-GC-MS and UPLC-MS/MS combined techniques were used to analyze the metabolic profile differences before and after processing from both volatile and nonvolatile dimensions. A total of 30 compounds were identified through volatile component analysis, among which terpenoids such as d-limonene and linalool were significantly upregulated during steaming, while benzyl alcohol was significantly downregulated. A total of 199 metabolites were identified through nonvolatile component analysis, and 80 significantly different metabolites were screened. Among them, the number of downregulated substances in steaming (45) far exceeded that in boiling (19) and frying (23), showing a clear trend of substance degradation. Of particular importance is the significant degradation of the cyanide alkaloid prunasin during the processing, resulting in the formation of volatile products such as benzaldehyde and hydrogen cyanide, which confirms the detoxification mechanism of processing at the molecular level. KEGG pathway enrichment analysis revealed that differential metabolites mainly involve 56 pathways such as α linolenic acid metabolism and purine metabolism, constructing a complex metabolic network during the processing.
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PROGRESS IN REACTION KINETICS AND MECHANISM
·
2026
·Vol. 51
·期 1
·
IF 13.8
Donghua Xu,Haoyu Xiao,Shengwei Feng,Yingquan Chen,Xianhua Wang,Hanping Chen,Haiping Yang
A limited understanding of the pyrolysis mechanisms hinders the efficient thermochemical conversion and recovery of nylon waste. This study investigates the pyrolysis behavior, volatile evolution, and backbone degradation mechanisms of nylon 6/6 by integrating thermogravimetry-Fourier transform infrared spectroscopy-gas chromatography/mass spectrometry (TG-FTIR-GC/MS) and density functional theory (DFT) calculations. According to TG analysis, nylon 6/6 undergoes pyrolysis mainly in the range of 390–515 °C, with a mass loss of 95.86 wt%, and exhibits the most intense degradation at approximately 480 °C. Kinetic analysis using the Coats-Redfern integral and Achar differential methods indicates that nylon 6/6 pyrolysis follows the first-order reaction model with an apparent activation energy of 278 kJ/mol. Online FTIR and offline GC/MS identify the characteristic gaseous products, including CO2, NH3, 1-amino-5-hexene (13.54%), and cyclopentanone (79.64%). Furthermore, DFT calculations elucidate the electrostatic potential (ESP) distribution, Fukui function indices, and bond dissociation energies (BDEs) of the nylon 6/6 model molecule. Results demonstrate that the nucleophilic attack of the terminal amino group and the free radical attack of H· facilitate the cleavage of the amide structure. The generated hexamethylenediamine and adipic acid segments subsequently undergo deamination and cyclization reactions to form 1-amino-5-hexene and cyclopentanone, respectively. By elucidating the backbone degradation mechanisms and product formation pathways during nylon 6/6 pyrolysis, the multi-scale study provides a theoretical basis for the recovery of high-value fuels and chemicals from nylon waste.
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MICROCHEMICAL JOURNAL
·
2026
·
IF 5.2
Jia Gao,Yifeng Lin,Lan Zhang
Microwave-assisted in situ covalent bonding enables rapid ZIF-90 SPME coating. • Covalent bonding enhanced coating adhesion stability and thermal resistance. • ZIF-90 based SPME-GC–MS achieves rapid, sensitive multi-pesticide residue detection. In this study, a novel microwave-assisted in situ covalent bonding strategy was developed for the rapid fabrication of zeolitic imidazolate framework-90 (ZIF-90) coated solid-phase microextraction (SPME) fibers. Coupled with gas chromatography–mass spectrometry (GC–MS), the prepared fibers were applied for the determination of multi-pesticide residues in vegetables. Under optimized extraction and desorption conditions, the ZIF-90 coated fiber showed satisfactory linearity for 14 pesticide residues in the range of 0.01–10 μg/L, with correlation coefficients ( R 2 ) of 0.9925–0.9999 and limits of detection (LODs) of 0.0026–0.0779 μg/L. The intra-day and inter-day relative standard deviations (RSDs) for a single fiber were ≤ 7.8% and ≤ 8.9%, respectively, and fiber-to-fiber RSDs ranged from 1.5% to 9.4% ( n = 6). The method was successfully applied to cucumber and water spinach matrices, with recoveries of 81.1%–118.6%. These results demonstrate that the ZIF-90 composite exhibited outstanding adhesion stability, thermal tolerance (up to 500 °C), and excellent reusability (>70 cycles), which is a promising candidate for the trace analysis of multi-pesticide residues in complex food matrices. Download: Download high-res image (200KB) Download: Download full-size image
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危险品化学品经营许可证（带存储）