FUEL PROCESSING TECHNOLOGY
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2023
·
IF 7.5
Yu Chen,Zemin Zhao,Ze Li,Jieying Jing,Wenying Li
Hydrogenation saturation of phenanthrene was an effective method to acquire high energy density fuels. It is essential to design highly active and stable hydrogenation saturated catalyst to realize the above reaction. Herein, series of Ni-Co/NiAlOx catalysts were synthesized by reducing at different temperatures. Activity evaluation showed that the catalysts reduced at 560 °C (Cat-560) possessed a phenanthrene conversion amount of 8.0 mmol·g -1 active component·h −1 and 98% perhydrophenanthrene selectivity after running 6 h under 300 °C, 5 MPa. Furthermore, it was found that Cat-560 presented superior specific activity (4.3 mmol·kg −1 ·s −1 ) and TOF (41.1 × 10 −3 s −1 ) for symmetric octahydrophenanthrene hydrogenation (the rate determining reaction), and its specific activity was 3 times as high as that of the catalysts reduced at 520 °C The excellent hydrogenation performance of Cat-560 could be attributed to its special geometric and electronic structure. Characterization indicated that the Ni 2+ in Ni-Co/NiAlO X catalyst was mainly located in the nickel aluminum spinel octahedral sites, which was beneficial to the reduction of Ni and the formation of smaller Ni particles. Moreover, it was explored that the Ni d charge density of Cat-560 catalyst was −0.12 e, which was suitable for the adsorption and activation of phenanthrene and symmetric octahydrophenanthrene.
研究领域:
催化
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化学工程
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材料科学
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DOI
高影响因子
COMPUTERS IN BIOLOGY AND MEDICINE
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2024
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IF 7
Mengling Wang,Yongkang Wang,Lin He,Ju Huang,Yanying Tan,Wen Zhang,Zhinan Mei,Hui Xiong
Background Chrysanthemi Flos as a medicine food homology species is widely used in the prevention and treatment of diseases, whereas comprehensive research of its active compounds related to multi-pharmacological effects remains limited. This study aimed to systematically explore the active compounds through artificial intelligence-based target prediction and activity evaluation. Methods The information on compounds in Chrysanthemi Flos was obtained from six cultivars containing Gongju, Chuju, Huaiju, Boju, Hangbaiju, and Fubaiju, using UPLC-Q-TOF/MS. The main differential metabolites in six cultivars were also screened through the PLS-DA model. Then the potential targets of differential compounds were predicted via the DrugBAN model. Enrichment and topological analysis of compound-target networks were performed to identify key pharmaceutical compounds. Subsequently, the pharmacological effects of predictively active compounds were confirmed in vitro . Based on the active compounds, the pharmacological activities of Chrysanthemi Flos from the six origins were also investigated and compared for the further evaluation of medicinal quality. Results A total of 155 secondary metabolites were obtained from Chrysanthemi Flos . Among them, 26 differential components were screened, and 9 key pharmacological compounds with 1141 targets were identified. Enrichment analysis indicated the main pharmacological effects of Chrysanthemi Flos related to inflammation, oxidative stress, and lipid metabolism. In addition, 9 key pharmaceutical compounds were evaluated in vitro experiments, indicating the significant therapeutic effect in regulating inflammation, oxidative stress, and lipid metabolism. Conclusion This study successfully identified 9 key pharmaceutical compounds in Chrysanthemi Flos and predicted the pharmacodynamic advantages of six origins. The findings would provide improved guidance for the discovery of active constituents and the assessment of pharmacodynamic advantages of different geographical origins.
研究领域:
药理学
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药物化学
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人工智能
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代谢组学
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DOI
PubMed
高影响因子
RSC Advances
·
2017
·Vol. 7
·期 6
·3443-3449
·
IF 3.108
Ying Duan,Min Zheng,Dongmi Li,Dongsheng Deng,Cuicui Wu,Yanliang Yang
The Pd/SBA-15 catalyst was synthesised through the reduction of PdCl2 by the surface-bonded vinyl group on vinyl-functionalized SBA-15, which was prepared via co-polymerization. XRD and XPS characterization confirmed the successful reduction of Pd(II) to Pd(0). Pd/SBA-15 showed a narrow palladium particle-size distribution of about 5–6 nm in the TEM image. The Pd/SBA-15 catalyst was effective for the hydrogenation of aromatic nitro compounds with zero-order kinetics, and the TOF for the hydrogenation of nitrobenzene was 1124 h−1 at 313 K and 1 atm H2. A steric effect was observed for the substituted nitroarenes.
