CHINESE CHEMICAL LETTERS
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2018
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IF 2.631
Rongqiao Chen,Chune Guo,Wubo Chu,Nan Jiang,He Li
Marine microorganism accumulated on the surface of ships or pipelines would accelerate fouling organisms, such as mussels and barnacles, adhered on the surface. It was significant to understand the bio-interaction between the microorganisms and the surface. Attenuated total reflection (ATR) Fourier transform infrared (FTIR) spectroscopy was used to study the initial stages of marine microorganism adhering to surfaces, because it could probe the microorganism interaction to the surface regardless of the water interference. Bacillus sp. and Escherichia coli were selected to study the initial attachment on different surfaces, because they were typical fouling microorganisms and showed opposite Gram stain results. The assays were conducted respectively in dried and settled bacteria on two different surfaces (ZnSe, Al 2 O 3 coated on ZnSe). IR spectra of settled bacteria showed amide I band red shift and amide II band blue shift in aqueous environment on both surfaces compared with the dry bacteria. The reasons of amide bands shift were investigated and it was discovered that the hydrogen bond between the water and the protein of the bacteria led to the protein secondary structure change. ATR-FTIR provided an approach to study the attachment process and showed dynamic changing process on the surface, and it could be an appropriate approach to study the interaction between proteins and chemicals.
研究领域:
微生物学
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生物化学
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材料科学
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DOI
高影响因子
CHINESE JOURNAL OF POLYMER SCIENCE
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2021
·Vol. 39
·期 8
·975-983
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IF 3.603
Li Hui-Xian,Hou Lei,Wu Pei-Yi
The time-resolved attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy is employed to investigate the transport mechanism of gel electrolytes by monitoring the diffusion behavior of propylene carbonate-lithium bis(trifluoromethylsulfonyl)imide (PC-LiTFSI) solution through poly(vinylidene fluoride- co -hexafluoropropylene) (P(VDF-HFP)) films. Fickian behavior has been observed for both TFSI − and PC. Higher temperature leads to faster diffusion of TFSI − and PC, which could be related to the increased free volume in P(VDF-HFP) matrix and rapid molecular movements upon heating. Various molecular interactions among LiTFSI, PC and P(VDF-HFP) have been recognized. During the diffusion process, PC molecules, in the form of small clusters, can firstly diffuse through the P(VDF-HFP) film and interact with P(VDF-HFP) by dipole-dipole interaction, acting as the plasticizer. Then, Li + diffuses into P(VDF-HFP) with the help of ion-dipole interactions between Li + and C-O of PC. Meanwhile, TFSI − diffuses through the polymer matrix in solvation states. In addition, slight ion-dipole interactions between Li + and P(VDF-HFP) have been observed as well. Results in this work contribute to a better understanding of transport process in gel polymer electrolytes for lithium-ion batteries and support the development of improved gel polymer electrolytes by rationally regulating molecular interactions.
研究领域:
高分子化学
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电化学
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能源材料
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锂离子电池
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光谱分析
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DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
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2020
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IF 2.463
Li Yang,Le Yang,Suqin Sun,Qun Zhou,Ling Dong,Jianbo Chen
Rhubarb has a long history of medicinal applications in Asia and Europe. For some clinical applications of traditional Chinese medicine, rhubarb has to be stir-baked to scorch to eliminate the purgative activity, but increase the functions of blood-cooling and hemostasis. Understanding the chemical transitions during the stir-baking process is necessary for the quality assessment a quality control of scorched rhubarb. This research used the heated ATR-FTIR spectroscopy to study the thermal transitions of rhubarb and related compounds. Critical points during the heating process of rhubarb, emodin, emodin-8-glucoside, glucose and 5-HMF were recognized from PCA score plots. Two-dimensional correlation spectroscopy (2DCOS) was used to interpret the spectral changes of rhubarb during different thermal stages. It was found that the decomposition of anthraquinone glycosides and the formation of aromatic carbon networks at high temperature (above 170 °C) may be the primary reactions to generate scorched rhubarb. These results are helpful for the reasonable procedure optimization and quality control of the stir-baking process to produce scorched rhubarb.
