PHYTOCHEMICAL ANALYSIS
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2020
·Vol. 31
·期 3
·366-374
·
IF 2.772
Jing-Wen Hao,Yue Chen,Nai-Dong Chen
In this study, the potentiality of applying attenuated total reflectance near-infrared (ATR-NIR) and attenuated total reflectance mid-infrared (ATR-MIR) techniques combined with a partial least squares (PLS) regression technology to quantify the total polyphenols (TPs) in Dendrobium huoshanense (DHS) was investigated and compared. The real TP contents in the DHS samples were analysed using methods of reference. The capability of the two IR spectroscopic techniques to quantify the TPs in DHS was assessed by the root-mean-square error of calibration (RMSEC) and determination coefficients ( R 2 ). The results showed that both NIR and MIR might be used as a fast and simple tool to replace traditional chemical assays for the determination of the TP contents in DHS, and the best NIR model showed slightly better prediction performance [root-mean-square error of prediction (RMSEP): 0.307, R 2 : 0.9122, ratio performance deviation (RPD): 4.43] than the best MIR model (RMSEP: 0.440, R 2 : 0.9069, RPD: 3.09). Results from this study indicated that both the NIR and MIR models could be used to quantify the TP in DHS, and ATR-NIR appeared to be the more predominant and more robust technique for the quantification of the TP in DHS.
研究领域:
植物化学
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分析化学
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药用植物学
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产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
·
2022
·
IF 9.231
Yao Fan,Xiuyun Bai,Hengye Chen,Xiaolong Yang,Jian Yang,Yuanbin She,Haiyan Fu
A novel method based on GC–MS, near-infrared (NIR) and mid-infrared (MIR) spectroscopy combined with chemometrics was established to simultaneously analyze differential volatile components (DVCs) of herb samples. Herein, Florists Chrysanthemum was adopted as the representative sample. Through the introduction of Automatic data analysis workflow (AntDAS) and one-class partial least squares discriminant analysis (O-PLSDA) model, five kinds of terpenes and five kinds of alcohols were efficiently screened as DVCs. By using the selected NIR-MIR spectra sections combined with O-PLSDA, it could achieve the accurate identification of Florists Chrysanthemum from Chrysanthemum morifolium Ramat. What’s more, since the selected spectra sections were closely related to the structural and content of DVCs, they could be further used for simultaneous quantitative analysis of DVCs combined with optimized variable-weighted least-squares support vector machine based on particle swarm optimization (PSO-VWLS-SVM). This method only adopted the same NIR-MIR sections for multiple component accurate quantification, highlighting its convenience.
研究领域:
植物学
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分析化学
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产品关联
DOI
PubMed
高影响因子
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
·
2022
·
IF 4.831
Ying Ju,Chunling Yin,Yan Zhang,Xiangru Meng,Liuchuang Zhao,Leqian Hu
Quality evaluation and consistency evaluation of drugs are the keys to ensure the therapeutic effect and safety of drugs. In this study, attenuated total refraction infrared (ATR-IR) spectroscopy and near-infrared (NIR) spectroscopy combined with chemometrics were used for rapid detection and quality evaluation of active components of Shuang-Huang-Lian injection (SHLI), a traditional Chinese medicine preparation commonly used in China. Taking the chromatographic detection results as a reference, the partial least squares (PLS) model based on ATR-IR and NIR data was constructed by removing the bands with serious noise interference and low signal frequency band. The results showed that the PLS model achieved satisfactory results for the prediction of the three active components (chlorogenic acid, baicalin and phillyrin) in SHLI, indicating that the two spectral techniques combined with the PLS regression method could be successfully used for rapid quantitative analysis of the three active ingredients in SHLI. Relatively, the PLS model based on the ATR-IR spectrum has higher R 2 and smaller RMSE than it based on the NIR spectrum. Furthermore, based on the rapid quantitative analysis of the three active ingredients in SHLI, the quality of 140 SHLI samples from seven manufacturers was evaluated by TOPSIS (technique for order preference by similarity to the ideal solution) analysis, and the consistency of different batches of SHLI products from the same manufacturer was evaluated. The results showed that there were differences in the quality of SHLI produced by different manufacturers, and the quality of different batches of SHLI produced by the same manufacturer was not completely consistent. In conclusion, ATR-IR and NIR spectroscopy combined with chemometrics can be used for accurate and rapid quantitative analysis and quality evaluation of SHLI. This study provides a good idea for the rapid quantitative analysis and quality evaluation of drugs or food based on spectroscopic technology and chemometrics.
