Pub Date : 2023-03-31DOI: 10.1080/00387010.2023.2194366
Rachna Joshi, P. Kumar, Alok Kumar Singh Jha, M. Mohan
Abstract Investigation has been made to realize the effect of femtosecond Gaussian laser pulse interaction with atom embedded in Debye plasma. An ab-intio simulation has been performed using the accurate Crank-Nicholson technique for solving the time-dependent Schrodinger equation in space and time. The effect of femtosecond pulse is simulated by varying the field strength and Debye length, which results from single to Multiphoton processes. The complex behavior of ground, excited states, and ionization probabilities have been studied at different laser intensities. Both off-resonant and near-resonant cases of laser frequency with respect to the bound states of the system have been considered. A point worth mentioning is that the effect of plasma, at various temperature, on Above-Threshold-Ionization spectra due to the absorption of photons in the continuum is also shown. The present work will be useful in advancing the potential technology of imaging and steering of electronic dynamics, on the femtosecond time scale.
{"title":"Above Threshold Ionization spectra for Debye plasma embedded atom interacting with femtosecond laser pulse","authors":"Rachna Joshi, P. Kumar, Alok Kumar Singh Jha, M. Mohan","doi":"10.1080/00387010.2023.2194366","DOIUrl":"https://doi.org/10.1080/00387010.2023.2194366","url":null,"abstract":"Abstract Investigation has been made to realize the effect of femtosecond Gaussian laser pulse interaction with atom embedded in Debye plasma. An ab-intio simulation has been performed using the accurate Crank-Nicholson technique for solving the time-dependent Schrodinger equation in space and time. The effect of femtosecond pulse is simulated by varying the field strength and Debye length, which results from single to Multiphoton processes. The complex behavior of ground, excited states, and ionization probabilities have been studied at different laser intensities. Both off-resonant and near-resonant cases of laser frequency with respect to the bound states of the system have been considered. A point worth mentioning is that the effect of plasma, at various temperature, on Above-Threshold-Ionization spectra due to the absorption of photons in the continuum is also shown. The present work will be useful in advancing the potential technology of imaging and steering of electronic dynamics, on the femtosecond time scale.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"194 - 203"},"PeriodicalIF":1.7,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49109134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-03-07DOI: 10.1080/00387010.2023.2184833
Shao-Liang Jiang, Lu Hu, Song‐Bo Kou, Li Li, Jie‐Hua Shi
Abstract Ibrutinib, as an oral Bruton’s tyrosine kinase inhibitor, has highly potent, covalent irreversible, and other characteristics. In this work, the binding characteristics of ibrutinib with bovine serum albumin were investigated using multi-spectroscopic techniques and molecular simulations. The findings demonstrated that ibrutinib could quench the endogenous fluorescence of bovine serum albumin by static quenching mode, meanwhile bovine serum albumin could also quench the fluorescence of ibrutinib. In the binding process of ibrutinib with bovine serum albumin, ibrutinib caused a bathochromic shift in the absorption band of bovine serum albumin, further indicating that ibrutinib and bovine serum albumin formed a ground state ibrutinib and bovine serum albumin complex. It is confirmed that ibrutinib has a strong affinity to bovine serum albumin due to the binding constant of more 104 M−1. Experimental findings showed that ibrutinib resulted in the decrease in the hydrophobicity or the enhancement in the polarity of the surroundings around Tyr and Trp residues of bovine serum albumin and diminishing in α-helix and β-sheet content of bovine serum albumin. The findings from site-competition experiments confirmed that the binding site of ibrutinib onto bovine serum albumin was the same as that of ibuprofen, that is, ibrutinib bound to the site II' site of bovine serum albumin, which was verified by molecular docking. The findings from thermodynamic analysis revealed that ibrutinib spontaneously bound onto bovine serum albumin through an enthalpy-driven and the driving forces included hydrogen bonding and van der Waals forces being the dominating forces. The findings from molecular dynamics simulation confirmed that some residues such as ARG-208, ALA-209, ALA-212, LEU-326, and LYS-350 made major contributions in ibrutinib and bovine serum albumin complexation.