研究领域:
催化化学
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材料科学
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DOI
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 24
·4548
·
IF 3.06
Da Qing Yu,Xiao Jing Han,Ting Yu Shan,Rui Xu,Jin Hu,Wang Xing Cheng,Liang Ping Zha,Hua Sheng Peng
The accumulation of chemical constituents of some medicinal plants, such asPaeonia ostiiT. Hong et J. X. Zhang,Houpoëa officinalis(Rehder and E. H. Wilson) N. H. Xia and C. Y. Wu. andAtractylodes lancea(Thunb.) DC, can precipitate on the surface and form frosts after natural or artificial intervention. The characteristics of these three medicinal plants and their frosts were analyzed by light microscope, polarizing microscope, stereomicroscope, and metalloscope. The results of ordinary Raman ofP. ostiiandH. officinalisshowed that the frosts ofP. ostiimatched paeonol, while that ofH. officinalismatched magnolol and honokiol. InP. ostiiand its frost, 19 peaks were identified by UPLC-Q/TOF-MS, and the main component was paeonol. Eleven components were identified inH. officinalisand its frosts, and the main components were magnolol and honokiol.A. lanceaand its frosts were analyzed by gas chromatography-mass spectrometry (GC-MS), 21 were identified, and its main components were hinesol and β-eudesmol. These three medicinal plants accumulate compounds and precipitate frosts on the surface. The results show that the components of the frosts provide a basis for quality evaluation and research on similar medicinal plants, and reveals the scientific connotation of “taking the medicinal materials’ precipitated frosts as the best” ofP. ostii,H. officinalis, andA. lancea, to some extent.Keywords:Atractylodes lancea;chemical constituents;Houpoëa officinalis;Frosts;Paeonia ostii;UPLC-Q/TOF-MS;UPLC-Q Orbitrap;GC-MS
研究领域:
生药学
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分析化学
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药用植物研究
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显微镜技术
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DOI
PubMed
高影响因子
ANALYTICAL CHEMISTRY
·
2019
·
IF 6.35
Kun Hu,Yuanxia Lv,Fanggui Ye,Tao Chen,Shulin Zhao
Design and synthesis of a novel matrix that serves as highly selective adsorption material are significant for the matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) analysis of small molecules in complicated biosamples. In this work, we presented a facile one-pot strategy for the synthesis of boric-acid-functionalized covalent organic frameworks (B-COFs) by using 2,4,6-trihydroxy-1,3,5-benzenetrialdehyde, benzidine, and 4-aminophenyl-boronic acid as ligands. Compared with bare COFs, the B-COFs have similar crystallinity, specific surface, and well-developed pore structure. The surface area and average pore size of B-COFs were 238.0 m2/g and 1.2 nm, respectively. The resulting material was used as an adsorbent for selective enrichment of cis-diol-containing compounds based on an affinity reaction between phenylboronic acid and cis-diol. Using luteolin, riboflavin, and pyrocatechol as model analytes, the enrichment ability of B-COFs as a matrix was examined by MALDI-TOF MS assay, and its high selectivity against target analytes was obtained in the presence of 100 times more anti-nonspecific compounds than that even in the complicated biosample. The limits of detection for luteolin, riboflavin, and pyrocatechol were as low as fg/mL with B-COF enrichment. The B-COFs were further employed and validated for specific enrichment and direct detection of target analytes with complex samples such as human serum, milk, and Capsicum samples. Large surface area, numerous boric-acid active sites, and super stability make B-COFs with high enrichment capacity, high selectivity and sensitivity, satisfying reproducibility, and excellent applicability in MALDI-TOF MS assays.
