Journal of Physical Chemistry C
·
2023
·
IF 3.7
Huiyan Wu,Hailong Huang,Lingzhi Cao,Yiyang Liu,Jianxing Dai,Cuilan Ren,Min Ge,Yuan Qian,Shuxian Hu,Xiaobin Fu,Hongtao Liu
In this study, it was demonstrated that Na+ ionic doped crystals could be formed during the solidification of FLiNaK melts. The ionic adulterating behavior between Li+, Na+, and K+ ions was investigated in detail by using various 1D/2D solid-state NMR methods and theoretical calculations. 2D 19F–23Na and 19F–7Li HETCOR NMR showed that the Na+ ions could be doped into LiF and KF crystals to generate new adulterating phases. Furthermore, the doped ionic Na+ ions exhibited different dynamics in LiF and KF crystals, which is correlated to the bonding length of the lattice and the Na–F coordinated interactions. This study provides more insights into the ionic doped crystal phase formation in such simple alkali metal fluorides, which may be of greater significance in the application as optical devices.
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INTERNATIONAL DAIRY JOURNAL
·
2022
·
IF 3.572
Xianglin Yue,Junru Sun,Ru Zhao,Jinsheng Zhang
Rapid screening and early warning of pathogenic bacteria in food is the key to prevent and control the spread of foodborne diseases . Biotin–streptavidin system and membrane filtration technology were combined to develop a novel nuclear magnetic resonance (NMR) immunosensor based on biomacromolecule O-carboxymethyl chitosan (O-CMCS) target gadolinium (Gd) probe for rapid detection of Salmonella anatum in milk. Under optimal experimental parameters, the proposed NMR immunosensor could detect Salmonella in milk with a limit of detection of 1.8 × 10 4 cfu mL −1 within 2 h. Furthermore, the immunosensor exhibited good specificity, sensitivity and reproducibility, which could achieve the direct determination of biological samples with complex composition. Hence, the developed assay might have great application potential for the rapid detection of Salmonella in food.
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JOURNAL OF FOOD COMPOSITION AND ANALYSIS
·
2021
·
IF 4.556
Xiuming Jiang,Denghui Yang,Guoqiang Xiang,Leqian Hu
In this work, cis and trans fatty acid (FA) contents in edible oils was determined using 1 H nuclear magnetic resonance ( 1 H NMR) spectroscopy. The comparison of 1 H NMR spectra of edible oil and cis-trans isomerized oil showed that they were different in three regions: (1) 2.880 - 2.650 ppm caused by bis-allylic protons; (2) 2.140 - 1.900 ppm due to allylic protons; and (3) 1.030 - 0.930 ppm due to methyl protons of linolenic acyl groups. The 1 H NMR signals in these regions were combined with partial least squares method to predict contents of cis/trans fatty acids in edible oils. The results showed that the predicted values were consistent with the gas chromatography-measured values and had a good linear relationship with a correlation coefficient (R 2 ) of above 0.98. This work demonstrates that 1 H NMR spectroscopy was successfully used to determine the composition of both cis and trans fatty acids in edible oils.
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INORGANIC CHEMISTRY
·
2021
·
IF 5.165
Jingbo Yu,Lili Hu,Yujing Shen,Jinjun Ren
A series of glasses with composition 60NaPO3–(40-x)CdF2–xYF3–yEr2O3 were synthesized via melt-quenching methods and subsequently heat-treated to obtain upconversion luminescent glass ceramics containing NaYF4:Er crystals. Hexagonal and/or cubic NaYF4 crystals were controlled to be bred in the glasses by changing the glass composition. The structure evolution driven by crystallization was characterized using advanced solid-state nuclear magnetic resonance (SSNMR) techniques. The SSNMR results reveal that the Y/Na ratio determines the crystalline phases of NaYF4 precipitated in this glass system. Y3+ attracts extra F– ions from P5+ and Cd2+ during crystallization because of its stronger ability to attract F– ions, leading to most Y3+ ions being crystallized into the NaYF4 crystals. The paramagnetic broadening effect of the Er3+ ions on NMR signals as well as the upconversion luminescence results indicate that, before crystallization, most Er3+ ions are surrounded by oxygen within the glasses; however, after crystallization, almost all of them enter the NaYF4 crystals. On the basis of this local structure investigation, a composition design strategy is developed to obtain highly efficient upconversion luminescent glass ceramics.
