Journal of Food Measurement and Characterization
·
2022
·Vol. 16
·期 4
·2811-2819
·
IF 3.006
Wu Ping,Ben Tingting,Zou Hui,Chen Yilun
The phenolic compounds in dandelion were extracted using different ethanol percentage solutions, identified with HPLC-MS, and their scavenging capabilities of DPPH, ABTS and OH radicals were determined. Then the excitation-emission matrix fluorescence spectroscopy coupled with parallel factor analysis (PARAFAC) was conveyed to analyze the relationship between phenolics, components scores of PARAFAC model and antioxidant capacities, based on linear regression method. The results showed that the relative content of chicoric acid, esculetin, caffeic acid, gallic acid monohydrate, eupatilin, caffeic acid-3-glucoside, corchorifatty acid F, and luteolin was higher than 0.5%, and the extraction solutions with 100% and 75% water had a better scavenging capacity of DPPH, ABTS and OH radicals. Two components PARAFAC model was identified with the comparatively higher sum of squares, core consistency values, and lower interactions numbers, and the established equations indicated the component scores had a linear regression relationship with antioxidant capacities of DPPH, and ABTS. The paper was proposed for the first time that the component scores of PARAFAC model might be treated as a useful indication for antioxidant capacity evaluation.
研究领域:
植物化学
·
分析化学
·
食品科学
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DOI
高影响因子
SCIENCE OF THE TOTAL ENVIRONMENT
·
2019
·
IF 5.589
Jing Wei,Chen Tu,Guodong Yuan,Yongqiang Zhou,Hailong Wang,Jian Lu
Multiple spectroscopic technologies and chemometric analyses were combined to explore the compositional characteristics and Cu binding performance of biochar-derived dissolved organic matter (DOM). The DOM samples were extracted from biochars produced from lignocellulose-rich rapeseed cake (RSC) by pyrolysis at 300, 500, and 700 °C (i.e., RSC300, RSC500, RSC700). Fourier transform infrared spectroscopy (FTIR) and carbon K-edge near-edge X-ray absorption fine structure spectroscopy (NEXAFS) analyses were combined to elucidate the molecular-level C species in the DOM. With the increasing pyrolysis temperature, DOM aromaticity increased, whereas the proportion of metal complexing sites (e.g., carboxyl and phenolic groups) decreased. Fluorescence excitation-emission matrix (EEM) spectroscopy with parallel factor analysis (PARAFAC) indicated that biochar DOM, irrespective of pyrolysis temperature, was mostly composed of three types of humic-like components (C1–C3), and a small amount of a protein-like component (C4). As charring temperature increased, DOM concentrations decreased substantially, but the humic-like C3 with abundant aromatic structures became predominant. Fluorescence quenching experiment and two-dimensional correlation spectroscopy (2D-COS) analysis suggested that the preferential Cu(II) binding fractions of the DOM were the humic-like substances. Moreover, the quenching curve fitting results for individual components indicated that despite the Cu(II) binding affinity was slightly enhanced as the pyrolysis temperature increased, the binding capacities of the four components decreased. In general, the DOM components from RSC biochar exhibited limited Cu(II) binding capacities (2.18–17.7 μmol L −1 ). Results from this study improved understanding of the mechanisms by which biochar DOM interacts with Cu, and provided tools for fast screening of biochars to reduce their environmental risks.
