The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,...The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,and O-C(=O)-NCS being trans,cis,and cis arranged,respectively)and GCC(gauche,cis,and cis arrangement of the C-C-O-C,C-O-C=O,and O-C(=O)-NCS)have been measured and assigned.The measurements of13C,15N and34S mono-substituted species of the two conformers have also been performed.The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and14N quadrupole coupling constants,which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate.For conformer TCC,the values of Pcckeep constant upon isotopic substitution,indicating that the heavy atoms of TCC are effectively located in the ab plane.展开更多
Capillary electrophoresis （CE） coupled with mass spectrometry （MS） with a sheath liquid interface is nowadays recognized as a powerful separation technique for drugs and metabolites analysis in human urine and can...Capillary electrophoresis （CE） coupled with mass spectrometry （MS） with a sheath liquid interface is nowadays recognized as a powerful separation technique for drugs and metabolites analysis in human urine and can be applied in numerous fields such as clinical toxicology, drug substitution monitoring, forensic sciences and antidoping. With an acidic background electrolyte containing 15 mM ammonium formate at pH 2.5 and a sheath liquid consisting in a mixture of isopropanol/water （50：50, v/v） with 0.5% formic acid, CE-ESI-MS in positive mode demonstrated excellent performance for simultaneous analysis of basic drugs of abuse and metabolites in urine （e.g. cocaine, amphetamine, morphine and phase II metabolites）. To achieve the desired level of sensitivity, two injection modes and three sample pre-treatments were evaluated. The detection of basic drugs and phase Ⅱ metabolites in diluted urine was achieved at concentrations above 1μg/mL. In order to enhance sensitivity, a sample preparation was required. A liquid-liquid extraction （LLE） was compared with solid-phase extraction. LLE was performed at alkaline pH and samples were electrokinetically injected. A chemometric approach （Doehlert design） was carried out in order to determine optimized injection parameters. Limits of detection （LOD） down to 10 ng/mL were reached with field-amplified sample injection but phase II metabolites were not extracted. Therefore, instead of LLE a SPE was performed on C 18 sorbent, and elution fraction after washing step containing phase Ⅱ metabolites was loaded on mixed-mode anion exchanger cartridges. After electrokinetic injection, this two-step SPE allowed LOD ca. 10 ng/mL for drugs and phase Ⅱ metabolites.展开更多
Glacier length is a key morphological element that has many glaciological applications; however, it is often difficult to determine, especially for glaciers that cover larger spatial areas or those that exhibit freque...Glacier length is a key morphological element that has many glaciological applications; however, it is often difficult to determine, especially for glaciers that cover larger spatial areas or those that exhibit frequent temporal change. In this paper, we describe a new Arc GIS-based method that can derive glacier flow lines for determining glacier length based on digital elevation model and glacier outlines. This method involves(1) extraction of the highest and lowest points on a glacier,(2) calculation of 10-m contour lines on the glacier from 10 m to 100 m height, and(3) connection of the midpoints of each contour line with the highest and the lowest points in order to create a flow line, which is subsequently smoothed. In order to assess the reliability of this method, we tested the algorithm's results against flow lines calculated using field measurements, analysing data from the Chinese Glacier Inventory, and manual interpretation. These data showed that the new automated method is effective in deriving glacier flow lines when contour lines are relatively large; in particular, when they are between 70 m and 100 m. Nonetheless, a key limitation of the algorithm is the requirement to automatically delete repeated and closed curves in the pre-treatment processes. In addition to calculating glacier flow lines for derivation of glacier length, this method also can be used to effectively determine glacier terminus change.展开更多
According to the regulations of the People＇s Republic of China national standard as the basis, on the part of chemical industry product quality inspection and analysis of the implementation of computer management has...According to the regulations of the People＇s Republic of China national standard as the basis, on the part of chemical industry product quality inspection and analysis of the implementation of computer management has developed a set of software applications, the software in chemical products quality inspection and analysis of the means of management is an innovation. The software functions, can automatically process data, judge the product grade, quality analysis, objective and fair, convenient, fast, accurate, stable, practical, and easy to popularize.展开更多
