Silicon
·
2023
·Vol. 15
·期 9
·3945-3957
·
IF 3.4
Zhai Qianqian,Zhao Wenxue,Lu Zhihua,Wang Jing,Zhao Di,Zhou Guangli
To explore the hydrolysis rules of the methoxysilane coupling agents (MSCA), the Fourier transform near infrared (FTNIR) spectroscopy combined with the partial least squares (PLS) model were successfully applied to study the hydrolysis kinetics of the phenyltrimethoxysilane, vinyltrimethoxysilane, 3-mercaptopropyltrimethoxysilane, 3-chloropropyltrimethoxysilane, (3, 3, 3-trifluoropropyl)trimethoxysilane and (1H, 1H, 2H, 2H-perfluorooctyl)trimethoxysilane in a HCl-catalyzed EtOH system. The fluorinated silicone resin was synthesized by the hydrolysis and copolycondensation reactions of the 1H, 1H, 2H, 2H-perfluorooctyltrimethoxysilane and methyltrimethoxysilane. The results were listed as follows: (1) the fast scanning speed, no sampling characters of the FTNIR spectroscopy, and the data processing ability of the PLS, enabled the method to “catch” the fast changing [H 2 O] accurately in real time with the resolution of 23 s. (2) The hydrolysis reactions were second-order reactions, the measured results were in good agreement with the theoretical kinetic equations in the primeval stage. Both temperature and acidity could promote the hydrolysis reactions. The applicable pH of this method was 3 ~ 7. The rate constant of the PTMS was sensitive to the temperature. The phenyl was unfavorable while the vinyl was favorable to the hydrolysis reaction. (3) The fluorinated silicone resins could hardly be cured without catalysis when the n(PFOTMS)/(n(MTMS) + n(PFOTMS)) was higher than 75%. The steric hindrance of the bulky long-chain 1H, 1H, 2H, 2H-perfluorooctyl had nearly no affect on the hydrolysis reactions in the dilute solutions, but strongly hindered the curing processes in the sticky systems. The introduction of the F atoms brought a great rise of hydrophobicity and thermostability to the silicon resin.
研究领域:
材料科学
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化学工程
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分析化学
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高分子科学
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DOI
高影响因子
Food Analytical Methods
·
2022
·Vol. 16
·期 1
·132-142
·
IF 3.498
Pu Keyuan,Qiu Jiamin,Li Jiaying,Huang Wei,Lai Xiaopin,Liu Cheng,Lin Yan,Ng Kwan-Ming
The problem of adulteration and mislabeling in meat products has raised the public concerns globally. An easy-operation, fast, and robust method that is applicable to routine inspections is urgently needed. This study showed that the MALDI-TOF MS protein profiling of four meat species (beef, chicken, duck, and pork) combining with partial least squares discriminant analysis (PLS-DA) discovered 57 feature peaks for their unambiguous differentiation. Among them, 36 were identified in Uniprot. Based on the linear relation between the intensities of feature peaks, the partial least squares regression was successfully applied to build the prediction models for determining the adulteration ratios of beef meat mixtures containing one of the other three species. Blind tests were applied to evaluate the method and the average prediction accuracy at 94.7% was achieved. Taking duck meat as the adulterant, the detection sensitivity of the method could be down to 5%. Moreover, the method has also been successfully applied to analyze market samples and the results were in agreement with the PCR method, showing the potential of its practical application for qualitative and quantitative analysis of adulterated beef products.
研究领域:
食品科学
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生物化学
·
分析化学
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高影响因子
Foods
·
2024
·Vol. 13
·期 16
·2511
·
IF 4.7
Zhendong Yu,Tiantian Xu,Shumin Lin,Shuxuan Liang
In this study, a magnetic porous polymer composite with both hydrophilic and hydrophobic groups was synthesized for magnetic solid phase extraction (MSPE) of milk substrates. Optimization was conducted on various parameters, including adsorption dose, solution pH, adsorption time, and some elution conditions. Coupled with a high-performance liquid chromatography fluorescence detector, a novel MSPE method for determination of norfloxacin (NFX), ciprofloxacin (CIP), and enrofloxacin (ENR) in milk was developed based on magnetic metal organic framework polystyrene polymer (Fe3O4@MOF@PLS) as adsorbent. The Fe3O4@MOF@PLS exhibited significantly improved adsorption performance compared to MOF and PLS. Under optimized experimental conditions, the method exhibited good linearity for the three fluoroquinolones (FQs) in the range of 0.5–1000 μg/kg, with limit of detections (LODs) ranging from 0.21 to 1.33 μg/kg, and limit of quantitations (LOQs) from 0.71 to 4.42 μg/kg. The relative standard deviation (RSD) for the three FQs were 3.4–8.8%. The recoveries of three FQs in milk samples ranged from 84.2% to 106.2%. This method was successfully applied to the detection of three FQs in 20 types of milk, demonstrating its simplicity, speed, and effectiveness in analyte enrichment and separation. The method presented advantages in adsorbent dosage, adsorption time, LODs, and LOQs, making it valuable for the analysis and detection of FQs in milk.