研究领域:
环境科学
·
土壤化学
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DOI
PubMed
高影响因子
ACS ES&T Water
·
2022
·
IF 0
Tingting Zhu,Bin Liu,Senlin Shao
In this study, peracetic acid (PAA) preoxidation based on Fe(II) and UV activation was proposed to mitigate the membrane fouling caused by natural organic matters (NOM) in surface water. Owing to the dual effect of oxidation and coagulation, Fe(II)/UV/PAA preoxidation was an efficient alternative strategy prior to the ultrafiltration (UF) process, with a significantly improved membrane flux by 2.35 times and a remarkably lessened reversible fouling and irreversible fouling resistance by 95.6% and 95.7%, respectively. The degradation effect of naproxen (NAP) exhibited that the oxidation capacities followed the sequence of Fe(II)/UV/PAA > UV/PAA > Fe(II)/PAA > Fe(II)/UV. Among them, the UV/PAA system with stronger oxidative capacity exerted superior removal of organics and irreversible fouling than the Fe(II)/PAA system. For the first time, the PARAFAC-EEMs method was employed to monitor the degradation effect of oxidation on hydrophilic/hydrophobic (HPI/HPO) parts in NOM components and their influence on membrane fouling. It was found that R–C• produced by the UV/PAA process preferentially degraded C1HPI, C2HPI, and C3N-HPO components, and the recalcitrant foulants that caused irreversible fouling in the Fe(II)/UV/PAA system were small hydrophobic proteins. Moreover, the novel prediction of membrane fouling revealed that C1HPI had a higher correlation with irreversible membrane fouling than C1N-HPO. There was a certain correlation between the irreversible fouling resistance and tyrosine-like proteins and a poor correlation with humics. Hence, the PARAFAC-EEMs method has a great potential for rapid detection and prediction of membrane fouling caused by the HPI/HPO parts of different fluorescent NOM components.
研究领域:
环境科学
·
水处理工程
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DOI
WATER RESEARCH
·
2023
·
IF 12.8
Min-Hui Cai,Ye-Chao Tian,Ai-Min Li,Yan Li,Yu-Ze Han,Wen-Xiang Ji,Qing Zhou,Jun Li,Wen-Tao Li
Changes in spectral features and molecular weight (MW) of dissolved organic matter (DOM) along the A/A/O processes in eight full-scale wastewater treatment plants (WWTPs) were characterized using size exclusion chromatography with a diode array detector, a fluorescence detector and an organic carbon detector in tandem (SEC-DAD-FLD-OCD) as well as bulk water quality parameters. The parallel factor (PARAFAC) and the nonnegative matrix factorization (NMF) analyses have been effectively applied to the postprocessing of SEC-FLD fingerprints and SEC-OCD chromatograms, respectively. Individual SEC-FLD-PARAFAC or SEC-OCD-NMF components may span a broad range of MW, indicating that these SEC fractions within the same component were cognate and varied coherently across the dataset samples. The SEC-FLD-PARAFAC modeling and SEC-OCD-NMF analysis have clearly and concisely presented that the dramatic decreases of dissolved organic carbon, UV absorbance at 254 nm and protein-like fluorescence at Ex280/Em350 nm in the anaerobic process were primarily associated with the degradation of the large MW proteinaceous and polysaccharide-like biopolymers. It has also revealed that fluorescence of humic acid-like fractions increased significantly during the anaerobic process, but fluorescence of fulvic acid-like and humic substances’ building blocks decreased slightly. Laboratory experiments further confirmed the presence of the humification process in anaerobic processes, and the formation of humic acid-like fluorophores may be associated with carbohydrate metabolism. The combination of SEC-FLD-PARAFAC and SEC-OCD-NMF helped to establish the links between changes in bulk water quality parameters and the evolution of SEC MW fractions, which provides a more in-depth insight into wastewater DOM treatability and enables the optimization of wastewater treatment processes.
研究领域:
环境科学
·
污水处理
✓ 已验证
产品关联
DOI
PubMed
高影响因子
MICROCHEMICAL JOURNAL
·
2018
·
IF 2.746
Xiao-Hua Zhang,Xiang-Dong Qing,Hai-Long Wu
In this paper, the ‘third-order advantage’ was explored through comparing the performance of PARAFAC and four-way PARAFAC using simulated and experimental data sets. The results demonstrated that the third-order calibration method could extract more inherent information from the data, and easily solve the problems of serious collinearity, high-intensity noise and strong background interference. As an example, a real experimental data set has been processed for the quantitative analysis of three phenolic acids in cosmetic samples. However, PARAFAC is disappointing due to serious collinearity and high-intensity noise of the experimental data in this report. In contrast, the satisfactory results (average recovery, 99.96–101.49%, average relative error, 6.26–13.48%) are provided by four-way PARAFAC.
