TALANTA
·
2021
·
IF 6.057
Fei-Li Li,Jun Xie,Song Wang,Yang Wang,Chang-Hua Xu
Deoxynivalenol (DON) contamination in wheat flour induces a number of adverse health effects to consumers and livestock, even at very low concentrations. Direct detection methods for massive screening of DON in wheat flour is still lacking. A new methodology integrating multi-molecular infrared spectroscopy (MM-IR) with two-trace two-dimensional correlation spectroscopy (2T-2DCOS) was developed for in-situ qualitative and quantitative determination of DON in wheat flour as a whole. Typical spectral variation of wheat flour samples with diverse concentration of DON were stepwise characterized by MM-IR and tiny spectral profile differences resulting from concentration variation of DON were visually disclosed by 2T-2DCOS. Based on the obtained key spectral features of DON, 180 of wheat flour samples with DON higher and lower than 1.00 mg/kg were undoubtedly classified by Principal Component Analysis (PCA) and Support Vector Machines (SVM) with an accuracy rate up to 100% (for Second derivative spectra consisted of selected bands, SD-SS). Furthermore, a robust quantitative prediction model was established based on partial least squares (PLS) of SD-SS (Rc: 0.998, RMSEC: 0.135; Rp: 0.968, RMSEP: 0.421), and its excellent predictive capacity of model was validated by both residual prediction deviation (RPD) value of 3.2 and t -test. It was demonstrated that the developed methodology was applicable for screening and quantitative detection of DON in wheat flour based on the novel correlation analysis methods (SD-2DCOS-IR and 2T-2DCOS-IR) with chemometrics tools, which could be utilized both at laboratory and industrial level for quality control purposes of a large wheat flour sample set.
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DOI
PubMed
高影响因子
Biomaterials Science
·
2020
·Vol. 8
·期 21
·5874-5887
·
IF 6.183
Zhihao Zhou,Wei Zhang,Lei Zhang,Yang Cao,Zhigang Xu,Yuejun Kang,Peng Xue
Two-dimensional Bi2Te3 nanosheets (NSs) have recently been validated as a new type of photothermal agent to provide an alternative option for tumor ablation via light-induced hyperthermia. However, the surface of Bi2Te3 NSs lacks active radicals for the conjugation of functional molecules, which undoubtedly impedes their versatile utilization in medical areas. Here, the surface activation of Bi2Te3 NSs was accomplished via the in situ growth of an SiO2 nanoshell assisted by tetraethyl orthosilicate (TEOS). Upon the co-condensation of (3-aminopropyl)triethoxysilane (ATPES), terminal amino groups (–NH2) were generated on the surface of the Bi2Te3@SiO2 NSs, which were further covalently coupled with the photosensitizer chlorin e6 (Ce6) through a standard amide reaction. The resultant Bi2Te3@SiO2/Ce6 (BSC) NSs displayed admirable photothermal properties, a high Ce6 loading capacity, and good biocompatibility. Upon dual-wavelength laser irradiation, an excellent tumor suppression effect arising from thermal ablation and reactive oxygen species (ROS)-induced apoptosis was verified both in cell experiments and in animal studies. In addition, synchronous fluorescence/photoacoustic/infrared (FL/PA/IR) tri-modal imaging could provide useful information for both tumor diagnosis and prognosis. Overall, this facile strategy for the activation of Bi2Te3 is regarded to be universal for the development of more versatile Bi2Te3-based nanoplatforms, which should favor the rapid diagnosis and effective treatment of fatal diseases.
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PubMed
高影响因子
Food Chemistry-X
·
2024
·
IF 6.5
Xuyan Zong,Xianjiang Zhou,Xinyue Cao,Shun Gao,Dongyang Zhang,Haoran Zhang,Ran Qiu,Yi Wang,Jianhang Wu,Li Li
Craft beer brewers need to learn process control strategies from traditional industrial production to ensure the consistent quality of the finished product. In this study, FT-IR combined with deep learning was used for the first time to model and analyze the Plato degree and total flavonoid content of Qingke beer during the mashing and boiling stages and to compare the effectiveness with traditional chemometrics methods. Two deep learning neural networks were designed, the effect of variable input methods on the effectiveness of the models was discussed. The experimental results showed that the CARS-LSTM model had the best predictive performance, not only as the best quantitative model for Plato in the mashing (R 2 p = 0.9368) and boiling (R 2 p = 0.9398) phases but also as the best model for TFC in the boiling phase (R 2 p = 0.9154). This study demonstrates the great potential of deep learning and provides a new approach to quality control analysis in beer brewing.