研究领域:
分析化学
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生物医学
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DOI
PubMed
高影响因子
INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS
·
2026
·
IF 4.6
Rongrong Dong,Yifei Wang,Lei Song,Jiayin Wang,Chun Yang,Xufeng Ji,Qi Zhou,Hao Wang,Xinhua Guo,Jiancheng Xu
Background Carbapenem-resistant Escherichia coli (CREC) producing New Delhi metallo-beta-lactamase (NDM) poses a substantial threat to global public health. Prompt detection of CREC is essential for effective patient management and to curb the spread of resistance. Objective This study aims to establish a rapid and reliable detection method for NDM-producing CREC using matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF MS) in conjunction with machine learning (ML) techniques. Methods Clinical isolates of E. coli were collected from the First Hospital of Jilin University’s clinical laboratory from August 2018 to December 2022. PCR was employed to detect 23 prevalent resistance genes in the isolates. Protein profiles were analyzed by MALDI-TOF MS with a cooperative matrix consisting of (E)-propyl α-cyano-4-hydroxylcinnamylate (CHCA-C3) and α-cyano-4-hydroxycinnamic acid (CHCA). By comparative analysis of nine ML algorithms, the optimal Random Forest (RF) algorithm was identified and used to find the NDM specific ion peaks. Furthermore, the NDM gene was cloned into the standard E. coli strain ATCC 25922 to verify the reliability of these specific peaks. Results A total of 154 E. coli strains were categorized into three groups: 45 CREC strains, 58 extended-spectrum beta-lactamase (ESBL)-producing strains, and 51 non-CREC, non-ESBL strains. PCR amplification identified 12 resistance genes. The established ML model with RF algorithm exhibits excellent discriminative ability, achieving an AUC of 0.993 and an AP of 0.997. Four specific peaks ( m/z 5132, m/z 5209, m/z 6350, and m/z 6371) of NDM were identified using the cooperative matrix. In contrast, the traditional CHCA matrix revealed no specific peaks. Furthermore, the specific peaks at m/z 5132 and m/z 5209 were detected in the MALDI-TOF MS spectra of the recombinant E. coli strain ATCC 25922-PZY01/NDM, which directly correlated with the expression of the NDM gene. Conclusion The integration of MALDI-TOF MS with ML techniques, facilitated by the cooperative matrix approach, has enabled the swift and precise identification of NDM-producing CREC. This advancement significantly enhances the effectiveness of clinical management and the control of hospital-acquired infections.
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PubMed
高影响因子
Food Chemistry-X
·
2026
·
IF 9.2
Guili Huang,Yu Shi,Xinyao Quan,Qianshuo Shao,Su Yan,Siyao Sui,Jiajia Ma,Jiayu Qian,Weiming Chai,Yuning Wang
Volatile Organic Compounds (VOCs) are critical determinants of loquat flavor quality and cultivar differentiation, but comprehensive characterization and rapid detection remain challenging. This study aimed to establish a robust approach for discriminating three loquat cultivars and evaluating their flavor quality by integrating electronic nose (E-nose) technology and Comprehensive Two-Dimensional Gas Chromatography–Time-of-Flight Mass Spectrometry (GC × GC-TOF-MS). GC × GC-TOF-MS was used for VOC profiling, while E-nose was applied for rapid fragrance characterization, with orthogonal partial least squares-discriminant analysis (OPLS-DA) and correlation analysis performed to identify discriminatory compounds and sensor-VOC relationships. GC × GC-TOF-MS identified over 2000 volatile compounds across three loquat cultivars. OPLS-DA further screened 22 discriminatory VOCs with variable importance in projection (VIP) values >1, which contributed to aroma hierarchy shifts among cultivars. E-nose sensors W1W and W1S showed high sensitivity to floral-scent-related VOCs, serving as key factors for distinguishing fragrance quality. Notably, E-nose detection results exhibited good consistency with GC × GC-TOF-MS data, and W1W/W1S sensors were significantly positively correlated with key VOCs. These findings demonstrate that the integration of E-nose and GC × GC-TOF-MS offers complementary advantages for comprehensive VOC characterization and cultivar discrimination. The established approach provides a scientific basis for optimizing loquat quality standards by incorporating VOC-driven biochemical authenticity and a potential efficient method for rapid, non-destructive assessment of postharvest flavor quality in loquat cultivars. These results facilitate quality control and cultivar authentication in the fruit industry.