研究领域:
药学
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分析化学
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中医
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DOI
高影响因子
Minerals
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2018
·Vol. 8
·期 4
·149
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IF 1.835
Weiqing Wang,Jinyao Cong,Jie Deng,Xiaoqing Weng,Yiming Lin,Yang Huang,Tiefeng Peng
The effect of hydrofluoric acid (HF) pretreatment on flotation of feldspar and quartz using dodecylamine (DDA) as collector was investigated by micro-flotation, zeta potential, pyrene fluorescence spectroscopy, attenuated total reflection flourier transformed infrared spectroscopy (ATR-FTIR), scanning electron microscope (SEM), X-ray photoelectron spectroscopy (XPS) and bench scale flotation. The micro-flotation tests revealed that there was little difference in the flotation of feldspar and quartz at pH 2, using H2SO4as pH regulator. After HF pretreatment, the floatability of feldspar significantly increased while the floatability of quartz showed no change. HF pretreatment resulted in leaching of SiO2and enrichment of Na, K and Al on the feldspar surface. Consequently, the negative surface charge of feldspar increased at pH 2, which allowed for the flotation separation of the feasible minerals. This took place via an increased electrostatic adsorption between DDA and Na, K, Al on the feldspar surface, which effectively increased its hydrophobicity and as a result, improved the floatability of feldspar. An alternative process which exhibited effective separation of quartz and feldspar while recycling the tailwater from the flotation was proposed.Keywords:hydrofluoric acid;flotation;DDA;ATR-FTIR
研究领域:
矿物加工工程
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材料科学与工程
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DOI
高影响因子
Crystals
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2020
·Vol. 10
·期 10
·922
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IF 2.404
Xiao Juan Liu,Yang Zhang,Xue Zhong Wang
In situ ATR-FTIR spectroscopy and imaging and image analysis were applied to the study of the multicomponent co-crystallization process involvingS-valsartan and sacubitril in which LCZ696 crystals were formed. LCZ696 is a combination drug for use in heart failure that was approved by the FDA in 2015 following development by Novartis Pharmaceuticals. Though much work was reported on LCZ696 about its pharmacokinetic and pharmacodynamic effects in the evaluation and clinical testing, less attention was paid to study on the co-crystallization process. LCZ696 crystals have shown difficulties in filtration mainly due to the small particle size. In this work, LCZ696 crystals were prepared successfully byS-valsartan and sacubitril, and characterized by SEM, XRPD, TG-DSC and ATR-FTIR. ATR-FTIR and imaging and image analysis were used to monitoring solution concentration and investigating the co-crystallization mechanism. It revealed that the nucleation process was very slow compared with the transformation process, which is indication that the co-crystallization was controlled by nucleation. LCZ696 crystals are composed of very thin hexagonal plates, which seems indicating that LCZ696 crystals grow mainly in two size dimensions. Stirrer speed and crystal seeds were found to have noticeable effect on the induction time, transformation time and crystal size distribution. The Johnson-Mehl-Avrami equation was found to be able to describe the co-crystallization process.Keywords:S-valsartan and sacubitril co-crystallization;LCZ696;ATR-FTIR;On-line process imaging
研究领域:
药学
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材料科学
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分析化学
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DOI
高影响因子
CHINESE JOURNAL OF ANALYTICAL CHEMISTRY
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2021
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IF 1.134
Xiao-Xuan ZHANG,Wu-Bo CHU,Nan JIANG,He LI
Serum albumin is the most abundant protein in mammalian plasma and is often used as a model to understand the adhesion behavior of proteins on surfaces. Attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR) is used to non-destructively and dynamically detect the chemical change information between the protein and the surface during the adhesion process, which is especially suitable for in-situ measurement of samples in water. Therefore, the adhesion of bovine serum albumin (BSA) on the surface in H 2 O and D 2 O is investigated by ATR-FTIR technology, which effectively avoids the interference of the characteristic peak of deformation vibration of liquid H 2 O (1645 cm −1 ) on the amide I band of BSA. Sodium alginate, a polysaccharide widely present in the ocean, is introduced into the BSA solution to explore the changes in the adhesion process of proteins on the surface of ZnSe, and polarized ATR-FTIR spectra are also collected to study the adhesion orientation of BSA. Sodium alginate presents a negative effect on the adhesion of BSA on the surface and there is no specific orientation of BSA on the surface.
