A novel compound, （4,4＇-Hbpy）3[NaMo8O26]（4,4＇-bpy）2（H2O）4 1 （bpy=bipydine）, was synthesized by the hydrothermal method. Single-crystal X-ray diffraction shows that compound 1 belongs to the monoclinic system...A novel compound, （4,4＇-Hbpy）3[NaMo8O26]（4,4＇-bpy）2（H2O）4 1 （bpy=bipydine）, was synthesized by the hydrothermal method. Single-crystal X-ray diffraction shows that compound 1 belongs to the monoclinic system, space group C2/m with a=19.1921（5）, b=18.6931（6）, c=9.3821（3） A° β=104.8020（11）°, V=3254.22（17）A°^3 C50H51Mo8N10NaO30, Mr=2062.52, Z=2, F（000）=2016, μ=1.591 mm^-1 and Dc=2.105 g/cm^3. The final R=0.0283 and wR=0.0912 for 3118 observed reflections （I〉20（I））. Compound 1 contains the β-[Mo8O26]^4-anion, sodium ion, 4,4＇-bpy and lattice crystalline water molecules. The β-[MosO26] units link the sodium ion to form a chain structure. The infinitechains of [Na（Mo8O26）]^3- blocks are surrounded by protonized 4,4＇-bpy cations, 4,4＇-bpy and lattice crystalline water molecules. The 2D-IR correlation spectroscopy study indicates that the stretching vibrations of Mo=O occur more preferentially due to the thermal effect. The TGA analysis shows that compound 1 has high thermal stability.展开更多
Light-induced infrared emission spectroscopy (LIRES) is a novel technique that permits to receive high-quality spectra in the mid-infrared region. Low-intensity visible light connected to a highly sensitive FTIR spect...Light-induced infrared emission spectroscopy (LIRES) is a novel technique that permits to receive high-quality spectra in the mid-infrared region. Low-intensity visible light connected to a highly sensitive FTIR spectrometer is more advantageous for studying any samples, including biological samples without any damage. This technique permits obtaining unique information on the molecule structure via vibrational excitation fundamental frequencies, overtones, and combination modes. It also enables a direct observation of vibrational radiation transitions in vibrationally excited molecules as well as the channels of vibration energy redistribution, which is not allowed with any other method. In this work, the LIRES is being tested as a technique for studying of vibrationally-excited molecules of carbon tetrachloride and benzene in the liquid phase. On the other hand, using transparent liquids, we had tried to understand some of the physical phenomena that can drive emission in mid-IR. The characteristics of the infrared emission of both liquid species produced by different wavelength radiation from various types of light systems (100 - watt Xe-lamp and Nd:YAG laser;lambda = 1064 nm (8 mW) and lambda = 532 nm (4 mW)) are presented. We demonstrated that the IR-signal, as well as spectral properties of carbon tetrachloride and benzene, was dependent on the wavelength and power of excitation beam. Results obtained with different light sources show that the visible light produces a nonlinear IR-emission signal in transparent liquids. We believe that the visible light is the source of the nonlinear response and is producing the vibration excitation as well as photostimulated transformations of the molecules possessing the high activity for the nonlinear response.展开更多
The infrared(IR)absorption spectral data of 63 kinds of lubricating greases containing six different types of thickeners were obtained using the IR spectroscopy.The Kohonen neural network algorithm was used to identif...The infrared(IR)absorption spectral data of 63 kinds of lubricating greases containing six different types of thickeners were obtained using the IR spectroscopy.The Kohonen neural network algorithm was used to identify the type of the lubricating grease.The results show that this machine learning method can effectively eliminate the interference fringes in the IR spectrum,and complete the feature selection and dimensionality reduction of the high-dimensional spectral data.The 63 kinds of greases exhibit spatial clustering under certain IR spectrum recognition spectral bands,which are linked to characteristic peaks of lubricating greases and improve the recognition accuracy of these greases.The model achieved recognition accuracy of 100.00%,96.08%,94.87%,100.00%,and 87.50%for polyurea grease,calcium sulfonate composite grease,aluminum(Al)-based grease,bentonite grease,and lithium-based grease,respectively.Based on the different IR absorption spectrum bands produced by each kind of lubricating grease,the three-dimensional spatial distribution map of the lubricating grease drawn also verifies the accuracy of classification while recognizing the accuracy.This paper demonstrates fast recognition speed and high accuracy,proving that the Kohonen neural network algorithm has an efficient recognition ability for identifying the types of the lubricating grease.展开更多