研究领域:
分析化学
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食品安全
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产品关联
DOI
PubMed
高影响因子
PROGRESS IN ORGANIC COATINGS
·
2026
·
IF 7.3
Shengrui Zhou,Li Zhang,Guan Wang,Bilal Iqbal Ayubi,Rakhmonov Ikromjon Usmonovich,Junpeng Ji
Fluorinated polyimide (FPI) is widely used in high-frequency electronics and aerospace insulation applications owing to its low dielectric loss and excellent stability; however, the degradation behavior and regulatory mechanisms of its high-frequency insulation performance after atomic oxygen (AO) erosion remain unclear. In this study, FPI/POSS composite films with different contents of polyhedral oligomeric silsesquioxane (POSS) were prepared. An AO ground-simulated erosion system was employed to evaluate the protective effectiveness of POSS on FPI and its underlying mechanisms. Combined with vacuum high-frequency partial discharge testing and a partial least squares (PLS) regression model, the effects of AO erosion and material structural regulation on the evolution of insulation lifetime were systematically investigated. The results show that pure FPI exhibits pronounced surface roughening and oxidative erosion after AO bombardment, whereas the introduction of POSS induces the in-situ formation of a dense SiO 2 passivation layer, effectively suppressing further polymer etching. Meanwhile, the FPI/POSS system demonstrates a higher discharge inception voltage, lower dielectric loss, and a longer insulation lifetime. This work provides a new perspective for evaluating insulation reliability and optimizing the structural design of polyimide materials for space service environments.
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高影响因子
Applied Sciences-Basel
·
2019
·Vol. 9
·期 24
·5336
·
IF 2.217
Qi XIA,Lei-ming YUAN,Xiaojing CHEN,Liuwei MENG,Guangzao HUANG
Featured ApplicationThe quality of methanol gasoline is important to internal combustion engines. Infrared spectroscopy technology shows its feasibility to qualitatively and quantitatively measure the quality of gasoline. Combined with the chemometrics, this technology can be used to determinate the adulteration category or fineness, providing the qualified gasoline for the market. Spectra analytical technology is a promising method in applying in the gasoline industry and speeding up the industrial application.AbstractMethanol gasoline blends are a more economical, and environmentally friendly fuels than gasoline alone, and are widely used in the transportation industry. The content of methanol in methanol gasoline plays an important role in ensuring the quality of gasoline. In some solutions, due to the shortage of energy and illegal profits, the problem of gasoline adulteration and its fineness, has received more and more attention, which would seriously affect the operating condition and service life of internal combustion engines. Therefore, it is very important to identify the correct level of gasoline. However, the traditional detection method is complex and time-consuming. To this end, the feasibility of using attenuated total reflectance Fourier transform infrared (ATR-FTIR) methods coupled with chemometrics methods were investigated to quantitatively and qualitatively analyze methanol gasoline. The qualitative analysis result of partial least squares discriminant analysis (PLS-DA) obtained 100% and 98.66% accuracy in the calibration set and the prediction set, respectively. As for quantitative analysis; two regression algorithms of partial least squares regression (PLSR) and the least square support vector machine (LS-SVM), as well as two variables selection methods of the successive projections algorithm (UVE) competitive adaptive reweighted sampling (CARS) and uninformative variable elimination (UVE) were combined to establish the quantitative model. By comparing the performance of the optimal models; the UVE-PLSR model performed best with a residual predictive deviation (RPD) value of 6.420. The qualitative and quantitative analysis results demonstrate the feasibility of using ATR-FTIR spectra to detect the methanol in methanol gasoline. It is believed that the promising IR spectra will be widely used in gasoline energy quality control in the further.Keywords:methanol gasoline;infrared spectroscopy;partial least square discriminant analysis (PLS-DA);multivariate regression;variable selection
研究领域:
化学计量学
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能源科学
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DOI
高影响因子
BIOMEDICAL CHROMATOGRAPHY
·
2025
·Vol. 39
·期 5
·e70060
·
IF 1.7
Weijie Pan,Qianru Chen,Menghua Wu,Yue Sun,Ming Li,Shumei Wang,Xingyang Xue,Jiang Meng
Moutan Cortex (MC) is a renowned Chinese medicine used for promoting blood circulation and removing blood stasis. However, the active ingredients are unclear. This study aimed to identify and validate the active ingredients of MC. UPLC fingerprints of 23 batches of MC from various origins were analyzed. The activating blood efficacy of MC was assessed by evaluating the inhibitory effects on thrombin and factor Xa (FXa) using the chromogenic substrate method. Active ingredients were identified through spectrum-effect relationship analysis using gray relation analysis (GRA), partial least squares (PLS), and support vector machine (SVM) algorithms. Consequently, five components were identified as potential active ingredients: mudanpioside H, oxypaeoniflorin, 1,2,3,4,6-penta-O-galloyl-β-d-glucose (PGG), benzoyloxypaeoniflorin, and suffruticoside A/B/C/D. The pharmacological activities of these five active ingredients were further confirmed by measuring their thrombin inhibition ability and antithrombotic effects in zebrafish, and their interactions with thrombin and FXa were examined using molecular docking technology. Oxypaeoniflorin, benzoyloxypaeoniflorin, and PGG demonstrated significant efficacy in promoting blood circulation and resolving blood stasis, as well as strong binding affinities. This study provides a biochemical foundation for the anticoagulant effects of MC and offers valuable insights for quality control and the development of novel anticoagulant ingredients drugs.
