Elemental analysis,nuclear magnetic resonance carbon spectroscopy(^(13)C-NMR),X-ray photoelectron spectroscopy(XPS)and Fourier transform infrared spectroscopy(FTIR)experiments were carried out to determine the existen...Elemental analysis,nuclear magnetic resonance carbon spectroscopy(^(13)C-NMR),X-ray photoelectron spectroscopy(XPS)and Fourier transform infrared spectroscopy(FTIR)experiments were carried out to determine the existence of aromatic structure,heteroatom structure and fat structure in coal.MS(materials studio)software was used to optimize and construct a 3D molecular structure model of coal.A method for establishing a coal molecular structure model was formed,which was“determination of key structures in coal,construction of planar molecular structure model,and optimization of three-dimensional molecular structure model”.The structural differences were compared and analyzed.The results show that with the increase of coal rank,the dehydrogenation of cycloalkanes in coal is continuously enhanced,and the content of heteroatoms in the aromatic ring decreases.The heteroatoms and branch chains in the coal are reduced,and the structure is more orderly and tight.The stability of the structure is determined by theπ-πinteraction between the aromatic rings in the nonbonding energy EN.Key Stretching Energy The size of EB determines how tight the structure is.The research results provide a method and reference for the study of the molecular structure of medium and high coal ranks.展开更多
The level of chemical oxygen demand(COD)is an important index to evaluate whether sewage meets the discharge requirements,so corresponding tests should be carried out before discharge.Fourier transform infrared spectr...The level of chemical oxygen demand(COD)is an important index to evaluate whether sewage meets the discharge requirements,so corresponding tests should be carried out before discharge.Fourier transform infrared spectroscopy(FTIR)and attenuated total reflectance(ATR)can detect COD in sewage effectively,which has advantages over conventional chemical analysis methods.And the selection of characteristic bands was one of the key links in the application of FTIR/ATR spectroscopy.In this work,based on the moving window partial least-squares(MWPLS)regression to select a characteristic wavelength,a method of equivalent wavelength selection was proposed combining with paired t-test equivalent concept.The results showed that the prediction effect of the selected wavelength was very close to that of the MWPLS method,while the number of wavelength points was much smaller.SEPAve,RP,Ave,SEPStd,and RP,Std which characterized the modeling effect were 26.3 mg L^-1,0.969,3.49 mg L^-1,and 0.006,respectively.The validation effect V-SEP and V-RP were 28.64 mg L^-1 and 0.960,respectively.The selected waveband was between 1809 cm^-1 and 1568 cm^-1.The method was of more reference value for the design of FTIR/ATR spectral instrument for COD detection.展开更多
FTIR spectroscopy in combination with a diamond tipped attenuated total reflectance （ATR） immersion probe was utilized to study in situ the copolymerization of butadiene （Bd） and isoprene （Ip） with neodymium-bas...FTIR spectroscopy in combination with a diamond tipped attenuated total reflectance （ATR） immersion probe was utilized to study in situ the copolymerization of butadiene （Bd） and isoprene （Ip） with neodymium-based catalyst in hexane. The relationship between the signal intensity of monomer and its concentration was investigated. The kinetic study of copolymerization of Bd and Ip was further conducted, and the monomer reactivity ratios were determined via in situ ATR FTIR. The signal band at 1010 cm^-1 was assigned to wagging vibration of Bd and its intensity was proportional to Bd concentration （[Bd]） in the range of 0.46-3.88 mol.L^-1. The signal bands at 890 and 989 cm^-1 were assigned to wagging vibration of Ip and the signal intensity was also proportional to Ip concentration （[Ip]） in the range of 0.08-4.73 mol·L^-1 at 890 cm^-1 and 0.08-7.49 mol·L^-1 at 989 cm^-1, respectively. Thus the signal band at 1010 cm^-1 was chosen to monitor Bd concentration and bands at 989 and 890 cm^-1 to monitor Ip concentration during the copolymerization, respectively. It was demonstrated that the conversions of Bd and Ip calculated from FTIR data agreed very well with those obtained gravimetrically. The poiymerization rates were first order with respect to both [Bd] and [Ip], respectively at different polymerization temperatures. The apparent propagation activation energy for Bd and Ip could be determined to be 54.4 kJ·mol^-1 and 57.7 kJ·mol^-1, respectively. The monomer reactivity ratios were calculated to be 1.08 for Bd （rBd） and 0.48 for IP （rIp） based on FTIR data. The Bd-Ip copolymer products with random sequence could be obtained with only one glass transition temperature.展开更多
The surface density changes of the central region of the sites treated by using the CO_2 laser-based non-evaporative damage mitigation for fused silica are investigated by attenuated total reflectance-Fourier transfor...The surface density changes of the central region of the sites treated by using the CO_2 laser-based non-evaporative damage mitigation for fused silica are investigated by attenuated total reflectance-Fourier transform infrared spectroscopy（ATR-FTIR）.The ATR-FTIR peak shifts of the treated sites of fused silica are monitored to determine the changes of the corresponding density.For the quenching treated sites,the surface density is increased by（0.24±0.01）%compared with the initial density but the laser annealing by the exposure of a power ramp down after damage mitigation effectively suppresses the structural changes of treated sites,which could reduce the increase of the corresponding density to（0.08±0.01）%.The results provide sufficient evidence that the laser annealing by a power ramp down after damage mitigation has a positive effect on the control of the structural change induced by CO_2 laser-based damage mitigation.展开更多