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PubMed
高影响因子
AAPS PHARMSCITECH
·
2021
·Vol. 22
·期 5
·1-14
·
IF 3.246
Luo Zheng,Liu Chao,Quan Peng,Zhang Yimeng,Fang Liang
Chemical penetration enhancers (CPEs) are commonly added into transdermal patches to impart improved skin permeation of drug. However, significant unexplained variability in drug release kinetics in transdermal patches is possible as a result of the addition of CPEs; investigations into the underlying mechanisms are still limited. In the present study, a diverse set of CPEs was employed to draw broad conclusions. Solubility parameters of CPEs and acrylate pressure-sensitive adhesive were calculated by molecular dynamics simulation and Fedors group contribution method to evaluate drug-adhesive miscibility. CPE-adhesive interaction was characterized by FT-IR study, 13 C NMR spectroscopy, and molecular docking simulation. Results showed that release enhancement ratio ( ER R ) of CPEs for zolmitriptan was rank ordered as isopropyl myristate > azone > Plurol Oleique ® CC497 > Span ® 80 > N -methylpyrrolidone > Transcutol ® P. It was found that solubility parameter difference (Δ δ ) between CPE and adhesive was negatively related with ER R . It was proved that hydrogen bonding between CPE and adhesive would increase drug release rate, but only if the CPE showed good miscibility with adhesive. CPE like isopropyl myristate, which had good miscibility with adhesive, could decrease drug-adhesive interaction leading to the release of drug from adhesive.
研究领域:
药剂学
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药学化学
·
生物物理学
·
材料科学
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高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2022
·
IF 3.841
Rui Chen,Qiuyue Li,Kai Xu,Zhiwei Zhang,Tianhua Wang,Jinkang Ma,Yan Xi,Lifeng Cao,Bing Teng,Haitao Wu
In this present work, a chalcone derivative 1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one is investigated using the density functional theory. PES scan is used to find the most stable conformational structure of the title compound. The geometrical parameters, FT-IR and FT-Raman spectra are performed by the DFT method with B3LYP/6-311+G basis set, which are very comparable with the experimental results. UV-Vis spectrum, frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential surface, NLO parameters and Mulliken charge in the gas phase, various polar and non-polar solvents are performed to reveal solvents effect. Further, it is found that the electronic properties show a good correlation with the polarity of solvents. Hirshfeld Surface analysis demonstrates H···H contact is dominant in the crystal packing. By means of molecular reactivity descriptors such as natural bond orbital analysis, Fukui function and dual descriptor analysis, the chemical reactivity is theoretically estimated. ELF and LOL are used to access the energy density of electrons. Molecular docking illustrates ECC may be a potential inhibitor for 6R3K protein.
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高影响因子
Journal of Materials Chemistry A
·
2022
·Vol. 10
·期 29
·15543-15553
·
IF 14.511
Weibin Chen,Yuxin Xie,Xuehui Gao,Lei Li,Zhan Lin
Multiple electronic structure modification is propitious for constructing strong metal–support interaction and then improving the electrocatalytic activity of supported catalysts, yet remains a great challenge due to the lack of facile protocols. Herein, we report a CoIr alloy supported on two dimensional (2D) graphitic-N doped carbon (CoIr@CN) through a one-step annealing process from an Ir-doped 2D Co-MOF, which exhibits a remarkably reduced Ir loading (2.69 wt%) and enhanced electrocatalytic activity for oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). Ir plays an essential role of optimizing the properties of metal nanoparticles and simultaneously effecting the calcining process to adjust the N-doping structure, eventually modulating the synergetic effect between alloy nanoparticles and the N-doped carbon support. Owing to the positive effect of such multiple electronic structure optimization, the electron transfer between alloy nanoparticles and N-doped carbon is promoted to enable more moderate adsorption energies of reaction intermediates in both the OER and HER. Impressively, CoIr@CN exhibits a low OER/HER overpotential of 269 mV/70 mV to achieve a current density of 10 mA cm−2 in 1.0 M KOH, and 25 mV in 0.5 M H2SO4 for HER, as well as a negligible decay of catalytic activity after long-term stability measurements for OER/HER. This study offers an effective way for designing strong metal–support interaction through multiple electronic structure modification, which effectively improves the OER/HER performance of supported catalysts.