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JOURNAL OF FOOD SCIENCE AND TECHNOLOGY-MYSORE
·
2019
·Vol. 56
·期 2
·1027-1036
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IF 1.85
Yang Shuang,Liu Jingsheng,Zheng Mingzhu,Zhao Chengbin,Cao Yong,Dong Yanjiao,Yaqoob Sanabil,Xiao Yu,Xu Xiuying
Cordyceps militaris ( C. militaris ) was utilized to ferment cornmeal by solid state fermentation. The main objective of this study was to investigate effect of fermentation on the dynamic state of water and microstructure distribution of water within cornmeal with Low-field nuclear magnetic resonance, as well as the effect on composition and microstructure properties. The spin–spin relaxation time (T 2 ) showed significant changes in solid-state fermented cornmeal. Principal component analysis further revealed that the variations within different fermentation stage could be discriminated by the T 2 parameters. Bulk water (T 22 ) was the main form of water present and lost in substrates. The weights of different indicators, as assessed by multiple regression analysis, demonstrated that there was a strong correlation between starch and T 2 relaxation. Scanning electron microscopy demonstrated that fermentation can cause the appearance of micropores. The longer relaxation time of T 22 during logarithmic period can be interpreted as a loosening of the structure at the starch hydrolysis, introducing more water into the structure. Thus, the differences in composition and structure of the substrate at different fermentation time produce different T 2 values.
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JOURNAL OF CHEMICAL RESEARCH
·
2016
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IF 0.661
Hui-Long Zhu,Yu-Wei Liu,Wei-Wei Liu,Fu-Jun Yin,Zhi-Ling Cao,Juan Bao,Meng Li,Ling-Yan Qin,Da-Hua Shi
Four 5-benzyl-1,3,4-thiadiazol-2-amine derivatives were synthesised from phenylacetic acid derivatives. The structures of the 5-benzyl-1,3,4-thiadiazole derivatives were characterised by NMR spectroscopy and X-ray crystallography. The acetylcholinesterase-inhibition activities were also tested. Among the four compounds, 5- (4-bromobenzyl)-1,3,4-thiadiazol-2-amine showed the best acetylcholinesterase-inhibition activity with an IC50 of 49.86 μM. The docking study performed with AUTODOCK demonstrated that this compound could interact with the catalytic active site of acetylcholinesterase.
研究领域:
药物化学
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生物化学
·
结构生物学
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Revista Brasileira de Farmacognosia-Brazilian Journal of Pharmacognosy
·
2022
·Vol. 32
·期 5
·812-818
·
IF 2.464
Zhou Meichen,Yin Shining,Yu Mingming,Wu Aiying,Wang Cong,Lu Jingguang
“Fufang huangliansu” prescription, as a Chinese patent herbal medicine, is widely applied in clinical practice, and its main physiologically active components are berberine hydrochloride and total glucosides of paeony. In this study, a rapid, simple, and accurate quantitative 1 H NMR method was developed and validated to determine the two main components of “fufang huangliansu” prescription, berberine hydrochloride and total glucosides of paeony. Dimethyl terephthalate was selected as an internal standard, and the signals for berberine hydrochloride at δ 8.94 ppm (H-13) and total glucosides of paeony at δ 7.55 ppm (H-3″, 5″) were selected for the construction of calibration curves. Method validation was performed in terms of specificity, precision, accuracy, repeatability, stability, and linearity. The results indicated that the assay was precise and in line with the China Food and Drug Administration guidance. The assay has been successfully applied to determine the content of berberine hydrochloride and total glucosides of paeony in “fufang huangliansu” obtained from two pharmaceutical companies. This finding indicates that this 1 H NMR method has the potential as a reliable method for quality control of Chinese patent medicines containing berberine. Graphical abstract
研究领域:
药学
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分析化学
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中医药
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Nanoscale Research Letters
·
2019
·Vol. 14
·期 1
·1-15
·
IF 3.159
Protsak Iryna S.,Morozov Yevhenii M.,Dong Wen,Le Zichun,Zhang Dong,Henderson Ian M.