{"title":"Binding characteristics of Bruton’s tyrosine kinase inhibitor ibrutinib with bovine serum albumin: multi-spectroscopic combined with molecular simulation","authors":"Shao-Liang Jiang, Lu Hu, Song‐Bo Kou, Li Li, Jie‐Hua Shi","doi":"10.1080/00387010.2023.2184833","DOIUrl":"https://doi.org/10.1080/00387010.2023.2184833","url":null,"abstract":"Abstract Ibrutinib, as an oral Bruton’s tyrosine kinase inhibitor, has highly potent, covalent irreversible, and other characteristics. In this work, the binding characteristics of ibrutinib with bovine serum albumin were investigated using multi-spectroscopic techniques and molecular simulations. The findings demonstrated that ibrutinib could quench the endogenous fluorescence of bovine serum albumin by static quenching mode, meanwhile bovine serum albumin could also quench the fluorescence of ibrutinib. In the binding process of ibrutinib with bovine serum albumin, ibrutinib caused a bathochromic shift in the absorption band of bovine serum albumin, further indicating that ibrutinib and bovine serum albumin formed a ground state ibrutinib and bovine serum albumin complex. It is confirmed that ibrutinib has a strong affinity to bovine serum albumin due to the binding constant of more 104 M−1. Experimental findings showed that ibrutinib resulted in the decrease in the hydrophobicity or the enhancement in the polarity of the surroundings around Tyr and Trp residues of bovine serum albumin and diminishing in α-helix and β-sheet content of bovine serum albumin. The findings from site-competition experiments confirmed that the binding site of ibrutinib onto bovine serum albumin was the same as that of ibuprofen, that is, ibrutinib bound to the site II' site of bovine serum albumin, which was verified by molecular docking. The findings from thermodynamic analysis revealed that ibrutinib spontaneously bound onto bovine serum albumin through an enthalpy-driven and the driving forces included hydrogen bonding and van der Waals forces being the dominating forces. The findings from molecular dynamics simulation confirmed that some residues such as ARG-208, ALA-209, ALA-212, LEU-326, and LYS-350 made major contributions in ibrutinib and bovine serum albumin complexation.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"166 - 182"},"PeriodicalIF":1.7,"publicationDate":"2023-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44265560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-03-02DOI: 10.1080/00387010.2023.2182323
A. Jeelani, S. Muthu, Fazilath Basha A, Ahmad Irfan, Rajesh R
Abstract This work presents the nature of N-benzyloxycarbonyl-l-serine through quantum chemical calculations and spectral analysis. The optimized geometry and vibrational frequencies were computed by density functional theory. The geometric parameters were theoretically obtained and those values were compared with experimental data. The calculated vibrational wavenumbers of the heading compound display exact agreement with the recorded spectrum. The frontier molecular orbital band gap energy confirmed that the heading compound has a good reactivity and stability of the molecule. The theoretical UV-Vis spectrum turned into analysis in gas and with different solvents. The nuclear magnetic resonance spectrum was calculated. Each evaluation was in comparison with the experimental ones. The molecular electrostatic potential energy map is an effective model to identify electrophilic and nucleophilic sites. Further, natural bond orbital and Mulliken charge analysis had been additionally calculated. Drug-likeness studies were carried out. This result shows that the heading compound has a good biological activity. Anticancer activity was tested based on the molecular docking evaluation and it was diagnosed that the heading compound can act as a potential inhibitor of liver cancer.