In this study, the surface chemical properties of carbon nanotubes (CNTs) and carbon nanofibers (CNFs) grown by catalytic decomposition of methane on nickel and cobalt based catalysts were studied by DRIFT (Diffuse Re...In this study, the surface chemical properties of carbon nanotubes (CNTs) and carbon nanofibers (CNFs) grown by catalytic decomposition of methane on nickel and cobalt based catalysts were studied by DRIFT (Diffuse Reflectance Infrared Fourier Transform) and transmission Infrared (IR) spectroscopy. The results show that the surface exists not only carbon-hydrogen groups, but also carboxyl, ketene or quinone (carbonyl) oxygen-containing groups. These functional groups were formed in the process of the material growth, which result in large amount of chemical defect sites on the walls.展开更多
Purpose: The purpose of this study is to assess molecular interactions between several anticancer drugs and an iodinated contrast medium by Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spect...Purpose: The purpose of this study is to assess molecular interactions between several anticancer drugs and an iodinated contrast medium by Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectroscopy (UV-Vis). Materials and Methods: Iopamidol (IPM) was used as an iodinated contrast medium, and mitomycin C (MTI), epirubicin hydrochloride (EPI), cisplatin (CDDP), 5-fluorouracil (5FU), irinotecan hydrochloride (CPT11), gemcitabine hydrochloride (dFdC), carboplatin (CBDCA), oxaliplatin (1OHP), paclitaxel hydrochloride (TAX) and docetaxel trihydrate (TXT) were used as anticancer drugs. For FT-IR, the purified IPM was mixed stoichiometrically with each anticancer drug as well as with a combination of MTI and EPI. After measuring each separated sample and the mixtures, the spectra of the mixtures were compared with the spectra of the sum of pure samples or the combination. For UV-Vis, IPM and anticancer drugs were dissolved in pure water;subsequently for the titration experiments, the mixtures were prepared by varying the molar ratio. IR absorption corresponds to stretching vibrations between atoms having covalent bonding, whereas UV-Vis spectra depend on molecular dynamics and shapes. Both UV-Vis and IR spectra change when there are molecular interactions such as aromatic ring stacking and hydrogen bonding. Result: IPM exhibited molecular interactions with MTI, EPI, CDDP, dFdC, CBDCA, 1OHP, TAX and TXT, as well as with the combination of MTI and EPI on FT-IR. However, molecular interactions were not observed on UV-Vis. Conclusion: Several anticancer drugs have molecular interactions with IPM, which could be clinically utilized for superselective intraarterial infusion chemotherapy.展开更多
我国是世界上最大的猪肉生产国,同时也是最大的消费国。猪肉的品质影响着人们摄取蛋白质的质量,目前缺乏有效的快速无损检测方法应对巨大的检测需要。为快速测定冷藏猪肉挥发性盐基氮(TVB-N)、pH值和含水率,提出一种新的猪肉品质检测方...我国是世界上最大的猪肉生产国,同时也是最大的消费国。猪肉的品质影响着人们摄取蛋白质的质量,目前缺乏有效的快速无损检测方法应对巨大的检测需要。为快速测定冷藏猪肉挥发性盐基氮(TVB-N)、pH值和含水率,提出一种新的猪肉品质检测方法,利用近红外光谱技术结合化学计量学方法建立冷藏猪肉TVB-N、pH值和含水率的数学模型。以不同种类的白条猪肉为研究对象,选择排酸完成后的猪最长背部肌肉的切块,采集相应猪肉近红外光谱数据并结合化学计量学试验获取TVB-N、pH和含水率的测量值,对比分析采集到的光谱信息和理化指标,发现在8600~8450、7160~6950、5300~5000 cm^(-1)区域出现显著的吸收峰,而8600~8450 cm^(-1)附近吸收峰的峰值却明显小于其他吸收峰。使用SPXY(sample set partitioning based on joint X-Y distances)算法进行数据集划分,将数据集按照3∶1的比例划分成训练集和测试集。使用蒙特卡罗交叉验证法(MCCV)剔除异常数据,通过偏最小二乘法回归(PLSR)建立TVB-N、pH值、含水率和全波段光谱信息的回归关系。利用数据中心化、Savitzky-Golay(S-G)一阶求导、S-G二阶求导、直接差分二阶求导和多元散射校正等方法对原始光谱进行预处理,探寻合适的预处理方式。结果显示:数据中心化、直接差分二阶求导、二阶求导取得较优的试验效果;故结合竞争性自适应重加权算法(CARS)、非信息变量剔除(UVE)、连续投影算法(SPA)等特征波长提取算法建立PLSR特征波段模型并进行分析。结果显示,TVB-N、pH值、含水率的预测模型结构分别为数据中心化-CARS-PLSR、直接差分二阶求导-CARS-PLSR、二阶求导-CARS-PLSR时具有优异的性能,其中训练集相关系数RC分别为0.9471、0.9988、0.9971,均方根误差(RMSE)分别为1.2088、0.0087、0.0015;测试集相关系数RP分别为0.9275、0.9630、0.9459,RMSE分别为1.6836、0.0517、0.0056。综上可知,近红外波段区域与猪肉TVB-N、pH值、含水率存在显著相关性,利用近红外光谱可以准确预测猪肉中TVB-N、pH值和含水率。展开更多
基金This work was supported by the Foundation of Education Committee of Fujian Province (K02028, JB04049), the State Key Laboratory of Structural Chemistry, and Science and Technology Foundation of Fuzhou University
