In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the re...In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes.展开更多
A general prediction model for seven heavy metals was established using the heavy metal contents of 207soil samples measured by a portable X-ray fluorescence spectrometer(XRF)and six environmental factors as model cor...A general prediction model for seven heavy metals was established using the heavy metal contents of 207soil samples measured by a portable X-ray fluorescence spectrometer(XRF)and six environmental factors as model correction coefficients.The eXtreme Gradient Boosting(XGBoost)model was used to fit the relationship between the content of heavy metals and environment characteristics to evaluate the soil ecological risk of the smelting site.The results demonstrated that the generalized prediction model developed for Pb,Cd,and As was highly accurate with fitted coefficients(R^(2))values of 0.911,0.950,and 0.835,respectively.Topsoil presented the highest ecological risk,and there existed high potential ecological risk at some positions with different depths due to high mobility of Cd.Generally,the application of machine learning significantly increased the accuracy of pXRF measurements,and identified key environmental factors.The adapted potential ecological risk assessment emphasized the need to focus on Pb,Cd,and As in future site remediation efforts.展开更多
We have established a set of laboratory measurements which is used for capturing element gammma spectrum. Standard captured gamma ray spectra for ten elements, including Si, Ca, Fe, are obtained using the measurements...We have established a set of laboratory measurements which is used for capturing element gammma spectrum. Standard captured gamma ray spectra for ten elements, including Si, Ca, Fe, are obtained using the measurements for the first time in China. We also simulated the capture gamma ray spectra of the ten elements using Monte Carlo methodology with the same parameters of our experimental measurements. Comparing the experiment and simulation results with the data from the International Atomic Energy Agency＇s Nuclear Data Center, we obtained the standard captured gamma ray spectra of the ten elements, which, as calibration spectra, are used to calibrate the raw spectrum in data processing. This method solved the key problem during the conversion from the original measuring spectrum to the yield of each element in the data processing. The method can effectively improve the accuracy of the element yield calculation.展开更多
The morphologies, sizes, compositions and volume fractions of dendritic phases in in situ Ti-based metallic glass matrix composites （MGMCs） containing beryllium （Be） with the nominal composition of Tia7Zr19Cu5V12B...The morphologies, sizes, compositions and volume fractions of dendritic phases in in situ Ti-based metallic glass matrix composites （MGMCs） containing beryllium （Be） with the nominal composition of Tia7Zr19Cu5V12Be17 （mole fraction, %） were investigated using XRD, SEM, EBSD, TEM, EDS and three-dimensional reconstruction method. Moreover, visualized at the nanoscale, Be distribution is confirmed to be only present in the matrix using scanning transmission electron microscopy-electron energy loss spectroscopy （STEM-EELS）. Based on these findings, it has been obtained that the accurate chemical compositions are Wi28.3Zr19.7Cu8V6.4Be37.6 （mole fraction, %） for glass matrix and Wi62.nZr18.aCu2.6V16.6 （mole fraction, %） for the dendritic phases, and the volume fractions are 38.5% and 61.5%, respectively. It is believed that the results are of particular importance for the designing of Be-containing MGMCs.展开更多
[Objective] The aim was to optimize experimental conditions of Gala apple NIR（Near Infrared）spectroscopy acquisition through study on the accuracy of NIR spectroscopy information under different influence factors.[M...[Objective] The aim was to optimize experimental conditions of Gala apple NIR（Near Infrared）spectroscopy acquisition through study on the accuracy of NIR spectroscopy information under different influence factors.[Method]Gala apple was taken as the experimental material,and FieldSpec3 spectrometer（Analytical Spectral Device Company,America）was employed to acquire the NIR spectroscopy at room temperature.Then,the effects of different conditions including the environmental stray light,instrument stability,different distance,different chromatic aberration,different sites and different shelf-life on spectroscopy acquisition were investigated.[Result]The stray light had a significant effect on the visible light region of NIR spectroscopy;FieldSpec3 spectrometer had higher stability in 9 h;the measure distance of 2.5-12.5 mm could obtain good repeatability of absorbance;the effects of different chromatic aberration of the same apple on spectra was acceptable;the spectral stability of equatorial plane of the apple was better than those of the bottom and stalk;at room temperature;different shelf-life could make significant influence to NIR spectroscopy of the apple simple.[Conclusion]This study will provide reference for the researchers and analysis workers of apple NIR spectroscopy.展开更多
