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Theoretical and experimental spectroscopic analysis of new phenanthrene based compounds for organic solar cell device
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-24 DOI: 10.1016/j.saa.2025.126103
M. Labiedh , A. Hfaiedh , A. Mabrouk
This paper presents a combined theoretical and experimental spectroscopic investigation of new phenanthrene derivative compounds, having some new remarkable structural features. Their chemical synthesis was achieved by efficient Mizoroki-Heck coupling. The corresponding properties, including UV–Vis absorption, photoluminescence, thermal stability and electrochemistry data, were deeply elucidated and presented. Besides, theoretical geometry optimization and different simulated spectra were performed via Density Functional Theory (DFT) method, in which both the gas and liquid phases characteristic are elucidated. A representative set of electrons donating groups (methoxy) and withdrawing groups (cyano) are introduced in the main chemical backbone, to elucidate the role of lateral and side backbone substituents. Overall, the theoretical calculation was carried to examine some fundamental parameters: electric dipole moment (μ), EHOMO, ELUMO, electronegativity (χ), global chemical hardness (η), global softness (σ), matched the experimental measurements, showing a good correlation. Among them, some useful information about the interaction of these organic systems with surfaces of SWCNT has been calculated through conceptual DFT. The C2:SWCNT(5,5) molecular blend with two different orientations to the nanotube axis, as active layer for conventional solar cell device, has been investigated. The characteristic parameters of the active layer and the device were consolidated by TD-DFT computational data and SILVACO-ATLAS software simulation results. Compatible energy models have been proposed simulating the electric response and band diagram of such optoelectronic devices.
{"title":"Theoretical and experimental spectroscopic analysis of new phenanthrene based compounds for organic solar cell device","authors":"M. Labiedh ,&nbsp;A. Hfaiedh ,&nbsp;A. Mabrouk","doi":"10.1016/j.saa.2025.126103","DOIUrl":"10.1016/j.saa.2025.126103","url":null,"abstract":"<div><div>This paper presents a combined theoretical and experimental spectroscopic investigation of new phenanthrene derivative compounds, having some new remarkable structural features. Their chemical synthesis was achieved by efficient Mizoroki-Heck coupling. The corresponding properties, including UV–Vis absorption, photoluminescence, thermal stability and electrochemistry data, were deeply elucidated and presented. Besides, theoretical geometry optimization and different simulated spectra were performed via Density Functional Theory (DFT) method, in which both the gas and liquid phases characteristic are elucidated. A representative set of electrons donating groups (methoxy) and withdrawing groups (cyano) are introduced in the main chemical backbone, to elucidate the role of lateral and side backbone substituents. Overall, the theoretical calculation was carried to examine some fundamental parameters: electric dipole moment (μ), E<sub>HOMO</sub>, E<sub>LUMO</sub>, electronegativity (χ), global chemical hardness (η), global softness (σ), matched the experimental measurements, showing a good correlation. Among them, some useful information about the interaction of these organic systems with surfaces of SWCNT has been calculated through conceptual DFT. The C<sub>2</sub>:SWCNT(5,5) molecular blend with two different orientations to the nanotube axis, as active layer for conventional solar cell device, has been investigated. The characteristic parameters of the active layer and the device were consolidated by TD-DFT computational data and SILVACO-ATLAS software simulation results. Compatible energy models have been proposed simulating the electric response and band diagram of such optoelectronic devices.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126103"},"PeriodicalIF":4.3,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
An imine COF as a dual-functional fluorescent sensing platform for vitamin K1 and water 亚胺 COF 作为维生素 K1 和水的双功能荧光传感平台
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-24 DOI: 10.1016/j.saa.2025.126110
Shili Qin , Yu Gao , Dan Wang , Xingyu You , Fuquan Zhao , Hongtao Chu , Ming Zhao , Fenglong Jin
Luminescent covalent organic frameworks (LCOFs) with large π-conjugated system were a family of crystalline porous materials with promising applications. However, the actual application and quenching mechanisms of the LCOFs with dual-functionality remain poor understood. Here, a micro-mesoporous luminescent covalent organic framework (LCOF-DT) with high crystallinity and good stability was prepared by the solvothermal method using 1, 3, 5-tri-(4-aminophenyl) benzene and 2, 5-dihydroxyterephthalaldehyde as monomers through Schiff base condensation reaction. The LCOF-DT exhibited not only a good sensitivity and colorimetric visualization for water in conventional organic solvents over a relatively broad linear range (0 %–50 %) but also showed exceptional fluorescent recognition capability for vitamin K1, even in the presence of 17 different competing substrates. Additionally, a sensitive, specific, rapid, and practical fluorescent method for vitamin K1 detection in the commercially vitamin K1 tablets was developed. Based on the aforementioned research, designing covalent organic frameworks with multifunctional fluorescent response would be a tendency in the further application of detection technology.