{"title":"Experimental spectroscopic and quantum computational investigation and molecular docking analysis of N-benzyloxycarbonyl-l-serine – an anticancer agent","authors":"A. Jeelani, S. Muthu, Fazilath Basha A, Ahmad Irfan, Rajesh R","doi":"10.1080/00387010.2023.2182323","DOIUrl":"https://doi.org/10.1080/00387010.2023.2182323","url":null,"abstract":"Abstract This work presents the nature of N-benzyloxycarbonyl-l-serine through quantum chemical calculations and spectral analysis. The optimized geometry and vibrational frequencies were computed by density functional theory. The geometric parameters were theoretically obtained and those values were compared with experimental data. The calculated vibrational wavenumbers of the heading compound display exact agreement with the recorded spectrum. The frontier molecular orbital band gap energy confirmed that the heading compound has a good reactivity and stability of the molecule. The theoretical UV-Vis spectrum turned into analysis in gas and with different solvents. The nuclear magnetic resonance spectrum was calculated. Each evaluation was in comparison with the experimental ones. The molecular electrostatic potential energy map is an effective model to identify electrophilic and nucleophilic sites. Further, natural bond orbital and Mulliken charge analysis had been additionally calculated. Drug-likeness studies were carried out. This result shows that the heading compound has a good biological activity. Anticancer activity was tested based on the molecular docking evaluation and it was diagnosed that the heading compound can act as a potential inhibitor of liver cancer.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"147 - 165"},"PeriodicalIF":1.7,"publicationDate":"2023-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44041790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-02-25DOI: 10.1080/00387010.2023.2181822
A. De Lorenzi Pezzolo, Amedeo Dal Fabbro, Agata Alterio
Abstract In this work the study of the green pigments employed by ancient Romans in the decoration of 50 wall fragments from buildings of different ages located in seven archaeological sites of the Augustean X Regio (Venetia et Histria) is presented. The pigments are green earths—celadonite and glauconite, the latter associated to variable amounts of smectites—as found through mid-Infrared Fourier Transform Spectroscopy and as confirmed by Principal Component Analysis. The investigation was performed in suitable spectral ranges that while accounting for all the most intense absorptions of green earths allowed to minimize the influence of absorptions due to accessory minerals in the pigment ores or to the mineral species contained in the preparatory layers of the painted fragments (carbonates, quartz, kaolinite and gypsum) and sampled with the pigment. Three commercial green pigments consisting of the minerals celadonite and glauconite were also considered to check the soundness of the approach followed for the identification of the historical pigments and the reliability of the results obtained. For the first time it is shown that Principal Component Analysis is an effective tool to confirm the results of conventional spectroscopic analysis of the two green earths celadonite and glauconite.
摘要在这项工作中，研究了古罗马人在装饰奥古斯都十区（Venetia et Histria）七个考古遗址中50个不同年代建筑的墙壁碎片时使用的绿色颜料。这些颜料是绿地球——青瓷石和海绿石，后者与不同数量的蒙脱石有关——通过中红外傅立叶变换光谱发现，并通过主成分分析得到证实。调查在适当的光谱范围内进行，在考虑到所有最强烈的绿土吸收的同时，允许最大限度地减少由于颜料矿石中的副矿物或油漆碎片（碳酸盐、石英、高岭石和石膏）的预备层中所含矿物种类引起的吸收的影响，并用颜料取样。还考虑了由矿物青瓷和海绿石组成的三种商业绿色颜料，以检查用于识别历史颜料的方法的可靠性和所获得结果的可靠性。首次表明，主成分分析是证实两种稀土青瓷和海绿石常规光谱分析结果的有效工具。