Aim To establish an RP-HPLC method for simultaneous determination of 2＂-O-rhamnosyl vitexin and vitexin in Chinese hawthorn leaf and its extract. Methods Chromatography was carfled out on Kromasil C18 column （250 mm...Aim To establish an RP-HPLC method for simultaneous determination of 2＂-O-rhamnosyl vitexin and vitexin in Chinese hawthorn leaf and its extract. Methods Chromatography was carfled out on Kromasil C18 column （250 mm × 4.6 mm, 5 μm）, using THF-CH3CN-H2O-H3PO4 （30 ： 5： 125 ： 0. 1） as the mobile phase at a flow rate of 1.0 mL·min^-1. The UV detection wavelength was 270 nm. Results The linear range of 2＂-O-rhamnosyl vitexin and vitexin were 0. 106 4 μg - 2. 1280 μg （ r =0. 999 1 ） and 0. 139 2μg - 2. 784 0 μg （ r =0. 999 3 ）, respectively. The average recoveries of 2＂-O-rhamnosyl vitexin and vitexin in Chinese hawthorn leaf were 99.2% （ RSD = 2.80%, n = 6） and 100.6% （ RSD = 2.84%, n = 6）, respectively. Conclusion This method is reproducible, simple, precise, and rapid for simultaneous determination of 2＂-O-rhamnosyl vitexin and vitexin in Chinese hawthorn leaf and its extract, thereby providinge the basis for quality specification of Chinese hawthorn leaf and its extract.展开更多
基金This research was supported by the National Natural Science Foundation of China(10771095)the Guangxi Science Foundation(0575052,0640070,0832107)+1 种基金the Innovation Project of Guangxi Graduate Education(2007106030701 M15)the Scientifc Research Foundation of Guangxi Educational Committee(200707LX233).
文摘In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes.
基金financially supported from the National Key Research and Development Program of China(No.2019YFC1803601)the Fundamental Research Funds for the Central Universities of Central South University,China(No.2023ZZTS0801)+1 种基金the Postgraduate Innovative Project of Central South University,China(No.2023XQLH068)the Postgraduate Scientific Research Innovation Project of Hunan Province,China(No.QL20230054)。
文摘A general prediction model for seven heavy metals was established using the heavy metal contents of 207soil samples measured by a portable X-ray fluorescence spectrometer(XRF)and six environmental factors as model correction coefficients.The eXtreme Gradient Boosting(XGBoost)model was used to fit the relationship between the content of heavy metals and environment characteristics to evaluate the soil ecological risk of the smelting site.The results demonstrated that the generalized prediction model developed for Pb,Cd,and As was highly accurate with fitted coefficients(R^(2))values of 0.911,0.950,and 0.835,respectively.Topsoil presented the highest ecological risk,and there existed high potential ecological risk at some positions with different depths due to high mobility of Cd.Generally,the application of machine learning significantly increased the accuracy of pXRF measurements,and identified key environmental factors.The adapted potential ecological risk assessment emphasized the need to focus on Pb,Cd,and As in future site remediation efforts.
基金sponsored by the National S&T Major Special Project(No. 2011ZX05020-008)
文摘We have established a set of laboratory measurements which is used for capturing element gammma spectrum. Standard captured gamma ray spectra for ten elements, including Si, Ca, Fe, are obtained using the measurements for the first time in China. We also simulated the capture gamma ray spectra of the ten elements using Monte Carlo methodology with the same parameters of our experimental measurements. Comparing the experiment and simulation results with the data from the International Atomic Energy Agency＇s Nuclear Data Center, we obtained the standard captured gamma ray spectra of the ten elements, which, as calibration spectra, are used to calibrate the raw spectrum in data processing. This method solved the key problem during the conversion from the original measuring spectrum to the yield of each element in the data processing. The method can effectively improve the accuracy of the element yield calculation.