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PubMed
高影响因子
LWT-FOOD SCIENCE AND TECHNOLOGY
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2026
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IF 7.1
Qingqing Xu,Qian Zou,Lei Zheng,Dongming Lan,Menglei Yan,Weifei Wang,Yonghua Wang
A rapid, reduced-error sn -2 fatty acid determination method is vital. • A separation-free method for sn -2 fatty acid composition was built. • Validation for new method was done by comparison with conventional method. Positional distribution of fatty acids determines the nutritional value of edible oils, and can be reflected by the sn -2 fatty acid composition. Traditional determination methods generally involve three steps: hydrolysis, separation, and gas chromatography analysis. The separation process is complex and consumes large amounts of organic solvents. To address this issue, we developed a separation-free method. In this approach, triacylglycerol oils were first hydrolyzed by a sn -1,3 regioselective lipase, which retains the first step of the traditional method. The fatty acids originally esterified at the sn -2 position are retained and form 2-monoacylglycerol, and the 2-monoacylglycerol composition has conventionally been considered as the sn -2 fatty acid composition. However, we also took into account that the majority of 1-monoacylglycerol in the hydrolysate actually originate from acyl migration of 2-monoacylglycerol. We propose that the fatty acid composition of monoacylglycerols in the hydrolysate directly represents the sn -2 fatty acid composition. A UPLC-Q-TOF-MS-based method for directly determining the composition of monoacylglycerols was developed, with mass spectrometry parameters and formic acid concentration in the mobile phase optimized, followed by method validation. Finally, the new method was applied to various triacylglycerol oils and compared with the traditional method to confirm its validity.
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高影响因子
EUROPEAN JOURNAL OF LIPID SCIENCE AND TECHNOLOGY
·
2026
·Vol. 128
·期 9
·e70142
·
IF 2.4
Yunping Yao,Zehui Zhang,Bingxin Li,Changmo Li
Accurate qualitative and quantitative determination of free radicals during lipid oxidation, which is the core process of edible oil quality deterioration and essentially a free radical chain reaction, is of crucial importance. To overcome this problem, we developed and validated an analytical method for the specific characterization of key radicals in lipid oxidation. These radicals (R•, RO•, and ROO•) were trapped using N-tert -butyl-α-phenylnitrone under iron-mediated conditions, leading to the formation of stable adducts that were subsequently analyzed by LC–MS/MS–IT–TOF. This method offers good sensitivity with low limits of detection (0.06–0.15 µM) and limits of quantification (0.20–0.50 µM). Density functional theory calculations further confirm that the reaction proceeds readily and yields thermodynamically stable products. When applied to the methyl linoleate oxidation system, the method demonstrated that methyl linoleate alkyl radical (L•) predominated during oxidation, with its concentration peaking at 3.74 × 10 −2 mM (accounting for up to 70% of radicals) at 4 h followed by a decline due to chain termination reactions, whereas methyl linoleate peroxyl radicals (LOO•) concentration stabilized as oxidation progressed (1.46 × 10 −2 mM, 27% of radicals), and methyl linoleate alkoxyl radicals (LO•) remained at a consistently low concentration (1.58 × 10 −3 mM) owing to its preferential conversion via the β-scission pathway. These results were consistent with electron spin resonance (ESR) data, thereby validating the method's reliability. Consequently, this method enables the precise monitoring of lipid oxidation processes, serving as a valuable tool for assessing antioxidant efficacy in lipid science. Practical Applications : We present an analytical method integrating N-tert -butyl-α-phenylnitrone (PBN)-based spin trapping with LC–MS/MS–IT–TOF for direct tracking of key lipid radicals (L•, LO•, and LOO•) throughout the lipid oxidation process. This method addresses a long-standing technical gap in lipid oxidation research, providing a robust, practical tool for both high-throughput screening of high-efficacy antioxidants and rational design of stable lipid-containing food formulations. By bridging fundamental analysis and product development, our technique has clear real-world implications for extending the shelf life of lipid-based foods, offering significant value to food chemistry research while delivering substantial economic and sustainability benefits to the global food industry.