{"title":"Spectroscopic and chemometric characterization of green earth pigments employed by ancient Romans in the wall decoration of buildings in the X Regio (Venetia et Histria)","authors":"A. De Lorenzi Pezzolo, Amedeo Dal Fabbro, Agata Alterio","doi":"10.1080/00387010.2023.2181822","DOIUrl":"https://doi.org/10.1080/00387010.2023.2181822","url":null,"abstract":"Abstract In this work the study of the green pigments employed by ancient Romans in the decoration of 50 wall fragments from buildings of different ages located in seven archaeological sites of the Augustean X Regio (Venetia et Histria) is presented. The pigments are green earths—celadonite and glauconite, the latter associated to variable amounts of smectites—as found through mid-Infrared Fourier Transform Spectroscopy and as confirmed by Principal Component Analysis. The investigation was performed in suitable spectral ranges that while accounting for all the most intense absorptions of green earths allowed to minimize the influence of absorptions due to accessory minerals in the pigment ores or to the mineral species contained in the preparatory layers of the painted fragments (carbonates, quartz, kaolinite and gypsum) and sampled with the pigment. Three commercial green pigments consisting of the minerals celadonite and glauconite were also considered to check the soundness of the approach followed for the identification of the historical pigments and the reliability of the results obtained. For the first time it is shown that Principal Component Analysis is an effective tool to confirm the results of conventional spectroscopic analysis of the two green earths celadonite and glauconite.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"129 - 146"},"PeriodicalIF":1.7,"publicationDate":"2023-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43066707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-02-07DOI: 10.1080/00387010.2023.2181358
Faruk Karahan, I. I. Ozyigit, I. Yalcin, Asli Hocaoglu-Ozyigit, Bedriye Nazli Erkencioglu, A. Ilcim
Abstract Medicinal plants have been used throughout history in the treatment of many diseases in traditional Anatolian folk medicine as well as all over the world. The rapid increase in agricultural and industrial activities due to the increasing population around the world causes air, water and soil pollution, and accumulation of potentially toxic elements in medicinal plants. In this study, plant mineral nutrients and potentially toxic elements analyzes were carried out in 38 plant species belonging to the medicinally important families Asteraceae, Fabaceae and Lamiaceae. The percentage of macroelements (in %) varies between 0.20 and 1.46 for calcium, 0.08 and 1.35 for potassium, 0.04 and 0.24 for magnesium, 0.01 and 0.34 for sodium, while concentrations of microelements and potentially toxic elements (in mg kg−1) vary between 3.21 and 721.28 for aluminum, 41.33 and 231.01 for boron, 0.01 and 0.61 for cadmium, 1.09 and 47.79 for chromium, 12.90 and 43.13 for copper, 17.75 and 1109.39 for iron, 51.50 and 715.48 for manganese, 0.12 and 9.42 for nickel, 1.58 and 22.11 for lead and finally 80.82 and 260.08 for zinc. In addition, estimated daily intake (EDI), target hazard quotient (THQ), and hazard index (HI) for potentially toxic elements, and Recommended Dietary Allowance (RDA) values for mineral nutrients were calculated. In some samples in industrial and mining areas, accumulation of some potentially toxic elements was slightly above the permissible limits set by the World Health Organization (WHO). In Summary, the importance of collecting medicinal plants from protected areas such as mountainous rural areas, far from mining, close to clean rivers, and regular control of values with potentially toxic elements analyzes for human health has been understood once again.
