PHYTOCHEMICAL ANALYSIS
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2024
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IF 3
Kaidi Lv,Chunling Yin,Fang Li,Wenbo Chen,Liuchuang Zhao,Zhimin Liu,Leqian Hu
Introduction Quality evaluation of Huang-qin is significant to ensure its clinical efficacy. Objective This study aims to establish an accurate, rapid and comprehensive Huang-qin quality evaluation method to overcome the time-consuming and laborious shortcomings of traditional herbal medicine quality assessment methods. Methods The contents of baicalin, baicalein and scutellarin in Huang-qin from five different origins were analyzed by FT-IR and NIR spectra combined with multivariate data technology. The quality of Huang-qin from different origins was evaluated by TOPSIS and consistency analysis based on the content of three active ingredients. The correlation between ecological factors and the accumulation of active ingredients was explored. Results Satisfactory prediction results of PLS models were obtained. Relatively, the model based on FT-IR combined with the PLS regression method has higher R 2 and smaller RMSE than the NIR combined with the PLS method. TOPSIS and consistency analysis results showed that the quality of Huang-qin from different geographical origins was significantly different. The results showed that the quality of Huang-qin produced in Shanxi Province was the best among the five origins studied. The results also found that the quality of Huang-qin in different growing areas of the same origin was not completely consistent. The correlation study showed that altitude, sunshine duration and rainfall were the main factors that caused the quality difference of medicinal materials in different geographical origins. Conclusion This study provides a reference for the rapid quantitative analysis of the active components of herbal medicine and the quality evaluation of them.
研究领域:
中药学
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分析化学
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药理学
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产品关联
DOI
PubMed
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 8
·1593
·
IF 3.06
Xin-Jun Yu,Chang-Yi Huang,Hong Chen,Dong-Sheng Wang,Jing-Liang Chen,Hui-Juan Li,Xiao-Yan Liu,Zhao Wang,Jie Sun,Zhi-Peng Wang
The traditional biochemical methods for analyzing cellular composition of oleaginous microorganisms are time-consuming, polluting, and expensive. In the present study, an FT-IR method was used to analyze the cellular composition of the marine oleaginous protistAurantiochytriumsp. during various research processes, such as strains screening, medium optimization, and fermentation, and was evaluated as a green, low-cost, high throughput, and accurate method compared with the traditional methods. A total of 109Aurantiochytriumsp. strains were screened for lipid and carbohydrate production and the best results were found for the strains No. 6 and No. 32. The yields and productivities could reach up to 47.2 g/L and 0.72 g/L/h for lipid, 21.6 g/L and 0.33 g/L/h for docosahexaenoic acid (DHA) in the strain No. 6, and 15.4 g/L and 0.18 g/L/h for carbohydrate in the strain No. 32, under the optimal conditions, respectively. These results confirmed potentials of the twoAurantiochytriumsp. strains for lipid, DHA, and carbohydrate productions at industrial scales. The FT-IR method in this study will facilitate research on the oleaginousAurantiochytriumsp., and the obtained two strains for lipid and carbohydrate productions will provide the foundations for their applications in medical, food, and feed industries.Keywords:Aurantiochytriumsp., carbohydrate;DHA;feed;FT-IR;high-throughput
研究领域:
生物技术
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海洋生物学
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DOI
PubMed
高影响因子
ANALYST
·
2023
·Vol. 148
·期 22
·5650-5657
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IF 4.2
Wenjing Gao,Ying Han,Liangqiang Chen,Xue Tan,Jieyou Liu,Jinghang Xie,Bin Li,Huilin Zhao,Shaoning Yu,Huabin Tu,Bin Feng,Fan Yang
Microbes are usually present as a specific microbiota, and their classification remains a challenge. MALDI-TOF MS is particularly successful in library-based microbial identification at the species level as it analyzes the molecular weight of peptides and ribosomal proteins. FT-IR allows more accurate classification of bacteria at the subspecies level due to the high sensitivity, specificity and repeatability of FT-IR signals from bacteria, which is not achievable with MALDI-TOF MS. Previous studies have shown that more accurate identification results can be obtained by the fusion of FT-IR and MALDI-TOF MS spectral data. Here, we constructed 20 groups of model microbiota samples and used FT-IR, MALDI-TOF MS, and their fusion data to classify them. Hierarchical clustering analysis (HCA) showed that the classification accuracy of FT-IR, MALDI-TOF MS, and the fusion data was 85%, 90%, and 100%, respectively. These results indicate that both FT-IR and MALDI-TOF MS can effectively classify specific microbiota, and the fusion of their spectral data could improve the classification accuracy. The FT-IR and MALDI-TOF MS data fusion strategy may be a promising technology for specific microbiota classification.