研究领域:
中药学
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生物信息学
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药理学
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DOI
PubMed
高影响因子
COMPUTERS IN BIOLOGY AND MEDICINE
·
2024
·
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
CHINESE JOURNAL OF ANALYTICAL CHEMISTRY
·
2025
·
IF 1.3
Weixin Liang,Chang Wang,Yumei Song,Jingui Huang,Zhenwei Liao,Yongqian Lei,Pengran Guo
We report a rapid method for the selective enrichment and sensitive detection of malachite green (MG) in aquaculture water. Magnetic molecularly imprinted polymers (MMIPs) prepared via Pickering-emulsion polymerization were employed in a magnetic dispersive SPE workflow prior to surface-enhanced Raman spectroscopy (SERS). Partial least squares (PLS) models were built on preprocessed SERS spectra to predict MG concentrations. The optimised model achieved excellent linearity (R train =0.9897; R test =0.9836), a detection limit of 0.19 ng/mL, and spike recoveries of 80 to 110% in real aquaculture water. Results were benchmarked against HPLC, showing good agreement. The method integrates selective preconcentration with portable SERS readout, enabling on-site MG screening with high sensitivity and short turnaround. The method demonstrated good robustness and accuracy under the optimized pH, adsorption time, and MMIPs mass conditions. This combined MI-MDSPE/SERS-PLS strategy provides a practical route for rapid monitoring of MG in aquaculture settings.
研究领域:
分析化学
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环境监测
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食品安全
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分子印迹技术
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光谱分析
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水产品质控
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产品关联
DOI
高影响因子
CHEMOSPHERE
·
2023
·
IF 8.8
Zhihua Jin,Chenggang Gu,Xiuli Fan,Jun Cai,Yongrong Bian,Yang Song,Cheng Sun,Xin Jiang
Bioavailability is recognized as a useful technical standard for risk assessment and pollution rehabilitation. However, knowledge on the bioavailability of polycyclic aromatic hydrocarbons (PAHs) in contaminated site soils is still limited, especially concerning the influential mechanism. With an abundance of soil collections from nine industrial areas in China, the bioavailabilities, as conceptually defined as bioconcentration factors (BCFs) of PAHs were analyzed using biomimetic extraction of hydroxypropyl- β -cyclodextrin (HPCD). Apart from the total content of PAHs varying with the different pyrogenic sources, the BCFs were greatly dependent on the soil physicochemical properties from the spatial scale and inversely proportional to the number of rings. Pearson correlation analysis indicated a weak relationship between bioavailability and the soil dissolved organic matter (DOM), pH and particle size. To incorporate the soil physicochemical properties and structural characteristics of PAHs determined by density functional theory (DFT), the optimum model for bioavailability was developed for BCFs by partial least square (PLS) analysis. The PLS-derived model was shown to be predictive within the applicability domain (AD). The structural characteristics, e.g., molecular polarizability and frontier orbital energy level that favor the soil adsorption of PAH isomers via dispersion interactions, and electron exchanges were indicated to be more impactful on bioavailability than soil environmental factors. However, soil factors should not be neglected, because the pH, DOM, etc. were significantly influential. It makes sense that the higher DOM causes greater bioavailability via increasing the free-dissolved fractions of PAHs. Interestingly, the effect of pH on bioavailability was spectrally validated by excitation-emission matrix (EEM) fluorescence, showing that the interaction between DOM and pyrene strengthened the fluorescence quenching of chromophores with the decline in pH.