{"title":"An imine COF as a dual-functional fluorescent sensing platform for vitamin K1 and water","authors":"Shili Qin ,&nbsp;Yu Gao ,&nbsp;Dan Wang ,&nbsp;Xingyu You ,&nbsp;Fuquan Zhao ,&nbsp;Hongtao Chu ,&nbsp;Ming Zhao ,&nbsp;Fenglong Jin","doi":"10.1016/j.saa.2025.126110","DOIUrl":"10.1016/j.saa.2025.126110","url":null,"abstract":"<div><div>Luminescent covalent organic frameworks (LCOFs) with large π-conjugated system were a family of crystalline porous materials with promising applications. However, the actual application and quenching mechanisms of the LCOFs with dual-functionality remain poor understood. Here, a micro-mesoporous luminescent covalent organic framework (LCOF-DT) with high crystallinity and good stability was prepared by the solvothermal method using 1, 3, 5-tri-(4-aminophenyl) benzene and 2, 5-dihydroxyterephthalaldehyde as monomers through Schiff base condensation reaction. The LCOF-DT exhibited not only a good sensitivity and colorimetric visualization for water in conventional organic solvents over a relatively broad linear range (0 %–50 %) but also showed exceptional fluorescent recognition capability for vitamin K1, even in the presence of 17 different competing substrates. Additionally, a sensitive, specific, rapid, and practical fluorescent method for vitamin K1 detection in the commercially vitamin K1 tablets was developed. Based on the aforementioned research, designing covalent organic frameworks with multifunctional fluorescent response would be a tendency in the further application of detection technology.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126110"},"PeriodicalIF":4.3,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705164","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A novel coumarin-incorporated lanthanide coordination nanoprobe for ratiometric sensing of tetracycline
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-23 DOI: 10.1016/j.saa.2025.126108
Yufei Yang , Menglin Xin , Lijie Huang , Yuanqiang Hao , Maotian Xu
Tetracycline (Tc), a broad-spectrum antibiotic for treating bacterial infections, poses significant risks to human health and the environment. This study presents a novel lanthanide coordination probe, AMP/Eu/CMP, for the ratiometric detection of Tc. The pyridine-appended coumarin derivative, CMP, acting as a stable internal reference, combines with AMP and Eu3+ to form the robust ratiometric probe AMP/Eu/CMP. Upon binding to Tc, Eu3+ fluorescence (emission at 616 nm) is sensitized while CMP fluorescence (emission at 505 nm) remains unchanged, resulting in a clear fluorescence shift from blue-green to red, enabling effective ratiometric detection of Tc. By integrating a smartphone color recognition app, rapid and visual detection of tetracycline concentrations is achieved. Additionally, paper-based test strips were developed for on-site Tc detection, exhibiting a linear response across a wide concentration range, making this method suitable for applications in food safety, pharmaceutical analysis, and environmental monitoring. The use of a fluorescent molecule with unique photophysical properties as an internal reference enables the construction of a high-performance, ratiometric lanthanide coordination polymer probe that is rapid, simple, and cost-effective, providing valuable insights for the development of future fluorescence sensors.