Abstract Three poly(organosiloxanes) (hydromethyl-, dimethyl-, and epoxymethylsiloxane) of different chain lengths and pendant groups and their mixtures of dimethyl (DMC) or diethyl carbonates (DEC) were applied in the modification of fumed silica nanoparticles (FSNs). The resulting modified silicas were studied in depth using 29 Si, 1 H, and 13 C solid-state NMR spectroscopy, elemental analysis, and nitrogen adsorption-desorption (BET) analysis. The obtained results reveal that the type of grafting, grafting density, and structure of the grafted species at the silica surface depend strongly on the length of organosiloxane polymer and on the nature of the “green” additive, DMC or DEC. The spectral changes observed by solid-state NMR spectroscopy suggest that the major products of the reaction of various organosiloxanes and their DMC or DEC mixtures with the surface are D (RR’Si(O 0.5 ) 2 ) and T (RSi(O 0.5 ) 3 ) organosiloxane units. It was found that shorter methylhydro (PMHS) and dimethylsiloxane (PDMS) and their mixtures with DMC or DEC form a denser coverage at the silica surface since S BET diminution is larger and grafting density is higher than the longest epoxymethylsiloxane (CPDMS) used for FSNs modification. Additionally, for FSNs modified with short organosiloxane PMHS/DEC and also medium organosiloxane PDMS/DMC, the dense coverage formation is accompanied by a greater reduction of isolated silanols, as shown by solid-state 29 Si NMR spectroscopy, in contrast to reactions with neat organosiloxanes. The surface coverage at FSNs with the longest siloxane (CPDMS) greatly improves with the addition of DMC or DEC. The data on grafting density suggest that molecules in the attached layers of FSNs modified with short PMHS and its mixture of DMC or DEC and medium PDMS and its mixture of DMC form a “vertical” orientation of the grafted methylhydrosiloxane and dimethylsiloxane chains, in contrast to the reaction with PDMS/DEC and epoxide methylsiloxane in the presence of DMC or DEC, which indicates a “horizontal” chain orientation of the grafted methyl and epoxysiloxane molecules. This study highlights the major role of solid-state NMR spectroscopy for comprehensive characterization of solid surfaces. Graphical abstract
研究领域:
材料科学
·
分析化学
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Journal of Physical Chemistry C
·
2021
·
IF 4.126
Bei-Bei Xu,Xiao-Meng You,Jing-Xian Dong,Xue-Lu Wang,Ye-Feng Yao
The nanoparticle size and crystal facet structure of supported noble-metal photocatalysts are two critical factors affecting their activity and selectivity in alcohol reforming processes. Moreover, these effects are often intertwined and remain poorly understood at a fundamental level owing to the complexity of the reaction conditions at the solid–liquid interface. This is addressed in the present work by applying an operando 1H nuclear magnetic resonance spectroscopy method to investigate the detailed relationships between the nanoparticle size and facet structure of supported Pt graphitic carbon nitride photocatalysts and the selectivity and reaction rates of methanol and ethanol reforming products. The results demonstrate that relatively small Pt nanoparticles with no discernible Pt(111) crystal facets have high selectivity and efficiency for producing reforming products with a low degree of polymerization (e.g., aldehydes, hemiacetals, and acids), while relatively large nanoparticles with obvious Pt(111) crystal facets tend to produce reforming products with an increased degree of polymerization (e.g., acetals, ethers, and esters). The results clearly demonstrate that the degree of polymerization and the reforming pathways for methanol and ethanol molecules can be adjusted effectively by manipulating the size and crystal facets of the supported Pt nanoparticles, and these effects may be generally applicable to more complex alcohols of the form CH3(CH2)nOH (n > 1).