文摘A novel compound, （4,4＇-Hbpy）3[NaMo8O26]（4,4＇-bpy）2（H2O）4 1 （bpy=bipydine）, was synthesized by the hydrothermal method. Single-crystal X-ray diffraction shows that compound 1 belongs to the monoclinic system, space group C2/m with a=19.1921（5）, b=18.6931（6）, c=9.3821（3） A° β=104.8020（11）°, V=3254.22（17）A°^3 C50H51Mo8N10NaO30, Mr=2062.52, Z=2, F（000）=2016, μ=1.591 mm^-1 and Dc=2.105 g/cm^3. The final R=0.0283 and wR=0.0912 for 3118 observed reflections （I〉20（I））. Compound 1 contains the β-[Mo8O26]^4-anion, sodium ion, 4,4＇-bpy and lattice crystalline water molecules. The β-[MosO26] units link the sodium ion to form a chain structure. The infinitechains of [Na（Mo8O26）]^3- blocks are surrounded by protonized 4,4＇-bpy cations, 4,4＇-bpy and lattice crystalline water molecules. The 2D-IR correlation spectroscopy study indicates that the stretching vibrations of Mo=O occur more preferentially due to the thermal effect. The TGA analysis shows that compound 1 has high thermal stability.
文摘Light-induced infrared emission spectroscopy (LIRES) is a novel technique that permits to receive high-quality spectra in the mid-infrared region. Low-intensity visible light connected to a highly sensitive FTIR spectrometer is more advantageous for studying any samples, including biological samples without any damage. This technique permits obtaining unique information on the molecule structure via vibrational excitation fundamental frequencies, overtones, and combination modes. It also enables a direct observation of vibrational radiation transitions in vibrationally excited molecules as well as the channels of vibration energy redistribution, which is not allowed with any other method. In this work, the LIRES is being tested as a technique for studying of vibrationally-excited molecules of carbon tetrachloride and benzene in the liquid phase. On the other hand, using transparent liquids, we had tried to understand some of the physical phenomena that can drive emission in mid-IR. The characteristics of the infrared emission of both liquid species produced by different wavelength radiation from various types of light systems (100 - watt Xe-lamp and Nd:YAG laser;lambda = 1064 nm (8 mW) and lambda = 532 nm (4 mW)) are presented. We demonstrated that the IR-signal, as well as spectral properties of carbon tetrachloride and benzene, was dependent on the wavelength and power of excitation beam. Results obtained with different light sources show that the visible light produces a nonlinear IR-emission signal in transparent liquids. We believe that the visible light is the source of the nonlinear response and is producing the vibration excitation as well as photostimulated transformations of the molecules possessing the high activity for the nonlinear response.
基金the financial support extended for this academic work by the Beijing Natural Science Foundation(Grant No.2232066)the Open Project Foundation of State Key Laboratory of Solid Lubrication(Grant No.LSL-2212)。
文摘The infrared(IR)absorption spectral data of 63 kinds of lubricating greases containing six different types of thickeners were obtained using the IR spectroscopy.The Kohonen neural network algorithm was used to identify the type of the lubricating grease.The results show that this machine learning method can effectively eliminate the interference fringes in the IR spectrum,and complete the feature selection and dimensionality reduction of the high-dimensional spectral data.The 63 kinds of greases exhibit spatial clustering under certain IR spectrum recognition spectral bands,which are linked to characteristic peaks of lubricating greases and improve the recognition accuracy of these greases.The model achieved recognition accuracy of 100.00%,96.08%,94.87%,100.00%,and 87.50%for polyurea grease,calcium sulfonate composite grease,aluminum(Al)-based grease,bentonite grease,and lithium-based grease,respectively.Based on the different IR absorption spectrum bands produced by each kind of lubricating grease,the three-dimensional spatial distribution map of the lubricating grease drawn also verifies the accuracy of classification while recognizing the accuracy.This paper demonstrates fast recognition speed and high accuracy,proving that the Kohonen neural network algorithm has an efficient recognition ability for identifying the types of the lubricating grease.