研究领域:
中药分析
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药物质量控制
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光谱学
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产品关联
DOI
PubMed
高影响因子
Chinese Journal of Natural Medicines
·
2017
·
IF 1.667
Chun-Song CHENG,Can-Jian WANG,Jie LIANG,Chi-Chou LAO,Hua ZHOU,Zhi-Feng ZHANG
Medicinal almonds have been used for over 2 000 years and its clinical efficacy includes relieving cough and asthma. The domestic market in China is flooded with different kinds of dried almonds, such as bitter almond (Armeniacae Semen Amarum, AAS), sweet almond (Armeniacae Semen Dulce, ADS), salted almond (Armeniacae Semen Salsa, ASS), and their sulfur-fumigating products (Armeniacae Semen Sulphur Fumabat, ASFS). Wide varieties of almonds may lead to uncertain efficacy, aberrant quality, and even increased safety risk. However, the authentication method for medicinal almonds has not been reported, although imposters may lead to ineffective medical response. In the present study, Fourier transform infrared spectroscopy (FTIR) and the 2-dimensional infrared (2D-IR) spectroscopy were used to identify different almonds, which were extracted with different solvents including water, methanol, ethanol, chloroform and ethyl acetate, respectively. A new simple FTIR method was developed in the present study. According to the gradient solvent polarity, a new 2D IR method was first developed, and the commodities of almonds in China were analyzed by using the FTIR spectroscopy supported by hierarchical clustering of characteristic peaks. Moreover, 5-hydroxymethyl-2-furfural could be used as a detection index and control target in the quality control of medicinal almonds.
研究领域:
中药学
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光谱学
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质量控制
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产品关联
DOI
PubMed
高影响因子
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
·
2020
·
IF 3.232
Qiannan Pan,Jun Xie,Ling Lin,Miao-Si Hong,Xi-Chang Wang,Su-Qin Sun,Chang-Hua Xu
Fluorescent brighteners, illegally used to whitening wheat flour, are detrimental to people health. The aim was to establish a rapid and direct method to identify and quantify fluorescent whitening agent OB-1 (FWA OB-1) in wheat flour by using multi-molecular infrared (MM-IR) spectroscopy combined with stereomicroscopy. Characteristic peak profile of FWA OB-1 used as a judgment basis was spatially revealed by stereomicroscopy with group-peak matching of MM-IR at 1614 cm −1 , 1501 cm −1 and 893 cm −1 and were further unveiled by the second derivative infrared spectroscopy (SD-IR) and its two-dimensional correlation infrared (SD-2DCOS IR) spectroscopy for higher resolution, and were validated by high-performance liquid chromatography (HPLC). Moreover, a quantitative prediction model based on IR spectra was established by partial least squares 1 (PLS1) (R 2 , 98.361; SEE, 5.032; SEP, 5.581). The developed method was applicable for rapid and direct analysis of FWA OB-1 (low to 10 ppm) in flour with relative standard deviation (RSD) of 5%. The capabilities of MM-IR with spectral qualitative and quantitative analysis would be applicable to direct identification and quantitation of fluorescent whitening agents or other IR-active compounds in powder objects.
研究领域:
食品科学
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分析化学
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光谱学
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产品关联
DOI
PubMed
高影响因子
CHINESE JOURNAL OF CHEMICAL PHYSICS
·
2020
·Vol. 33
·期 5
·540-546
·
IF 1.067
Hong Jian,Zhou De-xia,Hao Hong-xing,Zhao Min,Bian Hong-tao
Hydrogels show versatile properties and are of great interest in the fields of
bioelectronics and tissue engineering. Understanding the dynamics of the water
molecules trapped in the three-dimensional polymeric networks of the hydrogels
is crucial to elucidate their mechanical and swelling properties at the
molecular level. In this report, the poly(DMAEMA-co-AA) hydrogels were
synthesized and characterized by the macroscopic swelling measurements under
different pH conditions. Furthermore, the microscopic structural dynamics of pH
stimulus-responsive hydrogels were studied using FTIR and ultrafast IR
spectroscopies from the viewpoint of the SCN − anionic solute as the
local vibrational reporter. Ultrafast IR spectroscopic measurements showed the
time constants of the vibrational population decay of SCN − were
increased from 14±1 ps to 20±1 ps when the pH of the hydrogels varied from 2.0
to 12.0. Rotational anisotropy measurements further revealed that the rotation
of SCN − anionic probe was restricted by the three-dimensional network
formed in the hydrogels and the rotation of SCN − anionic probe cannot
decay to zero especially at the pH of 7.0. These results are expected to provide
a molecular-level understanding of the microscopic structure of the cross-linked
polymeric network in the pH stimulus-responsive hydrogels.