<p> Lopinavir is an antiretroviral of the protease inhibitor class (Figure 1 <span style="display:none;" id="__kindeditor_bookmark_end_3__"></span>and Figure 2). It is used agains...<p> Lopinavir is an antiretroviral of the protease inhibitor class (Figure 1 <span style="display:none;" id="__kindeditor_bookmark_end_3__"></span>and Figure 2). It is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir (lopinavir/ritonavir). In the current research, the stimulated ATR-FTIR biospectroscopy of liquid sample of Lopinavir was investigated. The stimulated ATR-FTIR diffractions emitted through focusing the second harmonic laser beam Nd:YAG into the sample were recorded by Echelle spectrometer and ICCD detector. Increasing the energy of laser beam from 2.6 (mJ) to 16 (mJ) led to increase in stimulated ATR-FTIR signal but after breakdown threshold of liquid sample, further increasing energy led to the decrease in stimulating ATR-FTIR signals and for energies higher than 20 (mJ), they were disappeared. </p>展开更多
Fourier transform infrared attenuated total reflectance （FTIR-ATR） spectroscopy was employed to characterize rapeseed oils. The spectral features of rapeseed oils were first investigated. Spectral data was processed...Fourier transform infrared attenuated total reflectance （FTIR-ATR） spectroscopy was employed to characterize rapeseed oils. The spectral features of rapeseed oils were first investigated. Spectral data was processed using principal component analysis （PCA） and linear discriminant analysis （LDA） to discriminate the oils from three cultivars of rapeseeds. As a result, 100% discrimination accuracy was obtained by LDA. Furthermore, the applicability of FTIR-ATR spectroscopy to characterize the changes of rapeseed oils caused by thermal treatment was studied. The rapeseed oil at 60 ℃ was regularly subjected to spectral measurement, and the spectral changes induced by thermal treatment were analyzed and discussed. This study had demonstrated the good performance of FTIR-ATR spectroscopy in characterizing rapeseed oils.展开更多
Comparison of the ATR-FITR spectra of nature and artificial leather shows that their feature peak positions do not overlap,By analysing their spectra and their corresponding second derivative infrared spectra we can d...Comparison of the ATR-FITR spectra of nature and artificial leather shows that their feature peak positions do not overlap,By analysing their spectra and their corresponding second derivative infrared spectra we can discriminate them easily.Analysis and discrimination of leather products by ATR-FTIR is an accurate,sensitive,quick method.展开更多
基金supported by the National Natural Science Foundation of China(41872174 and 42072189)the Program for Innovative Research Team(in Science and Technology)in the Universities of Henan Province,China(21IRTSTHN007)the Program for Innovative Research Team(in Science and Technology)of Henan Polytechnic University(T2020-4)。
文摘Elemental analysis,nuclear magnetic resonance carbon spectroscopy(^(13)C-NMR),X-ray photoelectron spectroscopy(XPS)and Fourier transform infrared spectroscopy(FTIR)experiments were carried out to determine the existence of aromatic structure,heteroatom structure and fat structure in coal.MS(materials studio)software was used to optimize and construct a 3D molecular structure model of coal.A method for establishing a coal molecular structure model was formed,which was“determination of key structures in coal,construction of planar molecular structure model,and optimization of three-dimensional molecular structure model”.The structural differences were compared and analyzed.The results show that with the increase of coal rank,the dehydrogenation of cycloalkanes in coal is continuously enhanced,and the content of heteroatoms in the aromatic ring decreases.The heteroatoms and branch chains in the coal are reduced,and the structure is more orderly and tight.The stability of the structure is determined by theπ-πinteraction between the aromatic rings in the nonbonding energy EN.Key Stretching Energy The size of EB determines how tight the structure is.The research results provide a method and reference for the study of the molecular structure of medium and high coal ranks.
基金This work was financially supported by the Natural Science Foundation of Hainan Province(417087)the Key Research and Development Program of Hainan Province(ZDYF2018007)Research Fund for Advanced Talents of Hainan University(No.kyqd1577).
文摘The level of chemical oxygen demand(COD)is an important index to evaluate whether sewage meets the discharge requirements,so corresponding tests should be carried out before discharge.Fourier transform infrared spectroscopy(FTIR)and attenuated total reflectance(ATR)can detect COD in sewage effectively,which has advantages over conventional chemical analysis methods.And the selection of characteristic bands was one of the key links in the application of FTIR/ATR spectroscopy.In this work,based on the moving window partial least-squares(MWPLS)regression to select a characteristic wavelength,a method of equivalent wavelength selection was proposed combining with paired t-test equivalent concept.The results showed that the prediction effect of the selected wavelength was very close to that of the MWPLS method,while the number of wavelength points was much smaller.SEPAve,RP,Ave,SEPStd,and RP,Std which characterized the modeling effect were 26.3 mg L^-1,0.969,3.49 mg L^-1,and 0.006,respectively.The validation effect V-SEP and V-RP were 28.64 mg L^-1 and 0.960,respectively.The selected waveband was between 1809 cm^-1 and 1568 cm^-1.The method was of more reference value for the design of FTIR/ATR spectral instrument for COD detection.