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高影响因子
CHEMISTRY OF MATERIALS
·
2024
·
IF 7.2
Yan Guo,Wen-Fa Chen,Ming-Xin Li,Fan Wu,Qiupei Qin,Bin-Wen Liu,Xiao-Ming Jiang,Guo-Cong Guo
To address the challenge of nonphase matching in many infrared (IR) nonlinear optical (NLO) materials, despite having substantial NLO coefficients, we present a new strategy for realizing phase matching (PM) in IR NLO materials by manipulating the fractal dimension (FD) of covalent motifs. As a representative demonstration, we select a salt-inclusion chalcogenide system and validate its efficacy. Consequently, we successfully synthesized two new chalcogenides, denoted as K2[K4Cl][Ga5Sn7S24] (1) and [Na4I][Ga9S15] (2). The latter exhibits PM, while the former does not, primarily attributed to their markedly different FD values of the electron localization function map, resulting in distinct optical anisotropy. Compounds 1 and 2 demonstrate enhanced IR NLO efficiency, measuring 0.25 and 0.70 times that of AgGaS2 at 1910 nm, respectively. Notably, compound 2 features a wide band gap of 3.10 eV and a substantial-high laser-induced damage threshold (LIDT) of 93.15 MW cm–2@1064 nm (9.6 × AgGaS2). This work illuminates the exploration of new PM IR NLO materials derived from nonphase matching counterparts.
研究领域:
材料科学
·
光学
·
化学
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高影响因子
ENERGY & FUELS
·
2023
·
IF 5.3
Xiaojun Dai,Yan Cheng,Tingting Liu,Lingjuan Mao,Qiang Wei,Yasong Zhou
SAPO-11 molecular sieves with different crystal sizes and particle sizes, especially nanosized small-crystal SAPO-11 molecular sieves, were successfully synthesized, and the corresponding NiWS-supported catalysts were prepared for the hydroisomerization of n-hexadecane. XRD, SEM, N2 adsorption–desorption, Py-IR, and HRTEM were used to analyze the effects of crystal size and particle size of the supports on their physicochemical properties, active phase properties, and catalytic performance of the catalysts. Through reaction evaluation and analysis of isomeric products, the effects of the size change of the support on the hydroisomerization performance of the catalyst and the hydroisomerization depth of n-hexadecane were determined. Through comprehensive analysis of the cracking products, it was determined that secondary cracking occurred when the conversion of n-hexadecane on the NiW/SAPO-11-S catalyst reached about 42.7%, and the secondary isomerization occurred when the conversion of n-hexadecane reached about 80%. The hydroisomerization reaction network of n-hexadecane over the NiWS/SAPO-11 catalyst was studied emphatically, and it was found for the first time that the secondary cracking of n-hexadecane during hydroisomerization followed the C3-β-scission mechanism.
研究领域:
化学工程
·
催化
·
材料科学
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高影响因子
Journal of Materials Chemistry C
·
2025
·
IF 5.1
Jin Liu,Boying Wang,Shuxin Li,Yao Wang,Jun Li,Yan Zhang,Christopher D. Snow,Matt J. Kipper,Soo Wohn Lee,Laurence A. Belfiore,Jianguo Tang
Advanced data storage and anti-counterfeiting technologies are critical in addressing modern information safety. In this work, novel nanocomposites of Eu3+, Tb3+, Zn2+ and -hyaluronan for down-conversion and NaGdF4:Yb,Er nanoparticles for up-conversion have been synthesized and applied for innovative anticounterfeiting luminescent inks. These inks exhibit excellent fluorescence under dual UV or NIR excitation, and sensitive quenching in response to some ions or compounds, enabling multi-level data encoding, reversible Cu2+ detection, and dynamic information concealment. Utilizing electrohydrodynamic (EHD) printing, we achieved precise patterns with line widths of approximately 20–50 μm, facilitating dynamic information concealment and secure data storage. The printed patterns, invisible under natural light, displayed distinct and bright fluorescence when stimulated by UV and NIR light, offering orthogonal readout capabilities for secure information retrieval. Additionally, the luminescent inks demonstrated remarkable sensitivity to Cu2+ ions, with fluorescence quenching efficiency reaching 85.3% at a Cu2+ concentration of 100 μg mL−1. The quenching process was reversible upon introducing ethylenediaminetetraacetic acid (EDTA), enabling up to three cycles of fluorescence recovery and suppression with minor degradation (<15%) in intensity after repeated use. The high-resolution EHD printing technology combined with excellent sensing performance, such as a detection limit of 1.2 μg mL−1 for Cu2+, enables a promising strategy for advancing intelligent information systems and hazardous ion detection. This work offers a versatile solution for secure information coding, anti-counterfeiting, and environmental sensing, providing a significant advancement in multifunctional luminescent materials, especially for smart quadruplicate information coding and hazard sensing, with dual UV/IR excitation.