研究领域:
微生物学
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光谱学
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生物信息学
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DOI
PubMed
高影响因子
Membranes
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2020
·Vol. 10
·期 1
·12
·
IF 3.094
Xi Yang
The interfacial polymerization (IP) of piperazine (PIP) and trimesoyl chloride (TMC) has been extensively utilized to synthesize nanofiltration (NF) membranes. However, it is still a huge challenge to monitor the IP reaction, because of the fast reaction rate and the formed ultra-thin film. Herein, two effective strategies were applied to reduce the IP reaction rate: (1) the introduction of hydrophilic interlayers between the porous substrate and the formed polyamide layer, and (2) the addition of macromolecular additives in the aqueous solution of PIP. As a result, in situ Fourier transform infrared (FT-IR) spectroscopy was firstly used to monitor the IP reaction of PIP/TMC with hydrophilic interlayers or macromolecular additives in the aqueous solution of PIP. Moreover, the formed polyamide layer growth on the substrate was studied in a real-time manner. The in situ FT-IR experimental results confirmed that the IP reaction rates were effectively suppressed and that the formed polyamide thickness was reduced from 138 ± 24 nm to 46 ± 2 nm according to TEM observation. Furthermore, an optimized NF membrane with excellent performance was consequently obtained, which included boosted water permeation of about 141–238 (L/m2·h·MPa) and superior salt rejection of Na2SO4> 98.4%.Keywords:interfacial polymerization;in situ FT-IR spectroscopy;thin-film composite membrane;nanofiltration membrane
研究领域:
材料科学
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化学工程
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产品关联
DOI
PubMed
高影响因子
Food Chemistry-X
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2024
·
IF 6.5
Xuyan Zong,Xianjiang Zhou,Xinyue Cao,Shun Gao,Dongyang Zhang,Haoran Zhang,Ran Qiu,Yi Wang,Jianhang Wu,Li Li
Craft beer brewers need to learn process control strategies from traditional industrial production to ensure the consistent quality of the finished product. In this study, FT-IR combined with deep learning was used for the first time to model and analyze the Plato degree and total flavonoid content of Qingke beer during the mashing and boiling stages and to compare the effectiveness with traditional chemometrics methods. Two deep learning neural networks were designed, the effect of variable input methods on the effectiveness of the models was discussed. The experimental results showed that the CARS-LSTM model had the best predictive performance, not only as the best quantitative model for Plato in the mashing (R 2 p = 0.9368) and boiling (R 2 p = 0.9398) phases but also as the best model for TFC in the boiling phase (R 2 p = 0.9154). This study demonstrates the great potential of deep learning and provides a new approach to quality control analysis in beer brewing.
研究领域:
食品科学
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化学计量学
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人工智能
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF FOOD SCIENCE AND TECHNOLOGY-MYSORE
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2019
·Vol. 56
·期 5
·2355-2364
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IF 1.85
Manzoor Muhammad Faisal,Zeng Xin-An,Rahaman Abdul,Siddeeg Azhari,Aadil Rana Muhammad,Ahmed Zahoor,Li Jian,Niu Debao
The aim of this paper is to investigate the combined impact of pulsed electric field (PEF) and ultrasound (US) to evaluate the physicochemical, bioactive compounds and chemical structure of almond extract. Almond extract was first treated with PEF and then with US. Combined treatment (PEF–US) has attained the highest value of total phenolics, total flavonoids, condense tannins, anthocyanin contents and antioxidant activity in DPPH, reducing power and metal chelating activity than all other treatments. Among all those treatments, there was slightly visible difference in the color. Moreover, FT-IR spectra indicate that the effect of PEF-US on almond extract did not produce new carbonyl compounds, but led to the higher concentration of these compounds. This study demonstrated that the PEF-US could be useful for the extraction of bioactive compounds as well as improving the stability of volatile compounds.
研究领域:
食品科学
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植物化学
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DOI
高影响因子
DRUG DEVELOPMENT AND INDUSTRIAL PHARMACY
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2020
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IF 2.365
Jie Liu,Liang Fang,Chao Liu
Objective: This study was to clarify the molecular mechanism of viscoelastic performance variations of pressure-sensitive adhesive (PSA) with the addition of drugs by FT-IR spectroscopy and molecular modeling.Significance: Viscoelastic performance of PSA was frequently changed by the addition of drugs in drug-in-adhesive (DIA) patches. It may cause decrease of the physical stability and drug bio-adhesion issues for the development of DIA patch. But, the molecular details of drug–PSA interaction are not clarified.Methods: Model drugs including propranolol (PRO), oxybutynin (OXY), and escitalopram were added into patch with hydroxyl PSA (10%, w/w). Rheological study and thermal analysis were used to characterize the viscoelastic performance and free volume of PSA, respectively. 1H NMR was used to determine the quantity of hydroxyl group in the PSA. FT-IR study and molecular modeling were conducted to describe the types and interaction sites between drug and PSA molecule.Results: The results demonstrated that PRO interacted with –OH and –COOR groups of PSA, which interrupted the interaction between the PSA molecules, resulting in a plasticizing phenomenon of PSA. Escitalopram mainly interacted with –OH of PSA and decreased the rigidity of the drug-loaded PSA only in the high-frequency region. No obvious interaction was found between OXY and PSA, and the viscoelastic performance of PSA did not change significantly.Conclusion: The present study described the molecular mechanism of viscoelastic performance variation, especially the plasticizing effect. These results were essential for the design and development of transdermal patches from the viewpoint of viscoelastic performance.