文摘In this study, the surface chemical properties of carbon nanotubes (CNTs) and carbon nanofibers (CNFs) grown by catalytic decomposition of methane on nickel and cobalt based catalysts were studied by DRIFT (Diffuse Reflectance Infrared Fourier Transform) and transmission Infrared (IR) spectroscopy. The results show that the surface exists not only carbon-hydrogen groups, but also carboxyl, ketene or quinone (carbonyl) oxygen-containing groups. These functional groups were formed in the process of the material growth, which result in large amount of chemical defect sites on the walls.
文摘Purpose: The purpose of this study is to assess molecular interactions between several anticancer drugs and an iodinated contrast medium by Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectroscopy (UV-Vis). Materials and Methods: Iopamidol (IPM) was used as an iodinated contrast medium, and mitomycin C (MTI), epirubicin hydrochloride (EPI), cisplatin (CDDP), 5-fluorouracil (5FU), irinotecan hydrochloride (CPT11), gemcitabine hydrochloride (dFdC), carboplatin (CBDCA), oxaliplatin (1OHP), paclitaxel hydrochloride (TAX) and docetaxel trihydrate (TXT) were used as anticancer drugs. For FT-IR, the purified IPM was mixed stoichiometrically with each anticancer drug as well as with a combination of MTI and EPI. After measuring each separated sample and the mixtures, the spectra of the mixtures were compared with the spectra of the sum of pure samples or the combination. For UV-Vis, IPM and anticancer drugs were dissolved in pure water;subsequently for the titration experiments, the mixtures were prepared by varying the molar ratio. IR absorption corresponds to stretching vibrations between atoms having covalent bonding, whereas UV-Vis spectra depend on molecular dynamics and shapes. Both UV-Vis and IR spectra change when there are molecular interactions such as aromatic ring stacking and hydrogen bonding. Result: IPM exhibited molecular interactions with MTI, EPI, CDDP, dFdC, CBDCA, 1OHP, TAX and TXT, as well as with the combination of MTI and EPI on FT-IR. However, molecular interactions were not observed on UV-Vis. Conclusion: Several anticancer drugs have molecular interactions with IPM, which could be clinically utilized for superselective intraarterial infusion chemotherapy.
文摘我国是世界上最大的猪肉生产国,同时也是最大的消费国。猪肉的品质影响着人们摄取蛋白质的质量,目前缺乏有效的快速无损检测方法应对巨大的检测需要。为快速测定冷藏猪肉挥发性盐基氮(TVB-N)、pH值和含水率,提出一种新的猪肉品质检测方法,利用近红外光谱技术结合化学计量学方法建立冷藏猪肉TVB-N、pH值和含水率的数学模型。以不同种类的白条猪肉为研究对象,选择排酸完成后的猪最长背部肌肉的切块,采集相应猪肉近红外光谱数据并结合化学计量学试验获取TVB-N、pH和含水率的测量值,对比分析采集到的光谱信息和理化指标,发现在8600~8450、7160~6950、5300~5000 cm^(-1)区域出现显著的吸收峰,而8600~8450 cm^(-1)附近吸收峰的峰值却明显小于其他吸收峰。使用SPXY(sample set partitioning based on joint X-Y distances)算法进行数据集划分,将数据集按照3∶1的比例划分成训练集和测试集。使用蒙特卡罗交叉验证法(MCCV)剔除异常数据,通过偏最小二乘法回归(PLSR)建立TVB-N、pH值、含水率和全波段光谱信息的回归关系。利用数据中心化、Savitzky-Golay(S-G)一阶求导、S-G二阶求导、直接差分二阶求导和多元散射校正等方法对原始光谱进行预处理,探寻合适的预处理方式。结果显示:数据中心化、直接差分二阶求导、二阶求导取得较优的试验效果;故结合竞争性自适应重加权算法(CARS)、非信息变量剔除(UVE)、连续投影算法(SPA)等特征波长提取算法建立PLSR特征波段模型并进行分析。结果显示,TVB-N、pH值、含水率的预测模型结构分别为数据中心化-CARS-PLSR、直接差分二阶求导-CARS-PLSR、二阶求导-CARS-PLSR时具有优异的性能,其中训练集相关系数RC分别为0.9471、0.9988、0.9971,均方根误差(RMSE)分别为1.2088、0.0087、0.0015;测试集相关系数RP分别为0.9275、0.9630、0.9459,RMSE分别为1.6836、0.0517、0.0056。综上可知,近红外波段区域与猪肉TVB-N、pH值、含水率存在显著相关性,利用近红外光谱可以准确预测猪肉中TVB-N、pH值和含水率。