基金Project(11374028)supported by the National Natural Science Foundation of ChinaProject supported by the Cheung Kong Scholars Program of China
文摘The morphologies, sizes, compositions and volume fractions of dendritic phases in in situ Ti-based metallic glass matrix composites （MGMCs） containing beryllium （Be） with the nominal composition of Tia7Zr19Cu5V12Be17 （mole fraction, %） were investigated using XRD, SEM, EBSD, TEM, EDS and three-dimensional reconstruction method. Moreover, visualized at the nanoscale, Be distribution is confirmed to be only present in the matrix using scanning transmission electron microscopy-electron energy loss spectroscopy （STEM-EELS）. Based on these findings, it has been obtained that the accurate chemical compositions are Wi28.3Zr19.7Cu8V6.4Be37.6 （mole fraction, %） for glass matrix and Wi62.nZr18.aCu2.6V16.6 （mole fraction, %） for the dendritic phases, and the volume fractions are 38.5% and 61.5%, respectively. It is believed that the results are of particular importance for the designing of Be-containing MGMCs.
基金Supported by Transformation Project for Agricultural Science and Technology Achievements from Science and Technology Ministry(2009GB23260457)~~
文摘[Objective] The aim was to optimize experimental conditions of Gala apple NIR（Near Infrared）spectroscopy acquisition through study on the accuracy of NIR spectroscopy information under different influence factors.[Method]Gala apple was taken as the experimental material,and FieldSpec3 spectrometer（Analytical Spectral Device Company,America）was employed to acquire the NIR spectroscopy at room temperature.Then,the effects of different conditions including the environmental stray light,instrument stability,different distance,different chromatic aberration,different sites and different shelf-life on spectroscopy acquisition were investigated.[Result]The stray light had a significant effect on the visible light region of NIR spectroscopy;FieldSpec3 spectrometer had higher stability in 9 h;the measure distance of 2.5-12.5 mm could obtain good repeatability of absorbance;the effects of different chromatic aberration of the same apple on spectra was acceptable;the spectral stability of equatorial plane of the apple was better than those of the bottom and stalk;at room temperature;different shelf-life could make significant influence to NIR spectroscopy of the apple simple.[Conclusion]This study will provide reference for the researchers and analysis workers of apple NIR spectroscopy.
文摘Aim To establish an RP-HPLC method for simultaneous determination of 2＂-O-rhamnosyl vitexin and vitexin in Chinese hawthorn leaf and its extract. Methods Chromatography was carfled out on Kromasil C18 column （250 mm × 4.6 mm, 5 μm）, using THF-CH3CN-H2O-H3PO4 （30 ： 5： 125 ： 0. 1） as the mobile phase at a flow rate of 1.0 mL·min^-1. The UV detection wavelength was 270 nm. Results The linear range of 2＂-O-rhamnosyl vitexin and vitexin were 0. 106 4 μg - 2. 1280 μg （ r =0. 999 1 ） and 0. 139 2μg - 2. 784 0 μg （ r =0. 999 3 ）, respectively. The average recoveries of 2＂-O-rhamnosyl vitexin and vitexin in Chinese hawthorn leaf were 99.2% （ RSD = 2.80%, n = 6） and 100.6% （ RSD = 2.84%, n = 6）, respectively. Conclusion This method is reproducible, simple, precise, and rapid for simultaneous determination of 2＂-O-rhamnosyl vitexin and vitexin in Chinese hawthorn leaf and its extract, thereby providinge the basis for quality specification of Chinese hawthorn leaf and its extract.