{"title":"Concentrations of plant mineral nutrients and potentially toxic elements in some medicinal plants in the Asteraceae, Fabaceae, and Lamiaceae families from Southern Türkiye: insights into health implications","authors":"Faruk Karahan, I. I. Ozyigit, I. Yalcin, Asli Hocaoglu-Ozyigit, Bedriye Nazli Erkencioglu, A. Ilcim","doi":"10.1080/00387010.2023.2181358","DOIUrl":"https://doi.org/10.1080/00387010.2023.2181358","url":null,"abstract":"Abstract Medicinal plants have been used throughout history in the treatment of many diseases in traditional Anatolian folk medicine as well as all over the world. The rapid increase in agricultural and industrial activities due to the increasing population around the world causes air, water and soil pollution, and accumulation of potentially toxic elements in medicinal plants. In this study, plant mineral nutrients and potentially toxic elements analyzes were carried out in 38 plant species belonging to the medicinally important families Asteraceae, Fabaceae and Lamiaceae. The percentage of macroelements (in %) varies between 0.20 and 1.46 for calcium, 0.08 and 1.35 for potassium, 0.04 and 0.24 for magnesium, 0.01 and 0.34 for sodium, while concentrations of microelements and potentially toxic elements (in mg kg−1) vary between 3.21 and 721.28 for aluminum, 41.33 and 231.01 for boron, 0.01 and 0.61 for cadmium, 1.09 and 47.79 for chromium, 12.90 and 43.13 for copper, 17.75 and 1109.39 for iron, 51.50 and 715.48 for manganese, 0.12 and 9.42 for nickel, 1.58 and 22.11 for lead and finally 80.82 and 260.08 for zinc. In addition, estimated daily intake (EDI), target hazard quotient (THQ), and hazard index (HI) for potentially toxic elements, and Recommended Dietary Allowance (RDA) values for mineral nutrients were calculated. In some samples in industrial and mining areas, accumulation of some potentially toxic elements was slightly above the permissible limits set by the World Health Organization (WHO). In Summary, the importance of collecting medicinal plants from protected areas such as mountainous rural areas, far from mining, close to clean rivers, and regular control of values with potentially toxic elements analyzes for human health has been understood once again.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"103 - 128"},"PeriodicalIF":1.7,"publicationDate":"2023-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48121947","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-02-07DOI: 10.1080/00387010.2023.2175872
W. Liang, F. Jia, Xi Sheryl Zhang, Fei Wang, Yu-Han Wang, Qian-Yi Wang, Jianhui Zhu, Xin-Yi Wang, Z. Zhong
Abstract Relativistic multichannel theory has been used to calculate the even-parity Rydberg states and odd-parity autoionizing (AI) Rydberg spectrum converging to the limit of second and third excited core states of selenium (Se), taking into account the ionic core dipole polarization effect caused by the Rydberg electron. Six even-parity Rydberg series and are calculated, along with AI Rydberg states converging to or in or symmetry. In general, there is less than a 0.05 difference between calculated and experimental quantum defects. The influence of the perturbers on quantum defects and peak profiles has all been investigated. The accuracy of our calculations allows us to provide a reliable the assignment of the measured AI Rydberg states and the accompanying total angular momentum.
{"title":"Resonances close to the first ionization threshold of selenium","authors":"W. Liang, F. Jia, Xi Sheryl Zhang, Fei Wang, Yu-Han Wang, Qian-Yi Wang, Jianhui Zhu, Xin-Yi Wang, Z. Zhong","doi":"10.1080/00387010.2023.2175872","DOIUrl":"https://doi.org/10.1080/00387010.2023.2175872","url":null,"abstract":"Abstract Relativistic multichannel theory has been used to calculate the even-parity Rydberg states and odd-parity autoionizing (AI) Rydberg spectrum converging to the limit of second and third excited core states of selenium (Se), taking into account the ionic core dipole polarization effect caused by the Rydberg electron. Six even-parity Rydberg series and are calculated, along with AI Rydberg states converging to or in or symmetry. In general, there is less than a 0.05 difference between calculated and experimental quantum defects. The influence of the perturbers on quantum defects and peak profiles has all been investigated. The accuracy of our calculations allows us to provide a reliable the assignment of the measured AI Rydberg states and the accompanying total angular momentum.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"85 - 102"},"PeriodicalIF":1.7,"publicationDate":"2023-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41825509","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-13DOI: 10.1080/00387010.2023.2165505
Enlai Wan, Dongpeng Tian, Zhongmou Sun, Yuzhu Liu
Abstract With the development of modern industry, it can be said that from industrial production to the basic necessities of life, plastic products can be seen everywhere. What follows is the disposal of plastic waste. How to deal with plastic waste correctly is closely related to people’s health and the earth’s environment. In this paper, laser-induced breakdown spectroscopy is applied for the online in situ detection of plastic and its combustion smoke. According to the spectrum obtained, the main components of plastics are Ca, Mg, Na, K, C, H and O. In the spectrum of smoke, the characteristic peaks of the elements C, H, O and N are observed. In addition, the online detection of heavy metal pollution is simulated. Finally, principal component analysis and error back propagation artificial neural networks were applied for the identification of different plastics and their combustion smoke, and the identification accuracy reaches 92.73% and 77.42% respectively. All the results indicate that laser-induced breakdown spectroscopy technology has great potential in the identification of similar objects and the monitoring of air pollutants.