研究领域:
药剂学
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材料科学
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生物医学工程
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF CONTROLLED RELEASE
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2016
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IF 7.441
Wenting Song,Peng Quan,Shanshan Li,Chao Liu,Siji Lv,Yongshan Zhao,Liang Fang
In patches, a drug must release from patches prior to its percutaneous absorption. Chemical enhancers have been used for several decades, but their roles in drug release from patches are poorly understood. In this work, the roles of chemical enhancers in bisoprolol tartrate (BSP-T) release from patches were probed in vitro and in vivo. More importantly, an innovative mechanism insight of chemical enhancers in drug release process was provided at molecular level. FT-IR spectroscopy and molecular modeling were employed to investigate the influence of chemical enhancers on drug-adhesive interaction. The results showed chemical enhancers like Span 80 , which had a strong ability forming hydrogen bonds , could decrease drug-adhesive interaction leading to the release of drug from adhesive of patches. Thermal analysis was conducted to research the influence of chemical enhancers on the thermodynamic properties of patch system. It showed that chemical enhancers promoted the formation of free volume of adhesive, which facilitated drug release process. By contrast, the influence on the thermodynamic properties of BSP-T was less effective in influencing BSP-T release process. In conclusion, chemical enhancers played an important role in facilitating BSP-T release from the adhesive DURO-TAK® 87-2287 of patches by decreasing drug-adhesive interaction and promoting the formation of free volume of adhesive. This work may be an important step in understanding the important roles of chemical enhancers in drug release process.
研究领域:
药剂学
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生物医学工程
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药物化学
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DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2017
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IF 3.648
Yaran Yin,Taotao Fu,Chunying Zhu,Youguang Ma
Densities and viscosities of binary mixtures {[Bmim][BF 4 ] + MDEA}, {MDEA + H 2 O} and ternary mixture {[Bmim][BF 4 ] + MDEA + H 2 O} were measured at T = (293.15–333.15) K. The volumetric and viscometric properties of binary and ternary mixtures, such as excess molar volume ( V E ), viscosity deviation (Δ η ), excess Gibbs energy of activation of viscous flow (Δ G ⁎E ), and Grunberg-Nissan interaction parameter ( G 12 ), were deduced from experimental data. The excess molar volumes and viscosities data were used to calculate the Redlich-Kister and Jouyban-Acree equations coefficients for binary mixtures , and Singh et al. and Jouyban-Acree extended equations coefficients for ternary mixtures. The intermolecular interactions in binary and ternary mixtures were discussed through volumetric and viscometric properties and FT-IR spectroscopic analysis .
研究领域:
物理化学
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材料科学
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产品关联
DOI
高影响因子
ACS Omega
·
2022
·
IF 4.132
Prince Kumar Singh,Jagreeti Singh,Tapas Medhi,Aditya Kumar
Diabetes is a group of metabolic disorders characterized by elevated blood sugar levels, leading to many undesirable health consequences. There are many herbal formulations, traditionally used by the Northeast Indian population for disease management. These formulations require scientific validations to optimize their efficacy and increase their popularity. In this study, we attempt to scientifically validate a polyherbal formulation traditionally used for the management of diabetes through preliminary phytochemicals investigation, characterization of potential phytochemicals using Fourier transform infrared (FT-IR) spectroscopy, high-resolution liquid chromatography mass spectrometry (HR-LC/MS) analysis, and in silico characterization of physiochemical, drug-likeness, and pharmacokinetic properties of identified phytochemical compounds. Qualitative phytochemical screening of various extracts of the formulation confirmed the presence of alkaloids, phenols and tannins, flavonoids, fats, and oils. Phytochemical quantification of the various extracts showed that the highest total phenolic content is present in the ethanolic extract (35.61 ± 0.15 mg GAE/g), while the highest total flavonoid content is present in the chloroform extract (76.33 ± 2.96 mg QE/g) of the formulation. FT-IR spectroscopic analysis revealed various characteristic band values with various functional groups in the formulation extract such as amines, alcohol, fluoro compounds, phenol, alkane, alkene, and conjugated acid groups. HR-LC/MS analyses identified nearly 51 compounds including 9 small peptides and 42 potential phytochemical compounds. In silico SwissADME analysis of identified compounds revealed 25 potential compounds following Lipinski’s rule and showing drug-like characteristics, and out of them, 16 compounds exhibited good oral bioavailability, as revealed in the bioavailability radar. The overall study showed that the presented polyherbal formulation is enriched with bio-active phytochemical compounds with good pharmaceutical values.