基金supported by the National 863 program(No.2006AA03Z552)the National Natural Science Foundation of China(No.50903003)China Petroleum Chemical Corp.(SINOPEC)and Program for Changjiang Scholars and Innovative Research Teams in Universities(IRT0706)
文摘FTIR spectroscopy in combination with a diamond tipped attenuated total reflectance （ATR） immersion probe was utilized to study in situ the copolymerization of butadiene （Bd） and isoprene （Ip） with neodymium-based catalyst in hexane. The relationship between the signal intensity of monomer and its concentration was investigated. The kinetic study of copolymerization of Bd and Ip was further conducted, and the monomer reactivity ratios were determined via in situ ATR FTIR. The signal band at 1010 cm^-1 was assigned to wagging vibration of Bd and its intensity was proportional to Bd concentration （[Bd]） in the range of 0.46-3.88 mol.L^-1. The signal bands at 890 and 989 cm^-1 were assigned to wagging vibration of Ip and the signal intensity was also proportional to Ip concentration （[Ip]） in the range of 0.08-4.73 mol·L^-1 at 890 cm^-1 and 0.08-7.49 mol·L^-1 at 989 cm^-1, respectively. Thus the signal band at 1010 cm^-1 was chosen to monitor Bd concentration and bands at 989 and 890 cm^-1 to monitor Ip concentration during the copolymerization, respectively. It was demonstrated that the conversions of Bd and Ip calculated from FTIR data agreed very well with those obtained gravimetrically. The poiymerization rates were first order with respect to both [Bd] and [Ip], respectively at different polymerization temperatures. The apparent propagation activation energy for Bd and Ip could be determined to be 54.4 kJ·mol^-1 and 57.7 kJ·mol^-1, respectively. The monomer reactivity ratios were calculated to be 1.08 for Bd （rBd） and 0.48 for IP （rIp） based on FTIR data. The Bd-Ip copolymer products with random sequence could be obtained with only one glass transition temperature.
文摘The surface density changes of the central region of the sites treated by using the CO_2 laser-based non-evaporative damage mitigation for fused silica are investigated by attenuated total reflectance-Fourier transform infrared spectroscopy（ATR-FTIR）.The ATR-FTIR peak shifts of the treated sites of fused silica are monitored to determine the changes of the corresponding density.For the quenching treated sites,the surface density is increased by（0.24±0.01）%compared with the initial density but the laser annealing by the exposure of a power ramp down after damage mitigation effectively suppresses the structural changes of treated sites,which could reduce the increase of the corresponding density to（0.08±0.01）%.The results provide sufficient evidence that the laser annealing by a power ramp down after damage mitigation has a positive effect on the control of the structural change induced by CO_2 laser-based damage mitigation.
文摘<p> Lopinavir is an antiretroviral of the protease inhibitor class (Figure 1 <span style="display:none;" id="__kindeditor_bookmark_end_3__"></span>and Figure 2). It is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir (lopinavir/ritonavir). In the current research, the stimulated ATR-FTIR biospectroscopy of liquid sample of Lopinavir was investigated. The stimulated ATR-FTIR diffractions emitted through focusing the second harmonic laser beam Nd:YAG into the sample were recorded by Echelle spectrometer and ICCD detector. Increasing the energy of laser beam from 2.6 (mJ) to 16 (mJ) led to increase in stimulated ATR-FTIR signal but after breakdown threshold of liquid sample, further increasing energy led to the decrease in stimulating ATR-FTIR signals and for energies higher than 20 (mJ), they were disappeared. </p>
文摘Fourier transform infrared attenuated total reflectance （FTIR-ATR） spectroscopy was employed to characterize rapeseed oils. The spectral features of rapeseed oils were first investigated. Spectral data was processed using principal component analysis （PCA） and linear discriminant analysis （LDA） to discriminate the oils from three cultivars of rapeseeds. As a result, 100% discrimination accuracy was obtained by LDA. Furthermore, the applicability of FTIR-ATR spectroscopy to characterize the changes of rapeseed oils caused by thermal treatment was studied. The rapeseed oil at 60 ℃ was regularly subjected to spectral measurement, and the spectral changes induced by thermal treatment were analyzed and discussed. This study had demonstrated the good performance of FTIR-ATR spectroscopy in characterizing rapeseed oils.
文摘Comparison of the ATR-FITR spectra of nature and artificial leather shows that their feature peak positions do not overlap,By analysing their spectra and their corresponding second derivative infrared spectra we can discriminate them easily.Analysis and discrimination of leather products by ATR-FTIR is an accurate,sensitive,quick method.