研究领域:
环境科学
·
污染生态学
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DOI
PubMed
高影响因子
FOOD CHEMISTRY
·
2019
·
IF 5.399
Shao Hua Lu,Sha Sha Li,Bo Yin,Jia Ying Mi,Hong Lin Zhai
Diverse interferences often affect the determination of pesticide residues in various kinds of food, and complex pretreatments are necessary. An effective approach for the simultaneous quantitative analysis of multi-target components in different substrates was proposed, and applied to the determination of ternary pesticides in cherry tomatoes and red grape samples. By means of HPLC-DAD, the spectra were obtained under isocratic elution. Utilizing the Tchebichef image moments, unified quantitative models were established for the three target components in the samples with two different substrates, respectively. The correlation coefficients of leave-one-out cross-validation ( R loo - c v 2 ) of the obtained models were more than 0.9975. The predictive correlation coefficients ( R p 2 ) were more than 0.9831. Compared with the N-PLS and MCR-ALS methods, the proposed approach is not only more accurate and reliable, but also can extract essential information and expected to be a potential tool to rapidly quantify multi-component in different substrates without complex pretreatments.
研究领域:
分析化学
·
食品科学
·
化学计量学
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产品关联
DOI
PubMed
高影响因子
Foods
·
2022
·Vol. 11
·期 9
·1287
·
IF 5.561
Xiaowei Huang,Ning Zhang,Zhihua Li,Jiyong Shi,Haroon Elrasheid Tahir,Yue Sun,Yang Zhang,Xinai Zhang,Melvin Holmes,Xiaobo Zou
In order to achieve rapid and precise quantification detection of carbendazim residues, surface-enhanced Raman spectroscopy (SERS) combined with variable selected regression methods were developed. A higher sensitivity and greater density of “hot spots” in three-dimensional (3D) SERS substrates based on silver nanoparticles compound polyacrylonitrile (Ag-NPs @PAN) nanohump arrays were fabricated to capture and amplify the SERS signal of carbendazim. Four Raman spectral variable selection regression models were established and comparatively assessed. The results showed that the bootstrapping soft shrinkage-partial least squares (BOSS-PLS) method achieved the best predictive capacity after variable selection, and the final BOSS-PLS model has the correlation coefficient (RP) of 0.992. Then, this method used to detect the carbendazim residue in apple samples; the recoveries were 86~116%, and relative standard deviation (RSD) is less than 10%. The 3D SERS substrates combined with the BOSS-PLS algorithm can deliver a simple and accurate method for trace detection of carbendazim residues in apples.Keywords:apple;carbendazim;surface-enhanced Raman spectroscopy (SERS);Ag-NPs @PAN-nanohump arrays;bootstrapping soft shrinkage-partial least squares (BOSS-PLS)
研究领域:
食品安全
·
分析化学
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产品关联
DOI
PubMed
高影响因子
MICROCHEMICAL JOURNAL
·
2026
·
IF 5.2
Kai Hu,Wuliji Hasi,Guoqiang Fang,Siqingaowa Han
Cinnabar, with low water solubility and poor oral absorption, poses challenges in toxicity assessment. Relying solely on total mercury leads to overestimation, making detection of soluble Hg 2+ essential. This study presents a surface-enhanced Raman scattering (SERS) strategy using Au concave nanocubes (Au CNC) modified with 3-mercaptopropionic acid (3-MPA) and 4-mercaptopyridine (4-MPY), combined with a data-augmented convolutional neural network-partial least squares regression (CNN-PLS) model, for quantifying soluble Hg 2+ in cinnabar and its preparations. 3-MPA binds Hg 2+ , inducing Au CNC aggregation and enhances the SERS signal, while 4-MPY improves sensitivity. To overcome insufficient data in practical, data augmentation was used to expand the SERS dataset, and the performance of CNN, PLS, and CNN-PLS models was compared before and after augmentation. The results indicate that the data-augmented CNN-PLS model performed best, with a coefficient of determination (R 2 ) of 0.999 in the range of 0.001–1 μg/mL and a Mean Squared Error of Prediction (MSEP) of 0.0001. This method was applied to quantify Hg 2+ leaching from cinnabar and four cinnabar-containing preparations after 12 h of immersion in artificial gastric juice. The mean Hg 2+ concentrations from three cinnabar batches were 0.691, 0.557, and 0.546 μg/mL, while for the preparations, the concentrations were 0.085, 0.047, 0.038, and 0.023 μg/mL. These results showed excellent agreement with atomic fluorescence spectrometry (AFS), confirming the method's reliability and accuracy. This simple, accurate, and safe approach offers a novel solution for mercury safety assessment in cinnabar and its preparations, with significant potential for traditional Chinese medicine safety evaluation and environmental monitoring.
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DOI
高影响因子
危险品化学品经营许可证（带存储）