研究领域:
纳米技术
·
材料科学
·
光学
·
信息安全
·
环境传感
·
分析化学
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高影响因子
CHEMICAL ENGINEERING JOURNAL
·
2019
·
IF 8.355
Hanzi Liu,Changfu You,Haiming Wang
Transient in-situ IR spectroscopy was performed to analyze the molecular behavior of selective catalytic reduction of NO with NH 3 on V 2 O 5 -WO 3 /TiO 2 catalyst. During NH 3 adsorption, an unexpected growth in the intensity of Lewis acid sites was observed due to the hydrogen migration, which was verified by the DFT calculation and the existence of intermediate species. The comparison between the isolated atmosphere experiments and the simultaneous exposure of NH 3 -NO-O 2 on catalytic monolayer demonstrated that: (i) there exists a pathway for Lewis to Brønsted acid sites transformation at T > 300 °C, (ii) the rate determining step of the SCR cycle involves in the re-oxidation of acid sites by O 2 at 200–300 °C. Generally, the Lewis acids are crucial at high temperatures, while Brønsted acids dominate the overall reaction at lower temperatures. Based on the experimental data and the DFT calculation, a mechanism for ammonia adsorption, acidity conversion and re-oxidation for the redox loop of the de-NOx reaction was proposed. The findings shed light on the understanding of relative strength of NO reduction and acid re-oxidation at different temperatures.
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高影响因子
SENSORS AND ACTUATORS B-CHEMICAL
·
2019
·
IF 6.393
Jikai Wang,Yanli Zhu,Ni He,Yiyang Sun,Craig A. Grimes,Qingyun Cai
Near-infrared light (NIR) stimulated anti-Stokes fluorescence imaging has unique advantages compared with conventional down-conversion fluorescence imaging, especially applied in bioimaging. However, the existing NIR induced fluorescence nanomaterials like up-conversion nanoparticles are restricted by issues like insufficient fluorescent brightness. Hence we introduce triple-doped red emission (CaS:Eu,Sm,Mn), and blue emission (SrS:Ce,Sm,Mn) alkaline earth sulfide nanoparticles (AES NPs) with ultra-bright NIR stimulated fluorescence, high brightness and variable emission wavelength make them very promising as a novel type of biolabeling probe. In this work, CaS:Eu,Sm,Mn nanoparticles and SrS:Ce,Sm,Mn nanoparticles are covalently linked with bacteria targeting moiety (teicoplanin or polymyxin B) for in-vivo and in-situ imaging of Gram-positive/negative bacteria, the in-vivo experiment demonstrates the functionalized AES NPs are able to adequately distinguish and differentiate bacterial infection between aseptic inflammation. Significantly, non-overlapping emission bands of this two AES NPs make Gram-positive/negative strain selective fluorescence imaging possible, and intense fluorescence under 980 nm light irradiation enables both high sensitivity and deep tissue imaging. Further, low biological toxicity of the bacteria targeting probe based the AES NPs is assessed. We conclude that CaS/SrS based system has a high potential and practical value for in vivo bacteria fluorescent imaging and detection.
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高影响因子
MACROMOLECULAR CHEMISTRY AND PHYSICS
·
2014
·Vol. 215
·期 14
·1378-1387
·
IF 2.451
Haochuan Chen,Changwen Zhao,Ruibo Li,Yuhong Ma,Lianying Liu,Wantai Yang
A novel strategy, based on surface-initiated grafting polymerization and post-polymerization thiol-yne click chemistry, with Ir(ppy) 3 as a sole photoredox catalyst, under visible light irradiation is developed. The “livingness” of the grafting polymerization is demonstrated by the linear increase of the graft yield with irradiation time and the block grafting polymerization. Then, acetenyl groups of poly(propargyl methacrylate) (PPMA) grafting chains are reacted with pentaerythritoltetra-(3-mercaptopropionate) via the thiol-yne click reaction. The successful introduction of reactive thiol groups onto the low-density polyethylene- graft -poly(propargyl methacrylate) (LDPE- g -PPMA) films is demonstrated by Fourier transform IR (FTIR) and X-ray photoelectron spectra (XPS) spectroscopy, and the thiol-ene click reaction with N -(1-pyrenyl) maleimide.
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高影响因子
危险品化学品经营许可证（带存储）