研究领域:
分析化学
·
复杂系统建模
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产品关联
DOI
高影响因子
Chemosensors
·
2023
·Vol. 11
·期 1
·53
·
IF 4.2
Xiang-Dong Qing,Xiao-Hua Zhang,Rong An,Jin Zhang,Ling Xu,Ludovic Duponchel
Human activity today produces a large number of pollutants that end up in the environment, such as soil, water, and airborne particles. The first objective of this work is to introduce a new third-order multivariate calibration approach called self-weighted alternating quadrilinear decomposition (SWAQLD) for the analysis of organic pollutant of fluorene (FLU) in different water systems. One simulated and two real four-way data sets are used to study the potential of the proposed approach in comparison with two classical algorithms, namely alternating quadrilinear decomposition (AQLD) and parallel factor analysis (PARAFAC). The results of simulated data show that SWAQLD inherits the advantages of PARAFAC in terms of not only tolerance to experimental noise but also a fast convergence and a certain robustness to overestimation of the rank of the models from AQLD. The second objective of this work is to propose a new way of generating third-order data using excitation–emission matrix phosphorescence (EEMP) at room temperature for the study of the kinetic process of oxidation of FLU in complex chemical systems. The obtained rate constant and half-life of the FLU oxidation, on average, are 0.015 min−1and 45.5 min for free-interference water and 0.017 min−1and 40.0 min for wastewater, respectively. Research results show that SWAQLD coupled with EEMP allows the quantification and kinetic monitoring of FLU in analytical conditions of different complexities with excellent robustness to the choice of the number of model components.Keywords:third-order multivariate calibration;SWAQLD;AQLD;PARAFAC;phosphorescence;fluorene;wastewater
研究领域:
分析化学
·
环境科学
✓ 已验证
产品关联
DOI
高影响因子
RSC Advances
·
2024
·Vol. 14
·期 4
·2235-2242
·
IF 3.9
Wei Zhu,Ruifang Yang,Nanjing Zhao,Gaofang Yin,Jianguo Liu
Phenolic compounds are toxic chemical pollutants present in water. Three-dimensional fluorescence spectroscopy analysis is an effective and rapid method for real-time phenol monitoring in aquatic environments. However, similar chemical structures of phenols result in highly overlapping three-dimensional fluorescence spectra. Therefore, it is extremely difficult to analyze and quantify the concentration of components in a mixture system that includes two or more phenolic compounds. In this article, we study the mixed phenol system containing phenol, o-cresol, p-cresol, m-cresol, catechol, and resorcinol combined with excitation-emission matrix (EEM) fluorescence data. A multivariate statistical method called best linear unbiased prediction (BLUP) is proposed to analyze the spectra with the aim to achieve quantitative results and a trilinear decomposition algorithm called parallel factor analysis (PARAFAC) was used for comparison. Two experiments with different calibration samples were set to validate the effectiveness of BLUP through recovery, ARecovery (Average Recovery), AREP (Average Relative Error of Prediction), and RMSE (Root Mean Square Error). Overall, the average recovery of each component in experiment 1 and experiment 2 ranged from 95.91% to 111.62% and 82.91% to 129.02%, respectively. Based on the results of the experiments, the concentration of phenolic compounds in water can be quantitatively determined by combining three-dimensional fluorescence spectroscopy with the BLUP method.