Diphenyl-tetrazole-5-thione has been synthesized and characterized by X-ray diffraction analysis and FTIR spectra. The extended MO calculations by using density functional theory (DFT) and self-consistent field molecu...Diphenyl-tetrazole-5-thione has been synthesized and characterized by X-ray diffraction analysis and FTIR spectra. The extended MO calculations by using density functional theory (DFT) and self-consistent field molecular orbital Hartree-Fock theory with 6-31gG* basis set were carried out. The optimized structure and atomic charge distributions have been investi- gated, showing the exocyclic sulfur atom has the biggest negative charge value and this site is the most likely site of protonation and methylation as well as the potential coordination site with metallic ions. The predicted harmonic vibration frequencies are compared to the experimental values. On the basis of vibrational analyses, the thermodynamic properties of this compound at different temperature have been calculated, revealing the correlations between C0p, m, S0m, H0m and temperature.展开更多
A metabonomic approach was undertaken in order to detect urinary endogenous and exogenous metabolites and to evaluate the effects of passive exposure to cigarette sidestream smoke on rats. Urinary samples from three g...A metabonomic approach was undertaken in order to detect urinary endogenous and exogenous metabolites and to evaluate the effects of passive exposure to cigarette sidestream smoke on rats. Urinary samples from three groups of rats were determined including control rats, rats treated with blended cigarettes(nonmenthol cigarettes) and rats treated with menthol cigarettes. The total urinary 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol(NNAL), total 1-hydroxypyrene(1-HOP) and 3-hydroxybenzo[a] pyrene(3-HOBaP) were determined for assessing exposure to cigarette sidestream smoke toxins. Urinary endogenous metabolites in the three groups of rats were also analyzed and the data were processed by chemometrics. Eleven endogenous metabolites were found and identified. Their relative levels were compared among the three groups. The results show that cigarette sidestream smoke has complex effect on rats. Blended cigarette group makes difference to menthol cigarette group in the rats' urinary metabolic changes. Menthol adding to cigarettes has positive and negative effects on rats, respectively. The urinary metabolic profiling of menthol cigarette group is closer to that of control group.展开更多
基金The support from the National Natural Science Foundation of China(No.22273009)Chongqing University。
文摘The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,and O-C(=O)-NCS being trans,cis,and cis arranged,respectively)and GCC(gauche,cis,and cis arrangement of the C-C-O-C,C-O-C=O,and O-C(=O)-NCS)have been measured and assigned.The measurements of13C,15N and34S mono-substituted species of the two conformers have also been performed.The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and14N quadrupole coupling constants,which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate.For conformer TCC,the values of Pcckeep constant upon isotopic substitution,indicating that the heavy atoms of TCC are effectively located in the ab plane.
文摘Capillary electrophoresis （CE） coupled with mass spectrometry （MS） with a sheath liquid interface is nowadays recognized as a powerful separation technique for drugs and metabolites analysis in human urine and can be applied in numerous fields such as clinical toxicology, drug substitution monitoring, forensic sciences and antidoping. With an acidic background electrolyte containing 15 mM ammonium formate at pH 2.5 and a sheath liquid consisting in a mixture of isopropanol/water （50：50, v/v） with 0.5% formic acid, CE-ESI-MS in positive mode demonstrated excellent performance for simultaneous analysis of basic drugs of abuse and metabolites in urine （e.g. cocaine, amphetamine, morphine and phase II metabolites）. To achieve the desired level of sensitivity, two injection modes and three sample pre-treatments were evaluated. The detection of basic drugs and phase Ⅱ metabolites in diluted urine was achieved at concentrations above 1μg/mL. In order to enhance sensitivity, a sample preparation was required. A liquid-liquid extraction （LLE） was compared with solid-phase extraction. LLE was performed at alkaline pH and samples were electrokinetically injected. A chemometric approach （Doehlert design） was carried out in order to determine optimized injection parameters. Limits of detection （LOD） down to 10 ng/mL were reached with field-amplified sample injection but phase II metabolites were not extracted. Therefore, instead of LLE a SPE was performed on C 18 sorbent, and elution fraction after washing step containing phase Ⅱ metabolites was loaded on mixed-mode anion exchanger cartridges. After electrokinetic injection, this two-step SPE allowed LOD ca. 10 ng/mL for drugs and phase Ⅱ metabolites.