{"title":"A novel coumarin-incorporated lanthanide coordination nanoprobe for ratiometric sensing of tetracycline","authors":"Yufei Yang ,&nbsp;Menglin Xin ,&nbsp;Lijie Huang ,&nbsp;Yuanqiang Hao ,&nbsp;Maotian Xu","doi":"10.1016/j.saa.2025.126108","DOIUrl":"10.1016/j.saa.2025.126108","url":null,"abstract":"<div><div>Tetracycline (Tc), a broad-spectrum antibiotic for treating bacterial infections, poses significant risks to human health and the environment. This study presents a novel lanthanide coordination probe, AMP/Eu/CMP, for the ratiometric detection of Tc. The pyridine-appended coumarin derivative, CMP, acting as a stable internal reference, combines with AMP and Eu<sup>3+</sup> to form the robust ratiometric probe AMP/Eu/CMP. Upon binding to Tc, Eu<sup>3+</sup> fluorescence (emission at 616 nm) is sensitized while CMP fluorescence (emission at 505 nm) remains unchanged, resulting in a clear fluorescence shift from blue-green to red, enabling effective ratiometric detection of Tc. By integrating a smartphone color recognition app, rapid and visual detection of tetracycline concentrations is achieved. Additionally, paper-based test strips were developed for on-site Tc detection, exhibiting a linear response across a wide concentration range, making this method suitable for applications in food safety, pharmaceutical analysis, and environmental monitoring. The use of a fluorescent molecule with unique photophysical properties as an internal reference enables the construction of a high-performance, ratiometric lanthanide coordination polymer probe that is rapid, simple, and cost-effective, providing valuable insights for the development of future fluorescence sensors.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126108"},"PeriodicalIF":4.3,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A machine learning-based nuclear magnetic resonance profiling model to authenticate ’Jerez-Xérès-Sherry’ wines
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-23 DOI: 10.1016/j.saa.2025.126102
Jaime Hiniesta-Valero, Alejandra Guerra-Castellano, Andrea Fernández-Veloso, Miguel A. De la Rosa, Irene Díaz-Moreno
Traditionally, wine quality and certification have been assessed through sensory analysis by trained tasters. However, this method has the limitation of relying on highly specialized individuals who are typically trained to evaluate only specific types of products, such as those associated with a particular Denomination of Origin (D.O.), etc. While tasters can often identify instances of fraud, they are generally unable to pinpoint its origins or explain the mechanisms behind it.
On the other hand, classical biochemistry has made significant progress in understanding various aspects of winemaking. However, it has yet to identify the specific metabolites responsible for the unique characteristics of wines, particularly those influenced by complex variables involving multiple compounds, such as geographical differences between regions or vineyards. The concept of the “Terroir fingerprint” has emerged as a novel approach to wine certification. The concept refers to the unique characteristics imparted to a wine by its geography, climate, and aging process. Nuclear Magnetic Resonance (NMR) technology plays a pivotal role in establishing this “Terroir fingerprint” because it enables precise identification, quantification, and differentiation of the compounds present in wine. NMR provides a highly reproducible and specific method for certification. This work introduces an innovative project that combines NMR technology with Artificial Intelligence to create a profiling model for certifying the authenticity and quality of ‘Jerez-Xérès-Sherry’ wines.
{"title":"A machine learning-based nuclear magnetic resonance profiling model to authenticate ’Jerez-Xérès-Sherry’ wines","authors":"Jaime Hiniesta-Valero,&nbsp;Alejandra Guerra-Castellano,&nbsp;Andrea Fernández-Veloso,&nbsp;Miguel A. De la Rosa,&nbsp;Irene Díaz-Moreno","doi":"10.1016/j.saa.2025.126102","DOIUrl":"10.1016/j.saa.2025.126102","url":null,"abstract":"<div><div>Traditionally, wine quality and certification have been assessed through sensory analysis by trained tasters. However, this method has the limitation of relying on highly specialized individuals who are typically trained to evaluate only specific types of products, such as those associated with a particular Denomination of Origin (D.O.), etc. While tasters can often identify instances of fraud, they are generally unable to pinpoint its origins or explain the mechanisms behind it.