研究领域:
环境科学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
ANALYST
·
2011
·Vol. 136
·期 22
·4794-4801
·
IF 3.913
Yongnian Ni,Ruirui Zhu,Serge Kokot
The interaction of aspirin and ibuprofen with bovine serum albumin (BSA) was studied by spectrofluorimetry under simulated physiological conditions. Both aspirin and ibuprofen quenched the intrinsic fluorescence of BSA and the binding ratios obtained were 2 : 1 for aspirin–BSA and 3 : 1 for ibuprofen–BSA interactions, respectively. The thermodynamic parameters (ΔH, ΔS and ΔG) obtained from the fluorescence spectroscopy data showed that the binding of aspirin to BSA involved van der Waals interactions and hydrogen bonds. Competitive experiments using warfarin and diazepam as site markers indicated that aspirin was mainly located in the hydrophobic pocket of site II of the protein as well as to a small extent in site I. Furthermore, the competitive interaction of the aspirin and ibuprofen with BSA, which was studied with the use of the three-way excitation–emission fluorescence spectra and a parallel factor analysis (PARAFAC) chemometrics method, showed that the competitive effect of ibuprofen was stronger than that of aspirin, i.e. the former molecule replaced the aspirin from the aspirin–BSA complex.
研究领域:
生物化学
·
药物化学
·
分子生物学
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产品关联
DOI
PubMed
高影响因子
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
·
2014
·
IF 2.381
Xiang-Dong Qing,Hai-Long Wu,Xiu-Fang Yan,Yong Li,Li-Qun Ouyang,Chong-Chong Nie,Ru-Qin Yu
Four-way room-temperature phosphorescence (RTP) data recorded by following the kinetic evolution of excitation–emission phosphorescence matrices (EEPMs) have been analyzed for the first time by third-order calibration based on parallel factor analysis (PARAFAC), alternating weighted residue constraint quadrilinear decomposition (AWRCQLD) and alternating quadrilinear decomposition (AQLD) algorithms. The AQLD constructed in pseudo-fully stretched matrix forms of quadrilinear model was a new third-order calibration algorithm, which was developed as a direct extension of alternating trilinear decomposition for quadrilinear data. These methodologies were applied to investigate the hydrolysis kinetic of carbaryl even in the presence of an uncalibrated phosphorescence background and comparisons among them were done subsequently. Spectral background drift produced in measured dataset was overcome by means of modeling the drift as an additional component as well as the analyte of interest in the mathematical model . Satisfactory results were obtained for determination of carbaryl in spiked tap water samples. The spectral and kinetic time profiles resolved by these methodologies were in good agreement with experimental observations. The present work successfully faced the difficulty in investigating the hydrolysis kinetic of analyte with the RTP techniques, opening a new approach for third-order data generation and subsequent third-order calibration.
研究领域:
分析化学
·
环境科学
✓ 已验证
产品关联
DOI
高影响因子
SCIENCE OF THE TOTAL ENVIRONMENT
·
2019
·
IF 5.589
Ze-Chen Gao,Yi-Li Lin,Bin Xu,Ying Xia,Chen-Yan Hu,Tian-Yang Zhang,Tong-Cheng Cao,Yang Pan,Nai-Yun Gao
This study compared the degradation of dissolved organic matter (DOM) by UV/chlorine advanced oxidation processes (AOPs) with emerging ultraviolet light-emitting diode (UV-LED, 275 nm) and traditional low pressure UV (LPUV, 254 nm) as UV sources. Excitation emission matrix-parallel factor (EEM-PARAFAC) analysis and two-dimensional (2D) correlation gel permeation chromatograph were applied to explore the evolutions of DOM during oxidation processes. The degradation behaviors of DOM indicated by UV absorbance at 254 nm (UV 254 ), dissolved organic carbon (DOC), and fluorophores fitted the pseudo-first-order kinetics well. The removal efficiency of DOM was similar under UV-LED and LPUV irradiation alone. However, UV-LED exhibited much higher degradation rates (increased by 29–160%) than LPUV regardless of the tracking variables during UV/chlorine processes. For three PARAFAC components, humic-like fluorescences were preferentially degraded by UV/chlorine oxidation compared with protein-like fluorescence potentially due to the differences of electronic moieties and molecular weight (MW). The decline in UV 254 , DOC, and fluorophores increased with increasing chlorine dosage; linear correlations between those indicators were observed during the two AOPs. Moreover, UV-LED/chlorine could achieve greater extents of MW change. Our study demonstrated that UV-LED could be a superior alternative for the future selection of UV source in the UV/chlorine process.