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高影响因子
JOURNAL OF SEPARATION SCIENCE
·
2026
·Vol. 49
·期 6
·e70464
·
IF 3.6
Jiajie Wang,Jiong Chen,Xiaoyu Ju,Fendi Liu,Weili Yu,Lingling Huang,Jiexin Qiu,Shan Jia,Chunying Wang,Congkun Xiang,Qian Sun
Viscum coloratum (Kom.) Nakai, a widely distributed hemiparasitic medicinal plant in Asia, exhibits host-influenced metabolic traits that remain inadequately characterized. To further investigate this issue, an untargeted metabolomics approach was employed to comprehensively delineate host-dependent metabolic variation. Ultrahigh-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC–Q-TOF-MS/MS), a powerful analytical platform for untargeted metabolomics, was used to examine samples collected from two host species in Hubei Province, China. Differential metabolites were screened through multivariate chemometric analysis and characterized using an integrated annotation strategy to ensure systematic and reliable identification. Sixty-eight differential constituents were annotated and mainly assigned to phenylpropanoids, polyketides, lipids and lipid-like compounds, and organic acids and derivatives. These classes represented the major metabolic groups associated with host-dependent variation among the samples analyzed in this study. Furthermore, an exploratory 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assay revealed significant differences in antioxidant capacity between the two groups, suggesting that host plants may influence the pharmacologically relevant properties of V. coloratum . These findings highlight the importance of considering host factors in its quality control, provide a comprehensive framework for differential metabolite identification, and enhance the understanding of the metabolic characteristics of V. coloratum .
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PubMed
高影响因子
ANALYST
·
2026
·
IF 3.6
Shengjun Che,Chen Liang,Min Yan,Xiaoru Zhang,Wenfeng Zheng
This study employed a reverse engineering approach to evaluate and estimate the key excipients in the Reference Listed Drug (RLD), thereby supporting the development of cost-effective generic pharmaceutical products. By combining Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometer (LC-Q-TOF) with high-performance liquid chromatography–evaporative light scattering detection (HPLC–ELSD), both qualitative and quantitative analysis of tyloxapol in the formulation was achieved. Mass spectrometry analysis showed that the tyloxapol reference standard, tobramycin eye drops, and excipient tyloxapol 03 exhibited essentially consistent retention times,charge states, m/z ratios, and molecular weight distributions. The spectral characteristics of excipient tyloxapol 01 and excipient tyloxapol 02 were essentially consistent, as reflected in their retention times and three sets of mutually matched characteristic mass spectral peaks. Based on these qualitative results, a quantitative HPLC-ELSD method using a TSKgel G2000SWXL column was established for the content analysis of tyloxapol. Methodology validation demonstrated that the method exhibits a strong linear relationship within the concentration range of 243.9-731.7 µg/mL (R2=0.999), with favorable accuracy (recovery rate 99%-106%), precision (repeatability RSD ≤ 2.2%, intermediate precision RSD ≤ 1.6%), specificity, and solution stability. The combination of Q-TOF MS and HPLC-ELSD can be applied for the qualitative and quantitative analysis of excipients in pharmaceutical formulations, supporting the reverse engineering process in generic drug development.
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PubMed
高影响因子
FLAVOUR AND FRAGRANCE JOURNAL
·
2025
·
IF 2
Hongyan Chen,Xingyu Miao,Xian Chen,Na Wang,Xin Fan,Qi Zhang,Wenjiang Dong,Lunzhao Yi
The Yunnan Province is the primary coffee-growing region in China. In this study, the flavour components of seven arabica coffee varieties in Yunnan were detected by headspace solid-phase microextraction-gas chromatography time-of-flight mass spectrometry (HS-SPME-GC-TOF-MS) and a total of 178 volatile components were annotated. There were 31 aroma compounds with 1 ≤ rOAV < 100 and 41 aroma compounds with rOAV ≥ 100. According to the aroma characteristics, defined by the relative odour activity value (rOAV) ≥ 1, the arabica coffee in Yunnan primarily exhibits fruit, sour, nut and floral aromas. Particularly, the isobutyl acetate and n-butyric acid found in Bourbon varieties enhance its fruit and sour aromas. In contrast, Geisha has a prominent floral aroma. Additionally, the 2,3-dimethyl-5-methylpyrazine present only in Catuai significantly contributes to its nutty aroma. The present results provide a valuable theoretical basis for understanding the aroma characteristics of different varieties of arabica coffee and their key underlying components.
研究领域:
食品科学
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分析化学
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植物代谢组学
·
农产品品质
·
挥发性有机化合物
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高影响因子
危险品化学品经营许可证（带存储）