</div><div>On the other hand, classical biochemistry has made significant progress in understanding various aspects of winemaking. However, it has yet to identify the specific metabolites responsible for the unique characteristics of wines, particularly those influenced by complex variables involving multiple compounds, such as geographical differences between regions or vineyards. The concept of the “<em>Terroir</em> fingerprint” has emerged as a novel approach to wine certification. The concept refers to the unique characteristics imparted to a wine by its geography, climate, and aging process. Nuclear Magnetic Resonance (NMR) technology plays a pivotal role in establishing this “<em>Terroir</em> fingerprint” because it enables precise identification, quantification, and differentiation of the compounds present in wine. NMR provides a highly reproducible and specific method for certification. This work introduces an innovative project that combines NMR technology with Artificial Intelligence to create a profiling model for certifying the authenticity and quality of ‘Jerez-Xérès-Sherry’ wines.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126102"},"PeriodicalIF":4.3,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697168","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Improving 5-halouracils SERS detection driven by Watson & Crick pairing recognition. A spectroscopic & DFT study
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-22 DOI: 10.1016/j.saa.2025.126091
Antonio M. Neto , Maycom C. Valeriano , Marcia L.A. Temperini , Paula Homem-de-Mello , Mónica B. Mamián-López
The halogenated C5-substituted uracil derivatives (5-fluor-, 5-chloro, and 5-bromouracil) have drawn attention recently due to their pharmacological uses, properties, and importance as biomarkers and water pollutants. From an analytical point of view, these species are expected to be at very low levels in biological and environmental samples, and the development of methodologies for their determination is a central goal in research. The Raman technique and one of its special effects, Surface-Enhanced Raman Scattering (SERS), is a very suitable approach for detecting and quantifying these compounds. In practice, enhancing Raman scattering requires a nanostructured noble metal surface with the species of interest attached to it. Still, to maximize the effect, a deeper comprehension of the nature of the analyte-metal surface interaction is desirable. The structural information SERS spectra provide can be complemented by theoretical approaches, such as the Density Functional Theory (DFT) calculations. This work studied three 5-halouracils attached to silver nanoparticles (AgNPs) from experimental and theoretical perspectives. The observed patterns in the spectroscopic behavior showed a trend related to the electronegativity at the halogenated moieties, suggesting their direct influence in enhancing CC and CO stretching modes. Then, the formation of base pairs with adenine through hydrogen bonding was studied as a strategy to improve the detectability through SERS, supported by the well-known high affinity of adenine towards metal nanoparticles. We show that adenine favors the orientation of the 5-halouracils, reaching an additional signal enhancement that is very useful for analytical purposes, as demonstrated for 5-FU, reaching a limit of detection (LOD) of 2.36 nmol L−1. Wavenumber shifts and intensification of NH modes observed in the SERS spectra, along with DFT calculations, strongly suggest that forming hydrogen bonding (NH----N) upon the interaction of the base pairs with an Ag20 cluster is key for improving the halouracils LOD through SERS.
{"title":"Improving 5-halouracils SERS detection driven by Watson & Crick pairing recognition. A spectroscopic & DFT study","authors":"Antonio M. Neto ,&nbsp;Maycom C. Valeriano ,&nbsp;Marcia L.A. Temperini ,&nbsp;Paula Homem-de-Mello ,&nbsp;Mónica B. Mamián-López","doi":"10.1016/j.saa.2025.126091","DOIUrl":"10.1016/j.saa.2025.126091","url":null,"abstract":"<div><div>The halogenated C5-substituted uracil derivatives (5-fluor-, 5-chloro, and 5-bromouracil) have drawn attention recently due to their pharmacological uses, properties, and importance as biomarkers and water pollutants. From an analytical point of view, these species are expected to be at very low levels in biological and environmental samples, and the development of methodologies for their determination is a central goal in research. The Raman technique and one of its special effects, Surface-Enhanced Raman Scattering (SERS), is a very suitable approach for detecting and quantifying these compounds. In practice, enhancing Raman scattering requires a nanostructured noble metal surface with the species of interest attached to it. Still, to maximize the effect, a deeper comprehension of the nature of the analyte-metal surface interaction is desirable. The structural information SERS spectra provide can be complemented by theoretical approaches, such as the Density Functional Theory (DFT) calculations. This work studied three 5-halouracils attached to silver nanoparticles (AgNPs) from experimental and theoretical perspectives. The observed patterns in the spectroscopic behavior showed a trend related to the electronegativity at the halogenated moieties, suggesting their direct influence in enhancing C<img>C and C<img>O stretching modes. Then, the formation of base pairs with adenine through hydrogen bonding was studied as a strategy to improve the detectability through SERS, supported by the well-known high affinity of adenine towards metal nanoparticles. We show that adenine favors the orientation of the 5-halouracils, reaching an additional signal enhancement that is very useful for analytical purposes, as demonstrated for 5-FU, reaching a limit of detection (LOD) of 2.36 nmol L<sup>−1</sup>. Wavenumber shifts and intensification of N<img>H modes observed in the SERS spectra, along with DFT calculations, strongly suggest that forming hydrogen bonding (N<img>H----N) upon the interaction of the base pairs with an Ag<sub>20</sub> cluster is key for improving the halouracils LOD through SERS.