研究领域:
催化化学
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材料科学
·
表面科学
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SEPARATION AND PURIFICATION TECHNOLOGY
·
2026
·
IF 9.1
Xiujia You,Hanmin Zhang,Hongjun Lin
Membrane fouling limits the dewatering efficiency of forward osmosis (FO) for waste sludge (WS). Industrial waste sludge (IWS), due to prevalent heavy metals with high binding affinity for polysaccharides, favors severe membrane fouling. Understanding this fouling behavior is crucial for broader FO application in sludge dewatering. This study systematically investigated the fouling mechanism in a copper(II)‑sodium alginate (Cu(II)-SA) model system during FO from a novel perspective of water-state distribution. Filtration tests showed a unimodal filtration resistance ( R ) of SA-Cu(II) solutions with increasing Cu(II) (0–1.5 mM), peaking at 0.5 mM Cu(II). Density Functional Theory (DFT) simulation revealed that above 0.5 mM Cu(II), intramolecular coordination arising from excess Cu(II) drove the conformational transition of SA-Cu(II) complexes from linear-porous structures to compact flocs. Low-field nuclear magnetic resonance (NMR) revealed that interstitial water peaked at 0.5 mM Cu(II) due to high surface tension and abundant porosity. Conversely, vicinal and mobile water increased above 0.5 mM Cu(II) because of interstitial water release upon compaction and increased surface polarity. Bound water (the sum of interstitial and vicinal water) was identified as the primary driver of unimodal R , a conclusion supported by (1) an extremely significant Pearson correlation between R and bound water ( p < 0.001), and (2) filtration thermodynamics quantifying that bound water-induced water potential gap accounted for 91.9% of R . These findings establish a novel framework for understanding heavy metal-induced polysaccharide fouling in FO and provide critical insights for developing effective membrane fouling control strategies for FO applications.
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Journal of Materials Chemistry A
·
2020
·Vol. 9
·期 7
·3985-3994
·
IF 11.301
Ruidi Wang,Bei-Bei Xu,Jiachen Wang,Xue Lu Wang,Ye-Feng Yao
The relationship between the structural characteristics and photocatalytic reaction mechanisms of graphitic carbon nitride (g-C3N4) still remains unclarified at the molecular level, which severely hinders the further development of this field. The present study addresses this issue by employing an innovative strategy to investigate the relationship between the H-containing structures of g-C3N4 and its water splitting properties. The exchangeable and unexchangeable protons of the H-containing groups of g-C3N4 were differentiated by selective deuteration, providing a way to distinguish the hydrophilic and relatively non-hydrophilic H-containing groups of g-C3N4. A combination of advanced solid-state NMR approaches reveals that amino group defects (CN2(NHx)) on the C–N skeleton of the photocatalyst likely serve as hydrophilic active sites for facilitating the photocatalytic hydrogen evolution reaction. Accordingly, the newly synthesized g-C3N4 sample having a high concentration of CN2(NHx) by design demonstrates an enhanced H2 yield by a factor of 17 compared to that of pure g-C3N4.
研究领域:
材料化学
·
光催化
·
固体核磁共振
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表面科学
·
能源材料
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JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2026
·
IF 6.7
Sen Guo,Jing Gao,Yu Zhang,Jinchang Xiang,Haoyu Li,Wei Zhou,Tianchen Ma,Lu Bai,Naisheng Bai,Wei Cao
In-depth chemical characterization provides key fingerprints for honey authentication. An integrated approach combining UHPLC-Q-TOF/MS-based molecular networking (MN) with HSQC NMR-based small molecule accurate recognition technology (SMART) was applied to characterize the chemical profile of Apis cerana honey from the Qinling Mountains. Twenty-eight metabolites were identified, with alkaloids and lipids being the most abundant. Targeted isolation of predominant fractions yielded four alkaloids (lumichrome, chestnutamide, deoxyvascinone, and 2-quinolone), one ionone derivative (plasiaticine I), and one ester (cetyl triacontanoate), all first reported in A. cerana honey as potential markers. 1H NMR-based metabolomics coupled with OPLS-DA showed 13 unifloral honeys clustered by botanical origin. With this model, characteristic NMR signals of A. cerana honey (δH 2.28 [t], 3.45 [s], 4.05 [t] ppm) were identified, among which the two triplets match the oxygenated methylene of the isolated compounds. These findings clarify the chemical basis of A. cerana honey and provide an integrated approach for authentication.
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