研究领域:
生物材料学
·
分子动力学
✓ 已验证
DOI
高影响因子
JOURNAL OF PHYSICAL CHEMISTRY B
·
2024
·
IF 2.8
Zhenghangcheng Li,Xueyu Feng,Kaijun Yuan,Xin-Xing Zhang
Complex formation of the copper(II) ion (CuII) with histidine (H) and H-containing peptides plays a crucial role in various metallo-enzymatic reactions. To elucidate the nature of coordinate bonding in CuII complexes, Fourier-transform infrared spectroscopy and 2D IR spectroscopy were employed to investigate the coordination geometries of CuII with diglycine, l-histidylglycine (HG), glycyl-l-histidine (GH), and glycylglycyl-l-histidine. The coordination of CuII to different peptide groups, including the peptide N- and C-termini, the amide group, and the imidazole of the H side chain, exhibits distinct spectral features. The derived molecular structure of the CuII–HG complex based on these spectral features significantly differs from that of CuII–GH, suggesting a preference of the N-terminus and the steric hindrance of the H side chain in CuII chelation.
研究领域:
生物化学
·
结构生物学
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DOI
PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2018
·
IF 2.831
Jing-Wen Hao,Nai-Dong Chen,Cun-Wu Chen,Fu-Cheng Zhu,De-Liang Qiao,Yong-Jun Zang,Jun Dai,Xiang-Wen Song,Han Chen
A rapid, green, low cost and nondestructive attenuated total reflection near infrared (ATR NIR) method was developed to quantify the total polysaccharide and the main monosaccharides mannose and glucose in Dendrobium huoshanense. Total 100 D. huoshanense samples from different places were analyzed using ATR NIR method. Potential outlying samples were initially removed from the collected NIR data using the PCA-Mahalanobis distance method. Spectral data preprocessing was studied in the construction of a partial least squares (PLS) model and six different signal pretreatment methods, including multiplicative scattering correction (MSC), standard normal transformation (SNV), first and second derivatives, the combination of MSC with the first derivative, and the combination of SNV with the first derivative, were compared. The results showed that the best signal pretreatment method was the spectral data pretreated by SNV combined with the first derivative due to it showed the lowest root-mean-square error of cross-validation (RMSECV), highest R 2 for both the polysaccharide and its main monosaccharides . In order to improve the performance of the model, the pretreated full spectrum was calculated by different wavelength selection method. The results showed that the optional wavelength selection model was the one simultaneously selecting the NIR wavelength ranges 7500–5750 cm −1 , 5250–4700 cm −1 , 4450–4300 cm −1 and 4200–4100 cm −1 because of the lowest RMSECV and the highest R 2 among the ten wavelength selection models. The external validation and the complete external validation confirmed the robustness and reliability of the developed NIR model. The contents of the total polysaccharide and the main monosaccharides are the essential quality assessment criterion for plant medicines while their traditional quantification methods involved sample destruction, tedious sample processing and non-environmentally friendly pretreatment, therefore, our study might provide an efficient technique tool for the rapid, green and nondestructive quantification of the total polysaccharide and the main monosaccharides for D. huoshanense and other rich-in-polysaccharide plant medicines.