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126091"},"PeriodicalIF":4.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Detection and quantification of pork adulteration in beef meatballs with Raman spectroscopy and near infrared spectroscopy
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-22 DOI: 10.1016/j.saa.2025.126069
Zaqlul Iqbal , Nils Kristian Afseth , Annelies Postelmans , Jens Petter Wold , Petter Vejle Andersen , Joni Kusnadi , Wouter Saeys
One of the main halal concepts requires that food is free from pork substances. Muslim-majority countries establish halal regulations that require the screening of processed meat products, such as meatballs, are screened for adulteration with pork meat to guarantee appropriate halal certification for consumers. Currently, halal authorities rely on the analysis of DNA, protein, or fat with RT-PCR, LC-MS, or GC-FID, which are reliable but are not suitable for rapid screening of large numbers of samples. Hence, high throughout screening tools are demanded to identify suspected samples. Vibrational spectroscopy methods such as Raman spectroscopy (RS) and Near Infrared spectroscopy (NIRS) are widely studied as fast and non-destructive methods for compositional analysis of agrifood products. Therefore, the aim of this study was to evaluate their potential for screening of suspected meatball samples. To this end, different batches of pure beef meatballs and meatballs with different levels of adulteration (3, 5, 10, 50, and 100 % w/w) were prepared and scanned in backscattering (RS) and reflectance (NIRS) mode in intact and cut form. The acquired Raman spectra had dominant peaks at 1657 cm−1, 1443 cm−1 and 1299 cm−1, which were attributed to saturated and unsaturated fat, while the dominant peaks in the NIR spectra corresponded to O–H bonds of water (1457 nm and 1934 nm). The cross-sectioned configuration was found to provide more stable classification performance compared to measurements on intact meatballs for both RS and NIRS. The accuracy of the partial least squares-discriminant analysis (PLS-DA) models for cross-sectioned samples using four latent variables ranged from 52.50 % to 85.00 % for RS and from 58.97 % to 75.00 % for NIRS. The performance of RS and NIRS shows little difference, but RS provides better insights on primary component of meat. For further research, improving the quality of Raman signal with a higher excitation wavelength laser or RS techniques that minimize fluorescence interference may improve model performance.
{"title":"Detection and quantification of pork adulteration in beef meatballs with Raman spectroscopy and near infrared spectroscopy","authors":"Zaqlul Iqbal ,&nbsp;Nils Kristian Afseth ,&nbsp;Annelies Postelmans ,&nbsp;Jens Petter Wold ,&nbsp;Petter Vejle Andersen ,&nbsp;Joni Kusnadi ,&nbsp;Wouter Saeys","doi":"10.1016/j.saa.2025.126069","DOIUrl":"10.1016/j.saa.2025.126069","url":null,"abstract":"<div><div>One of the main halal concepts requires that food is free from pork substances. Muslim-majority countries establish halal regulations that require the screening of processed meat products, such as meatballs, are screened for adulteration with pork meat to guarantee appropriate halal certification for consumers. Currently, halal authorities rely on the analysis of DNA, protein, or fat with RT-PCR, LC-MS, or GC-FID, which are reliable but are not suitable for rapid screening of large numbers of samples. Hence, high throughout screening tools are demanded to identify suspected samples. Vibrational spectroscopy methods such as Raman spectroscopy (RS) and Near Infrared spectroscopy (NIRS) are widely studied as fast and non-destructive methods for compositional analysis of agrifood products. Therefore, the aim of this study was to evaluate their potential for screening of suspected meatball samples. To this end, different batches of pure beef meatballs and meatballs with different levels of adulteration (3, 5, 10, 50, and 100 % w/w) were prepared and scanned in backscattering (RS) and reflectance (NIRS) mode in intact and cut form. The acquired Raman spectra had dominant peaks at 1657 cm<sup>−1</sup>, 1443 cm<sup>−1</sup> and 1299 cm<sup>−1</sup>, which were attributed to saturated and unsaturated fat, while the dominant peaks in the NIR spectra corresponded to O–H bonds of water (1457 nm and 1934 nm). The cross-sectioned configuration was found to provide more stable classification performance compared to measurements on intact meatballs for both RS and NIRS. The accuracy of the partial least squares-discriminant analysis (PLS-DA) models for cross-sectioned samples using four latent variables ranged from 52.50 % to 85.00 % for RS and from 58.97 % to 75.00 % for NIRS. The performance of RS and NIRS shows little difference, but RS provides better insights on primary component of meat. For further research, improving the quality of Raman signal with a higher excitation wavelength laser or RS techniques that minimize fluorescence interference may improve model performance.