{"title":"The online in situ detection of plastic and its combustion smoke via laser-induced breakdown spectroscopy","authors":"Enlai Wan, Dongpeng Tian, Zhongmou Sun, Yuzhu Liu","doi":"10.1080/00387010.2023.2165505","DOIUrl":"https://doi.org/10.1080/00387010.2023.2165505","url":null,"abstract":"Abstract With the development of modern industry, it can be said that from industrial production to the basic necessities of life, plastic products can be seen everywhere. What follows is the disposal of plastic waste. How to deal with plastic waste correctly is closely related to people’s health and the earth’s environment. In this paper, laser-induced breakdown spectroscopy is applied for the online in situ detection of plastic and its combustion smoke. According to the spectrum obtained, the main components of plastics are Ca, Mg, Na, K, C, H and O. In the spectrum of smoke, the characteristic peaks of the elements C, H, O and N are observed. In addition, the online detection of heavy metal pollution is simulated. Finally, principal component analysis and error back propagation artificial neural networks were applied for the identification of different plastics and their combustion smoke, and the identification accuracy reaches 92.73% and 77.42% respectively. All the results indicate that laser-induced breakdown spectroscopy technology has great potential in the identification of similar objects and the monitoring of air pollutants.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"62 - 72"},"PeriodicalIF":1.7,"publicationDate":"2023-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44005360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-11DOI: 10.1080/00387010.2023.2165506
Quratulan Ahmed, L. Bat, Ayşah Öztekin, Qadeer Mohammad Ali, Farhana Shafiq Ghory, F. Yousuf
Abstract Anthropogenic activities are the major source of chemical pollutants including heavy metals in the coastal ecosystem which may accumulate in the aquatic organisms through the food web. Metal contamination in the marine fish pose serious threat to human health. This study deals with the human health risks of metal accumulation from Sarda orientalis consumption. The quantities of heavy metals were investigated in muscle, gills, and liver of striped bonito from the commercial landings of Karachi Fish Harbor, Pakistan (northern Arabian Sea). Risk for human health was evaluated by iron, zinc, manganese, copper, lead, cadmium, estimated daily intake, hazard index, and risk index. The hazard index value is <1, indicating that the estimated exposure is below reference dose for the relevant metals for monsoon, winter, and pre-monsoon. The mean hazard index for iron, zinc, manganese, copper, lead, and cadmium was 1.20 × 10−2 for consumers. The mean risk index of lead for S. orientalis was 7.39 × 10−9. As a result, the metals did not exceed the World Health Organization’s and the United States Environmental Protection Agency’s toxicological reference.