研究领域:
植物学
·
分析化学
·
药学
✓ 已验证
DOI
高影响因子
CERAMICS INTERNATIONAL
·
2021
·
IF 4.527
Kang Du,Chang-Zhi Yin,Yan-Bo Guo,Chao Zhang,Xiao-Chuan Wang,Wen-Zhong Lu,Wen Lei
The CaSnSi 1- x Ge x O 5 (0 ≤ x ≤ 1.0) microwave dielectric ceramics were prepared using traditional solid reaction sintered at 1450 °C-1500 °C for 5 h, and the substitution of Ge 4+ for Si 4+ formed the CaSnSi 1- x Ge x O 5 solid solution at 0 ≤ x ≤ 1.0. The phase transition from monoclinic with A 2/ a space group to triclinic with A 1 ‾ space group at CaSnSi 1- x Ge x O 5 ceramics was clarified by Rietveld refinement and high-resolution transmission electron microscopy/selected area diffraction. The crystal structure, X-ray diffraction patterns , and microwave dielectric properties ( ε r = 11.28, Q × f = 72,900 GHz at 11.62 GHz, and τ f = −62.9 ppm/°C) of novel single-phase CaSnGeO 5 ceramic were initially reported. In single-phase area, the increase in SnO 6 octahedral distortion could reduce the τ f value of CaSnSi 1- x Ge x O 5 ceramics (0 ≤ x ≤ 0.6) to near zero. In multiphase area, the near-zero τ f value (τ f = +5.2 ppm/°C) was obtained at x = 0.7. The remarkable change between +5.2 ppm/°C ( x = 0.7) and −77.8 ppm/°C ( x = 0.8) of τ f value was attributed to the appearance of ε r anomaly peak (T 1 = 125 °C). The optimal microwave dielectric properties ( ε r = 11.70, Q × f = 37,900 GHz at 12.6 GHz, and τ f = +5.2 ppm/°C) of CaSnSi 1- x Ge x O 5 ceramics were obtained at x = 0.7.
研究领域:
材料科学
·
物理学
✓ 已验证
DOI
高影响因子
RSC Advances
·
2020
·Vol. 10
·期 31
·18192-18199
·
IF 3.119
Zihao Yang,Taiheng Yin,Fengfan Zhang,Wei Wu,Meiqin Lin,Zhaoxia Dong,Juan Zhang
To study the microscopic dispersion state of CO2 in different ester solvents, the solubility, volume expansion coefficients and in situ Fourier transform infrared (FTIR) spectra of the CO2–ester system were measured. The results show that the solubility and expansion coefficient of CO2 in ester solvents decreases as the hydrocarbon chain increases. As the pressure increases, the infrared absorption peaks of CO2 and the functional groups characteristic of ester molecules shift, indicating that CO2 molecules interact with ester molecules and that CO2 would destroy the interactions between the ester molecules. The hydrocarbon chain length of the ester molecules has a significant effect on the infrared absorption peak of the CO2–ester system. As the hydrocarbon chain length increases, the CO2 absorption peak shift and peak shift of the carbonyl groups in the ester gradually decrease.
研究领域:
化学工程
·
物理化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
CHEMICAL PHYSICS LETTERS
·
2023
·
IF 2.8
Chaosheng Yuan,Jian Wang,Qingqing Yang,Ying Xu,Shiquan Feng,Xiang Zhu,Haining Li
This work is devoted to the pressure-induced structural transformations of amoxicillin by Raman and infrared spectroscopy at pressures up to 10 GPa. The Raman and infrared results indicate that amoxicillin underwent two phase transitions upon compression, specifically phase α → β and β → γ phase transitions at 2.71 GPa and 7.45 GPa. The significant changes of hydrogen bonding are indicated by the softened Raman modes, suggesting that the α → β phase transition may be a molecular layering reorganization process. The retrieved Raman and FT-IR spectra demonstrate that pressure-induced phase transitions are reversible upon decompression from 10 GPa to ambient pressure.
研究领域:
药物化学
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
Soft Matter
·
2025
·
IF 2.8
Zhuohuan Guo,Zhuoyuan Ma,Dayang Wang
In this work, a series of poly(vinyl alcohol) (PVA) films with defined but varied water wettability was prepared by curing as-prepared PVA films at systematically adjusted temperatures. The polar components of surface energy (γs,p) of the resulting PVA films were calculated and correlated with the molecular configurations of their surface OH groups—free OH (OHf), trans-hydrogen bonded OH (OHt), and gauche-hydrogen bonded OH groups (OHg)—with the aid of attenuated total reflectance Fourier transform infrared spectroscopy. By decomposing the γs,p values of the PVA films as a sum of the contributions from OHf, OHt, and OHg groups, the intrinsic γs,p components of and were calculated to be 8.0 mN m−1 and 9.8 mN m−1, respectively, which were substantially smaller than that of . This provided a thermodynamic foundation not only to rationalize the unexpectedly moderated surface hydrophilicity of PVA films but also to quantitatively predict the fHB component of hydrogen-bonded OH groups on their surfaces according to their water wettability.
研究领域:
材料科学
·
表面化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）