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126069"},"PeriodicalIF":4.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bimetallic SERS platform with femtomolar sensitivity for in situ monitoring of catalytic reactions
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-22 DOI: 10.1016/j.saa.2025.126092
Yuqi Wan , Jingkun Li , Guoyong Jiang , Fuwei Pi
We developed a gold-silver bimetallic surface-enhanced Raman scattering (SERS) chip (AuNPs@AuAg NSs island array chip) that combines excellent SERS enhancement with in situ catalytic properties. This platform exhibits superior plasmonic catalytic capabilities, enabling rapid in situ monitoring of redox reactions without the need for chemical reductants. Additionally, under simulated sunlight, the chip achieved effective degradation of methylene blue (MB) molecules, with a removal rate of 95.65 %, demonstrating its potential for environmental safety applications. The chip’s uniform and dense SERS hotspots allow for the detection of pollutants at extremely low concentrations (as low as 10−15 M), offering a powerful tool for trace-level detection of hazardous substances. This work highlights the potential of such nanostructures for in situ monitoring of catalytic reactions and pollutant degradation, as well as for rapid, non-destructive, and high-throughput detection of ultra-low concentrations of analytes.
{"title":"Bimetallic SERS platform with femtomolar sensitivity for in situ monitoring of catalytic reactions","authors":"Yuqi Wan ,&nbsp;Jingkun Li ,&nbsp;Guoyong Jiang ,&nbsp;Fuwei Pi","doi":"10.1016/j.saa.2025.126092","DOIUrl":"10.1016/j.saa.2025.126092","url":null,"abstract":"<div><div>We developed a gold-silver bimetallic surface-enhanced Raman scattering (SERS) chip (AuNPs@AuAg NSs island array chip) that combines excellent SERS enhancement with in situ catalytic properties. This platform exhibits superior plasmonic catalytic capabilities, enabling rapid in situ monitoring of redox reactions without the need for chemical reductants. Additionally, under simulated sunlight, the chip achieved effective degradation of methylene blue (MB) molecules, with a removal rate of 95.65 %, demonstrating its potential for environmental safety applications. The chip’s uniform and dense SERS hotspots allow for the detection of pollutants at extremely low concentrations (as low as 10<sup>−15</sup> M), offering a powerful tool for trace-level detection of hazardous substances. This work highlights the potential of such nanostructures for in situ monitoring of catalytic reactions and pollutant degradation, as well as for rapid, non-destructive, and high-throughput detection of ultra-low concentrations of analytes.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126092"},"PeriodicalIF":4.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and spectroscopic analysis of TiO2:Dy3+ phosphor for optical and pharmaceutical applications
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-22 DOI: 10.1016/j.saa.2025.126086
K. Greeshma , Amrutha K. Adiyodi , S.S. Ancy , Shruti P. Dhale , Nilesh S. Ugemuge , K.M. Nissamudeen
The emerging nanomaterial based on titanium dioxide with a series of Dy3+-doped TiO2 nanoparticles were synthesized first time using solvothermal method. X-ray diffraction (XRD) analysis confirmed an anatase-type tetragonal structure (space group I41/amd) with successful incorporation of dysprosium into the TiO2 lattice. Scanning Electron Microscopy (SEM) characterized the morphology and particle size, while Raman spectroscopy further validated the formation of TiO2 nanoparticles and highlighted the influence of Dy3+ doping on phase stability. The luminescence properties of Dy3+-TiO2 were analyzed using photoluminescence (PL) spectroscopy, revealing an intense emission peak at 575 nm under 450 nm excitation (⁶H15/2 → 4I15/2).Normally dysprosium doping results in characteristic emissions in the blue (480 nm), yellow (575 nm), and red (670 nm) regions but this work highlights unexpected single broad emission peak at 575 nm, attributed to the Dy3+ incorporation in a low-symmetry local site. Furthermore, Dy3+-doped TiO2 dispersed in ethanol exhibited enhanced photo oxidation under UV–Vis light irradiation, leading to a significant increase in PL intensity. This study provides valuable insights into the luminescence properties of Dy3+-doped TiO2, offering potential applications in imaging, sensing, and pharmaceutics.