研究领域:
生物化学
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材料科学
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产品关联
DOI
高影响因子
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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2023
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IF 4.4
Gaoqiang Lv,Didi Shan,Yongge Ma,Wenya Zhang,Duobujie Ciren,Shuo Jiang,Bojun Dang,Jiashun Zhang,Weihong Sun,Hanping Mao
Pesticide residues on plant surfaces pose a severe threat to food security, yet most research has focused on monitoring the liquid matrix, with few reports conducting in-situ analysis of the residues. This study was the first to attempt to utilize portable attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) for in-situ characterization of broad-spectrum fungicide boscalid residues on plant surfaces. ATR-FTIR scanning of tomato fruits with pre-determined concentrations of boscalid residues was conducted without any pre-treatment, and the obtained spectra were then processed using chemometrics methods. The results demonstrated a negative correlation between the residual concentrations and their corresponding absorption intensities of several well-resolved peaks from the spectra, resulting in a high accuracy of 93.33% for the classification model created by probabilistic neural network (PNN) coupled with principal component analysis (PCA). By employing correlation analysis and the interval partial least squares method (iPLS), quantitative analysis was conducted on the wavenumber ranges of 1000–1800 cm −1 and 2700–2900 cm −1 from the spectra. The regression model, established through partial least squares regression (PLSR), demonstrated exceptional performance with an R 2 value of 0.80, RMSE of 1.02 μg/cm 2 , RPD of 2.0, and RPIQ of 2.1 for validation. Meanwhile, the detection limit (LOD) of the model was calculated as 3.06 μg/cm 2 . This report highlights the potential of using portable ATR-FTIR for conducting qualitative and quantitative monitoring of pesticide residues both in-situ and on-site. It also provides references for other measuring techniques.
研究领域:
食品科学
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分析化学
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产品关联
DOI
PubMed
高影响因子
AICHE JOURNAL
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2025
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IF 4
Hui Wang,Yifan Jin,Yaxin Jin,Siyu Kuang,Tianxiang Yan,Xinyue Wang,Xiao Wang,Wenquan Cui,Sheng Zhang
Electrochemical carbon dioxide reduction reaction (CO 2 RR) is one of the most prospective strategies to achieve carbon neutrality. Multi-carbon compound (C 2+ ) products have higher commercial value and wider applications, among which ethanol is a widely used chemical feedstock and high energy density fuel. Here, we prepared nitrogen-doped carbon nanofibers containing copper-zinc double atoms using the electrospinning technique and controlled the content of both metal atoms by varying the calcination temperature. This catalyst exhibited ultra-high selectivity for ethanol at low potentials. Ethanol selectivity at −0.3 V versus RHE was more than 60% with the total alcohol selectivity of over 80%. Meanwhile, we explored the ethanol production pathway by combining density-functional theory (DFT) and ATR-FTIR spectroscopy, and found that OCCO* intermediates were most abundant for the optimal ratio of Cu to Zn atoms, lowering the energetic barriers to ethanol formation, and thus improving the selectivity of ethanol production.
研究领域:
材料科学
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催化化学
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环境科学
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产品关联
DOI
高影响因子
Defence Technology
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2025
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IF 5.9
Zhe Zhang,Zhuowei Sun,Haoming Zou,Xijuan Lv,Ziyang Guo,Shuai Zhao,Qinghai Shu
3-Nitro-1,2,4-triazol-5-one (NTO) is a typical high-energy, low-sensitivity explosive, and accurate concentration monitoring is critical for crystallization process control. In this study, a high-precision quantitative analytical model for NTO concentration in ethanol solutions was developed by integrating real-time ATR-FTIR spectroscopy with chemometric and machine learning techniques. Dynamic spectral data were obtained by designing multi-concentration gradient heating-cooling cycle experiments, abnormal samples were eliminated using the isolation forest algorithm, and the effects of various preprocessing methods on model performance were systematically evaluated. The results show that partial least squares regression (PLSR) exhibits superior generalization ability compared to other models. Vibrational bands corresponding to C=O and –NO 2 were identified as key predictors for concentration estimation. This work provides an efficient and reliable solution for real-time concentration monitoring during NTO crystallization and holds significant potential for process analytical applications in energetic material manufacturing.