研究领域:
环境科学
·
水处理
·
化学工程
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF HAZARDOUS MATERIALS
·
2023
·
IF 13.6
Libing Liu,Lei Du,Sen Lu,Bo Yang,Xu Zhao,Deli Wu,Xunchang Fei,Hongping He,Dongsheng Wang
Various combined processes with pre-coagulation have been developed for biologically treated landfill leachate , but the microscopic-level processes occurring during coagulation remain largely unknown. Herein, dissolved organic matter (DOM) fate using fluorescence excitation emission matrix spectroscopy combined with parallel factor analysis and electrospray ionization coupled Fourier transform-ion cyclotron resonance mass spectrometry and concomitant heavy metal (HM) behaviors were explored at the molecular level. In addition, AlCl 3 and two polyaluminum chloride (PACl) species (dominated by [AlO 4 Al 12 (OH) 24 (H 2 O) 12 ] 7+ and [(AlO 4 ) 2 Al 28 (OH) 56 (H 2 O) 26 ] 18+ , respectively) were used. The results show that all coagulants are efficient at removing DOM. PACl was found to be advantageous over AlCl 3 in overcoming pH fluctuation, which is ascribed to the different dominant mechanisms, namely, entrapment and sweep flocculation for AlCl 3 and charge neutralization for PACl. Consequently, PACl was more effective at removing humic substances , usually high-molecular-weight, oxygen-rich and unsaturated, than protein substances. For HM removal, PACl was likewise better and more stable, where As, Cu, Ni, Co and Hg were removed predominantly via adsorption, and Cr, Zn, Pb, Cd and Mn were removed via coprecipitation . Correlation analysis showed that humic substances tended to complex with HMs and be removed synergistically due to the ubiquitous occurrences of aromatic structures and oxygen-containing functional groups.
研究领域:
环境科学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Analytical Methods
·
2014
·Vol. 6
·期 16
·6358-6368
·
IF 1.938
Chao Kang,Hai-Long Wu,Shou-Xia Xiang,Li-Xia Xie,Ya-Juan Liu,Yong-Jie Yu,Jing-Jing Sun,Ru-Qin Yu
A practical analytical method based on intrinsic fluorescence is proposed for simultaneous determination of L-phenylalanine, L-tyrosine, and L-tryptophan in cell culture and human plasma. By using a three-way calibration method coupled with excitation–emission matrix fluorescence, the proposed method successfully achieved quantitative analysis of the three aromatic amino acids in the two different complex systems simultaneously, even in the presence of three unknown, uncalibrated serious interferents. The method needs little preparation by using “mathematical separation” instead of chemical or physical separation, which makes it efficient and environmentally friendly. Satisfactory results have been achieved for calibration, validation, and prediction sets. For phenylalanine, tyrosine, and tryptophan, the calibration ranges are 6.00 to 60.00, 0.40 to 4.00, and 0.10 to 1.00 μg mL−1 respectively. The average spike recoveries (mean ± standard deviation) are 98.5 ± 7.8%, 103.7 ± 6.9%, and 102.3 ± 7.9% respectively. The relative errors are −4.2%, 6.3%, and −0.8% for predicting real contents of phenylalanine, tyrosine, and tryptophan in cell culture respectively. Additionally, we discussed the potential of the three-way calibration method for determining analytes of interest in different systems simultaneously, to further explore the second-order advantages. The paired t-test results indicate that the predicted results between prediction in two systems simultaneously and prediction in a single system individually have no significant difference. The satisfactory results obtained in this work indicate that the use of the three-way calibration method coupled with the EEM array is a promising tool for multi-component simultaneous determination in multiple complex systems containing uncalibrated spectral interferents.
研究领域:
分析化学
·
生物化学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）