{"title":"Synthesis and spectroscopic analysis of TiO2:Dy3+ phosphor for optical and pharmaceutical applications","authors":"K. Greeshma ,&nbsp;Amrutha K. Adiyodi ,&nbsp;S.S. Ancy ,&nbsp;Shruti P. Dhale ,&nbsp;Nilesh S. Ugemuge ,&nbsp;K.M. Nissamudeen","doi":"10.1016/j.saa.2025.126086","DOIUrl":"10.1016/j.saa.2025.126086","url":null,"abstract":"<div><div>The emerging nanomaterial based on titanium dioxide with a series of Dy<sup>3+</sup>-doped TiO<sub>2</sub> nanoparticles were synthesized first time using solvothermal method. X-ray diffraction (XRD) analysis confirmed an anatase-type tetragonal structure (space group I4<sub>1</sub>/amd) with successful incorporation of dysprosium into the TiO<sub>2</sub> lattice. Scanning Electron Microscopy (SEM) characterized the morphology and particle size, while Raman spectroscopy further validated the formation of TiO<sub>2</sub> nanoparticles and highlighted the influence of Dy<sup>3+</sup> doping on phase stability. The luminescence properties of Dy<sup>3+</sup>-TiO<sub>2</sub> were analyzed using photoluminescence (PL) spectroscopy, revealing an intense emission peak at 575 nm under 450 nm excitation (⁶H<sub>15/2</sub> → <sup>4</sup>I<sub>15/2</sub>).Normally dysprosium doping results in characteristic emissions in the blue (480 nm), yellow (575 nm), and red (670 nm) regions but this work highlights unexpected single broad emission peak at 575 nm, attributed to the Dy<sup>3+</sup> incorporation in a low-symmetry local site. Furthermore, Dy<sup>3+</sup>-doped TiO<sub>2</sub> dispersed in ethanol exhibited enhanced photo oxidation under UV–Vis light irradiation, leading to a significant increase in PL intensity. This study provides valuable insights into the luminescence properties of Dy<sup>3+</sup>-doped TiO<sub>2</sub>, offering potential applications in imaging, sensing, and pharmaceutics.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126086"},"PeriodicalIF":4.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A novel bright and thermally stable red phosphor Gd2.4Lu0.6Ga4AlO12: Eu3+ regulated by magnetic dipole transition
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-22 DOI: 10.1016/j.saa.2025.126097
Qian Guan , Junwang Liu , Shuai He , Xiaobo Yu , Shuang Zheng , Luomeng Chao , Jun Qiao , Yongzhi Li , Yonghong Ma
Latent fingerprint (LFP) detection plays a critical role in forensic science, security, and authentication. Traditional methods often rely on physical or chemical agents, but recent advancements in luminescent materials, particularly rare-earth ion-doped phosphors, have provided a more efficient and non-invasive alternative. These materials, when excited under ultraviolet light, enable the clear visualization of fingerprints on various surfaces, including glass, metal, and paper. Among these, red-emitting phosphors with high color purity have shown exceptional effectiveness in fingerprint detection. This study focuses on the development of a red phosphor doped with Eu3+ ions in Gd2.4Lu0.6Ga4AlO12, which exhibits high color purity, excellent thermal stability, and strong luminescent properties. A comprehensive analysis of its structural, morphological, and thermal properties was conducted, demonstrating its potential as an effective labeling marker for latent fingerprint detection.