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产品关联
DOI
高影响因子
TALANTA
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2026
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IF 6.1
Hui Ma,Shaobing Yang,Yuanzhong Wang
The nine-steaming and nine drying process is the traditional preparation method for Polygonatum sibiricum , involving repeated steaming and drying nine times to optimize its dual medicinal and edible value, making it the preferred technique. Though costly, unscrupulous merchants cut corners by reducing production steps to lower costs, yet the differences are nearly undetectable to the naked eye. Therefore, it is urgently necessary to establish a rapid and accurate identification method. This study employed a combination of Fourier transform near-infrared (FT-NIR) spectroscopy and attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy with deep learning to identify nine processed samples of nine steaming and nine drying of Polygonatum kingianum . The results demonstrated that the residual neural network (ResNet) model based on synchronous two-dimensional correlation spectroscopy (2DCOS) images exhibited stable performance and high accuracy. Both the test set and training set achieved an accurate rate of 100 %. Subsequently, to explore the critical factors in different treated samples, we employed principal component analysis (PCA) to interpret the spectral variables and identified that the key variables were related to carbohydrates. Therefore, we analyzed the sugar metabolites of nine treatments using gas chromatography-mass spectrometry (GC-MS) and identified d -Xylulose, d -Ribose, d -Arabinose, and l -Rhamnose as the key metabolites distinguishing the ninth steaming of Polygonatum kingianum . Ultimately, the rapid identification of Polygonatum kingianum processed by the traditional “nine steaming and nine drying” method based on FTIR and deep learning was achieved, and its identification features were analyzed using metabolomics.
✓ 已验证
DOI
PubMed
高影响因子
EUROPEAN POLYMER JOURNAL
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2014
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IF 3.242
Bolin Li,Xiaolin Lu,Yonghao Ma,Zhan Chen
A novel thermo- and pH-responsive poly(acrylic acid) (PAA)/poly(4-vinylpyridine) (P4VP) aqueous material with an upper critical solution temperature (UCST) was developed in this study. It was found that the formation of the aqueous complex material was caused by the deprotonation of pyridinium groups of P4VP molecules and consequent hydrogen bonding formation between pyridine and carboxylic groups. This aqueous material exhibited significant reversible transition behaviors between the turbid colloidal and transparent solution states upon altering the pH and temperature values. Furthermore, the correlation between the solution pH and the upper critical solution temperature (UCST) enables us to design responsive aqueous materials with a broadly adjustable transition temperature range.
研究领域:
高分子化学
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材料科学
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产品关联
DOI
高影响因子
Processes
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2024
·Vol. 12
·期 11
·2598
·
IF 2.8
Xiaofei Li,Tianfu Li,Xiaohu Jin,Yanfu Wei,Yanping Bao,Qian Yao,Fuhua Li,Weicheng Xu,Xiaolian Wu
The adsorption of toxic metals onto iron oxides is a prevalent geochemical process in natural environments. Organic acids are known to modify the adsorption features of toxic ions through either competitive or cooperative effects. Nowadays, the toxic metal adsorption influenced by organic acids on iron oxides with varying facet exposures is not fully understood. This study explored how L-Aspartic acid (LA) influences Cr(VI) adsorption on two different exposure facets of lepidocrocite through batch adsorption experiments, in situ ATR-FTIR spectroscopy, and 2D-COS analysis. The results reveal that LA competes for available binding sites on lepidocrocite, consequently inhibiting the adsorption of Cr(VI). Rod-shaped lepidocrocite (R-LEP) owns more (001) facets and shows stronger Cr(VI) adsorption and LA competition than plate-like lepidocrocite (P-LEP), which mainly has (010) facets. The data for Cr(VI) uptake on both P-LEP and R-LEP within the effect of LA are well-fitted by the pseudo-second-order kinetics and the Freundlich isotherm model, suggesting chemical interaction as the dominant process for Cr(VI) coordination on lepidocrocite. Cr(VI) ions favor interaction with R-LEP over P-LEP, forming inner-sphere complexes on (001) facets. Concurrently, LA’s carboxyl groups can compete for the active sites on the lepidocrocite surfaces, engaging in anion exchange with hydroxyl groups, and forming outer-sphere and inner-sphere structures. This competitive effect is particularly pronounced in the R-LEP system. The current findings are expected to broaden insights into how the exposed facets of lepidocrocite influence the fate of Cr(VI) in the organic acid coexistence environment.
研究领域:
环境科学
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化学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）