基金supported by the National Science Foundation of China (grant Nos. 41271024, 41444430204, and J1210065)the Fundamental Research Funds for the Central Universities (Nos. lzujbky-2016-266 and lzujbky2016-270)
文摘Glacier length is a key morphological element that has many glaciological applications; however, it is often difficult to determine, especially for glaciers that cover larger spatial areas or those that exhibit frequent temporal change. In this paper, we describe a new Arc GIS-based method that can derive glacier flow lines for determining glacier length based on digital elevation model and glacier outlines. This method involves(1) extraction of the highest and lowest points on a glacier,(2) calculation of 10-m contour lines on the glacier from 10 m to 100 m height, and(3) connection of the midpoints of each contour line with the highest and the lowest points in order to create a flow line, which is subsequently smoothed. In order to assess the reliability of this method, we tested the algorithm's results against flow lines calculated using field measurements, analysing data from the Chinese Glacier Inventory, and manual interpretation. These data showed that the new automated method is effective in deriving glacier flow lines when contour lines are relatively large; in particular, when they are between 70 m and 100 m. Nonetheless, a key limitation of the algorithm is the requirement to automatically delete repeated and closed curves in the pre-treatment processes. In addition to calculating glacier flow lines for derivation of glacier length, this method also can be used to effectively determine glacier terminus change.
文摘According to the regulations of the People＇s Republic of China national standard as the basis, on the part of chemical industry product quality inspection and analysis of the implementation of computer management has developed a set of software applications, the software in chemical products quality inspection and analysis of the means of management is an innovation. The software functions, can automatically process data, judge the product grade, quality analysis, objective and fair, convenient, fast, accurate, stable, practical, and easy to popularize.
基金the National Natural Science Foundation of China (No. 50372028) and Natural Science Foundation of Jiangsu Province (03KJD150053)
文摘Diphenyl-tetrazole-5-thione has been synthesized and characterized by X-ray diffraction analysis and FTIR spectra. The extended MO calculations by using density functional theory (DFT) and self-consistent field molecular orbital Hartree-Fock theory with 6-31gG* basis set were carried out. The optimized structure and atomic charge distributions have been investi- gated, showing the exocyclic sulfur atom has the biggest negative charge value and this site is the most likely site of protonation and methylation as well as the potential coordination site with metallic ions. The predicted harmonic vibration frequencies are compared to the experimental values. On the basis of vibrational analyses, the thermodynamic properties of this compound at different temperature have been calculated, revealing the correlations between C0p, m, S0m, H0m and temperature.
基金Project(20805045)supported by National Natural Science Foundation of China
文摘A metabonomic approach was undertaken in order to detect urinary endogenous and exogenous metabolites and to evaluate the effects of passive exposure to cigarette sidestream smoke on rats. Urinary samples from three groups of rats were determined including control rats, rats treated with blended cigarettes(nonmenthol cigarettes) and rats treated with menthol cigarettes. The total urinary 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol(NNAL), total 1-hydroxypyrene(1-HOP) and 3-hydroxybenzo[a] pyrene(3-HOBaP) were determined for assessing exposure to cigarette sidestream smoke toxins. Urinary endogenous metabolites in the three groups of rats were also analyzed and the data were processed by chemometrics. Eleven endogenous metabolites were found and identified. Their relative levels were compared among the three groups. The results show that cigarette sidestream smoke has complex effect on rats. Blended cigarette group makes difference to menthol cigarette group in the rats' urinary metabolic changes. Menthol adding to cigarettes has positive and negative effects on rats, respectively. The urinary metabolic profiling of menthol cigarette group is closer to that of control group.