{"title":"Metals levels in Sarda orientalis collected from the commercial landings of Karachi Fish Harbor, Pakistan (northern Arabian Sea) and assessment of likely health risks to the consumers","authors":"Quratulan Ahmed, L. Bat, Ayşah Öztekin, Qadeer Mohammad Ali, Farhana Shafiq Ghory, F. Yousuf","doi":"10.1080/00387010.2023.2165506","DOIUrl":"https://doi.org/10.1080/00387010.2023.2165506","url":null,"abstract":"Abstract Anthropogenic activities are the major source of chemical pollutants including heavy metals in the coastal ecosystem which may accumulate in the aquatic organisms through the food web. Metal contamination in the marine fish pose serious threat to human health. This study deals with the human health risks of metal accumulation from Sarda orientalis consumption. The quantities of heavy metals were investigated in muscle, gills, and liver of striped bonito from the commercial landings of Karachi Fish Harbor, Pakistan (northern Arabian Sea). Risk for human health was evaluated by iron, zinc, manganese, copper, lead, cadmium, estimated daily intake, hazard index, and risk index. The hazard index value is <1, indicating that the estimated exposure is below reference dose for the relevant metals for monsoon, winter, and pre-monsoon. The mean hazard index for iron, zinc, manganese, copper, lead, and cadmium was 1.20 × 10−2 for consumers. The mean risk index of lead for S. orientalis was 7.39 × 10−9. As a result, the metals did not exceed the World Health Organization’s and the United States Environmental Protection Agency’s toxicological reference.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"73 - 84"},"PeriodicalIF":1.7,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46257753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-02DOI: 10.1080/00387010.2022.2162546
Jie Li
Abstract As a typical deoxyribonucleic acid (DNA) base with diverse amino/imino groups, guanine has remarkable Raman activity; however, its Raman modes are largely forbidden in solid Raman measurements, which hinders full understanding of the chemistry of such DNA bases. Here a study on surface-enhanced Raman scattering (SERS) of guanine is reported by employing colloidal silver nanoparticles modified on the silver electrode as substrate. High-quality SERS spectra with potential dependence were obtained, shedding light on the varying adsorption behavior of guanine on the nano-surface. High-quality SERS spectra have also been obtained for picolinic acid molecules. The good stability and homogeneous size distribution of silver nanoparticle coatings provide a highly SERS-active substrate for detecting DNA-bases and probing their local interactions.
{"title":"Probing the interactions of guanine on silver nanoparticles by surface-enhanced Raman spectroscopy on an electrochemical system","authors":"Jie Li","doi":"10.1080/00387010.2022.2162546","DOIUrl":"https://doi.org/10.1080/00387010.2022.2162546","url":null,"abstract":"Abstract As a typical deoxyribonucleic acid (DNA) base with diverse amino/imino groups, guanine has remarkable Raman activity; however, its Raman modes are largely forbidden in solid Raman measurements, which hinders full understanding of the chemistry of such DNA bases. Here a study on surface-enhanced Raman scattering (SERS) of guanine is reported by employing colloidal silver nanoparticles modified on the silver electrode as substrate. High-quality SERS spectra with potential dependence were obtained, shedding light on the varying adsorption behavior of guanine on the nano-surface. High-quality SERS spectra have also been obtained for picolinic acid molecules. The good stability and homogeneous size distribution of silver nanoparticle coatings provide a highly SERS-active substrate for detecting DNA-bases and probing their local interactions.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"42 - 50"},"PeriodicalIF":1.7,"publicationDate":"2023-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48723290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-01DOI: 10.1080/00387010.2022.2162923
S. Sarkar, Eric Lobel, Evans Lespinasse, Zoya Vinokur, Analia Basilicata, Sonia Orellana, Maria Orellana, Aaliyah Salmon, Joanna Syska, Aravis McBroom, Jian Wang, A. Riaz, Jodi Douglas