{"title":"A novel bright and thermally stable red phosphor Gd2.4Lu0.6Ga4AlO12: Eu3+ regulated by magnetic dipole transition","authors":"Qian Guan ,&nbsp;Junwang Liu ,&nbsp;Shuai He ,&nbsp;Xiaobo Yu ,&nbsp;Shuang Zheng ,&nbsp;Luomeng Chao ,&nbsp;Jun Qiao ,&nbsp;Yongzhi Li ,&nbsp;Yonghong Ma","doi":"10.1016/j.saa.2025.126097","DOIUrl":"10.1016/j.saa.2025.126097","url":null,"abstract":"<div><div>Latent fingerprint (LFP) detection plays a critical role in forensic science, security, and authentication. Traditional methods often rely on physical or chemical agents, but recent advancements in luminescent materials, particularly rare-earth ion-doped phosphors, have provided a more efficient and non-invasive alternative. These materials, when excited under ultraviolet light, enable the clear visualization of fingerprints on various surfaces, including glass, metal, and paper. Among these, red-emitting phosphors with high color purity have shown exceptional effectiveness in fingerprint detection. This study focuses on the development of a red phosphor doped with Eu<sup>3+</sup> ions in Gd<sub>2.4</sub>Lu<sub>0.6</sub>Ga<sub>4</sub>AlO<sub>12</sub>, which exhibits high color purity, excellent thermal stability, and strong luminescent properties. A comprehensive analysis of its structural, morphological, and thermal properties was conducted, demonstrating its potential as an effective labeling marker for latent fingerprint detection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126097"},"PeriodicalIF":4.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ultra-stable room temperature phosphorescence CDs-based composite materials for anti-counterfeiting application
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-03-22 DOI: 10.1016/j.saa.2025.126106
Wenli Feng , Lu Zhao , Chenxia Hao , Lin Yuan , Lizhen Liu , Xiaoming Yang , Yunfeng Bai , Feng Feng
Counterfeit and shoddy products exist widely in our daily life. Effective anti-counterfeiting means have become an issue with increasing concern. Herein, we proposed a new strategy for dispersing N, S-CDs into melamine phosphate (MP) to prepare N, S-CDs@MP composite. The co-doping of carbon dots with heteroatoms (N and S atoms) in conjunction with matrix protection synergistically enhanced the emission of long-lived room temperature phosphorescence (RTP). The obtained N, S-CDs@MP composite exhibited green RTP with phosphorescence quantum yield of 9.27 % and lifetime of 489 ms. More importantly, even in extreme conditions, the RTP of N, S-CDs@MP in the dispersion still persisted. The excellent RTP properties and good stability made N, S-CDs@MP a promising material for advanced anti-counterfeiting applications. This study afforded a new RTP material which could be easily prepared and used for information encryption and graphic anti-counterfeiting.
{"title":"Ultra-stable room temperature phosphorescence CDs-based composite materials for anti-counterfeiting application","authors":"Wenli Feng ,&nbsp;Lu Zhao ,&nbsp;Chenxia Hao ,&nbsp;Lin Yuan ,&nbsp;Lizhen Liu ,&nbsp;Xiaoming Yang ,&nbsp;Yunfeng Bai ,&nbsp;Feng Feng","doi":"10.1016/j.saa.2025.126106","DOIUrl":"10.1016/j.saa.2025.126106","url":null,"abstract":"<div><div>Counterfeit and shoddy products exist widely in our daily life. Effective anti-counterfeiting means have become an issue with increasing concern. Herein, we proposed a new strategy for dispersing N, S-CDs into melamine phosphate (MP) to prepare N, S-CDs@MP composite. The co-doping of carbon dots with heteroatoms (N and S atoms) in conjunction with matrix protection synergistically enhanced the emission of long-lived room temperature phosphorescence (RTP). The obtained N, S-CDs@MP composite exhibited green RTP with phosphorescence quantum yield of 9.27 % and lifetime of 489 ms. More importantly, even in extreme conditions, the RTP of N, S-CDs@MP in the dispersion still persisted. The excellent RTP properties and good stability made N, S-CDs@MP a promising material for advanced anti-counterfeiting applications. This study afforded a new RTP material which could be easily prepared and used for information encryption and graphic anti-counterfeiting.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"337 ","pages":"Article 126106"},"PeriodicalIF":4.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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