研究领域:
药理学
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植物化学
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生物信息学
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DOI
PubMed
高影响因子
Applied Sciences-Basel
·
2019
·Vol. 9
·期 24
·5336
·
IF 2.217
Qi XIA,Lei-ming YUAN,Xiaojing CHEN,Liuwei MENG,Guangzao HUANG
Featured ApplicationThe quality of methanol gasoline is important to internal combustion engines. Infrared spectroscopy technology shows its feasibility to qualitatively and quantitatively measure the quality of gasoline. Combined with the chemometrics, this technology can be used to determinate the adulteration category or fineness, providing the qualified gasoline for the market. Spectra analytical technology is a promising method in applying in the gasoline industry and speeding up the industrial application.AbstractMethanol gasoline blends are a more economical, and environmentally friendly fuels than gasoline alone, and are widely used in the transportation industry. The content of methanol in methanol gasoline plays an important role in ensuring the quality of gasoline. In some solutions, due to the shortage of energy and illegal profits, the problem of gasoline adulteration and its fineness, has received more and more attention, which would seriously affect the operating condition and service life of internal combustion engines. Therefore, it is very important to identify the correct level of gasoline. However, the traditional detection method is complex and time-consuming. To this end, the feasibility of using attenuated total reflectance Fourier transform infrared (ATR-FTIR) methods coupled with chemometrics methods were investigated to quantitatively and qualitatively analyze methanol gasoline. The qualitative analysis result of partial least squares discriminant analysis (PLS-DA) obtained 100% and 98.66% accuracy in the calibration set and the prediction set, respectively. As for quantitative analysis; two regression algorithms of partial least squares regression (PLSR) and the least square support vector machine (LS-SVM), as well as two variables selection methods of the successive projections algorithm (UVE) competitive adaptive reweighted sampling (CARS) and uninformative variable elimination (UVE) were combined to establish the quantitative model. By comparing the performance of the optimal models; the UVE-PLSR model performed best with a residual predictive deviation (RPD) value of 6.420. The qualitative and quantitative analysis results demonstrate the feasibility of using ATR-FTIR spectra to detect the methanol in methanol gasoline. It is believed that the promising IR spectra will be widely used in gasoline energy quality control in the further.Keywords:methanol gasoline;infrared spectroscopy;partial least square discriminant analysis (PLS-DA);multivariate regression;variable selection
研究领域:
化学计量学
·
能源科学
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产品关联
DOI
高影响因子
International Journal of Electrochemical Science
·
2025
·
IF 2.4
Tong Li,Baokang Jin,Changpeng Lv,Xuemei Shen,Mei Yang
Quinone is a bioactive compound present in some traditional Chinese medicines and participates in numerous biological processes. The carbonyl group in quinone serves as the active center in electrochemical reactions, functioning as an excellent carrier of electron transfer. In this study, in situ Fourier transform infrared (FT-IR) spectroelectrochemistry enables the real-time tracking of three-dimensional (3D) information at molecular level of different substances throughout the electrochemical process. The detection of absorption peaks corresponding to dimerization and hydrogen bonding in the Fourier transform infrared 3D spectra proves that the electrochemical reduction of duroquinone (DQ) in anhydrous acetonitrile involves dimer formation and development of intramolecular hydrogen bonds within monovalent anion radicals. Con sistent with these findings, cyclic voltammetry reveals two pairs of redox peaks and one irreversible anodic peak. Surprisingly, ionic liquids with complex structures of ions, such as 1-butyl-3-methylimidazolium tetrafluoroborate (BMIMBF 4 ) and 1-butyl-3-methylimidazolium hexafluorophosphate (BMIMPF 6 ), make the reduction simpler. Conversely, the transformation of DQ to DQ •- and subsequently to DQ 2- without dimer or hydrogen bond occurring, as clearly observed in the infrared cyclic voltabsorptometry (CVA) and derivative cyclic voltabsorptometry (DCVA). DQ undergoes a straightforward, sequential two-step, one-electron transfer process facilitated by the unique composition of ionic liquids, potentially prompting further evaluation of the roles of cations and anions in ionic liquids.
研究领域:
电化学
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光谱学
·
分析化学
·
物理化学
·
材料科学
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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）