Abstract Radiology departments have contributed significantly to greenhouse gases including release of toxic imaging contrast media to environment. We feel Radiology also has several spectroscopy and imaging tools that may apply to monitor and support cleaner environmental goals. The current manuscript is one of the firsts to prompt Radiology to move in that direction by non-invasive imaging of bio metals that are less abundant in biological tissues but play key roles as co-factors in tissue structure and function. Conventional analytical tools are mostly invasive and cannot characterize the native oxidation states of bio metals. We chose carbohydrate matrix of metal-rich fruits and optimized two non-invasive imaging methods to detect changes in bio metal distribution as the samples were allowed to dry over time. It complements our prior work in Tomography Journal that demonstrated breakdown of specific radiological contrast media causing inflow of lanthanides and iodinated compounds to agricultural products and alter homeostasis by chelation and transmetallation. We observed that in the 20–30 keV range, that is at low end of clinical X-ray, commercial mammography detectors can detect alkali, alkaline earth, and transition metals in fruit samples irrespective of their oxidation states with appropriate X-ray filters utilizing preferential photoelectric absorption while high field magnetic resonance imagers (MRI) can localize paramagnetic states of certain minerals due to their ability to accelerate proton T2* decay and was used here to study biological tissues at different stages of dehydration. We also observed a central, radial shift of iron distribution from cortex toward the core for partially dried Apples indicative of porosity changes with de-moisturization. However, at this time our approach is unable to convincingly separate the susceptibility effects of paramagnetic bio metals from susceptibility effects of porosity changes during dehydration. We believe this work has two novel aspects: first, that MRI and X-ray could be used for complementary roles to map distribution of paramagnetics rich species, and secondly, ionic transport during heat processing of agricultural products or crops grown in arid land can be monitored for altered bio metal distribution by low energy X-ray as well as by high field MRI. In vivo applications may be possible to exploit MR susceptibility of native bio metals to localize abnormal iron distribution in neurodegeneration.
{"title":"Soft X-ray and susceptibility based magnetic resonance imaging to map iron distribution in apples: initial results to model iron storage in water-deficient or dehydrated biological tissue","authors":"S. Sarkar, Eric Lobel, Evans Lespinasse, Zoya Vinokur, Analia Basilicata, Sonia Orellana, Maria Orellana, Aaliyah Salmon, Joanna Syska, Aravis McBroom, Jian Wang, A. Riaz, Jodi Douglas","doi":"10.1080/00387010.2022.2162923","DOIUrl":"https://doi.org/10.1080/00387010.2022.2162923","url":null,"abstract":"Abstract Radiology departments have contributed significantly to greenhouse gases including release of toxic imaging contrast media to environment. We feel Radiology also has several spectroscopy and imaging tools that may apply to monitor and support cleaner environmental goals. The current manuscript is one of the firsts to prompt Radiology to move in that direction by non-invasive imaging of bio metals that are less abundant in biological tissues but play key roles as co-factors in tissue structure and function. Conventional analytical tools are mostly invasive and cannot characterize the native oxidation states of bio metals. We chose carbohydrate matrix of metal-rich fruits and optimized two non-invasive imaging methods to detect changes in bio metal distribution as the samples were allowed to dry over time. It complements our prior work in Tomography Journal that demonstrated breakdown of specific radiological contrast media causing inflow of lanthanides and iodinated compounds to agricultural products and alter homeostasis by chelation and transmetallation. We observed that in the 20–30 keV range, that is at low end of clinical X-ray, commercial mammography detectors can detect alkali, alkaline earth, and transition metals in fruit samples irrespective of their oxidation states with appropriate X-ray filters utilizing preferential photoelectric absorption while high field magnetic resonance imagers (MRI) can localize paramagnetic states of certain minerals due to their ability to accelerate proton T2* decay and was used here to study biological tissues at different stages of dehydration. We also observed a central, radial shift of iron distribution from cortex toward the core for partially dried Apples indicative of porosity changes with de-moisturization. However, at this time our approach is unable to convincingly separate the susceptibility effects of paramagnetic bio metals from susceptibility effects of porosity changes during dehydration. We believe this work has two novel aspects: first, that MRI and X-ray could be used for complementary roles to map distribution of paramagnetics rich species, and secondly, ionic transport during heat processing of agricultural products or crops grown in arid land can be monitored for altered bio metal distribution by low energy X-ray as well as by high field MRI. In vivo applications may be possible to exploit MR susceptibility of native bio metals to localize abnormal iron distribution in neurodegeneration.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":"56 1","pages":"51 - 61"},"PeriodicalIF":1.7,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41848398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：