Pub Date : 2024-10-22DOI: 10.1016/j.saa.2024.125324
ZhenJie Liu, Xuecheng Li, Haoyue Hao, Liang Li
Up-conversion luminescence from rare earth doped phosphor is a potential candidate as non-contact temperature sensor. In this work, different Er3+ concentration doped Sc2O3: Er3+/Yb3+ phosphors were prepared through typical sol–gel method. The emission intensity reached the maximum as the doping concentration of Er3+ was 1.0 mol%. While, different from high concentration (0.5, 1.0 and 2.0) of Er3+ doped samples, an abnormal enhancement in the two green emissions and red emission in Sc2O3: 0.3 mol% Er3+/2 mol% Yb3+ phosphors was observed through elevate temperature and the enhancement factor reaches 1.3 as the temperature changed from 303 to 513 K. The reason for this concentration dependent thermal enhancement could be interpreted by the competition between increased energy transfer and non-radiative transition. The temperature sensing properties of samples, including relatively sensitivity, temperature resolution and repeatability were investigated and the maximum values reached 1.03 × 10−2 K−1 (303 K), 0.524 K (303 K) and 99.65 % (303––513 K), respectively, in Sc2O3: 1 mol% Er3+/2 mol% Yb3+ phosphors. The results imply that they have good temperature sensing ability and can be used as an optical temperature probe in research and production.
{"title":"Anti-thermal quenching and temperature sensing properties of Er3+/Yb3+ co-doped Sc2O3 phosphors","authors":"ZhenJie Liu, Xuecheng Li, Haoyue Hao, Liang Li","doi":"10.1016/j.saa.2024.125324","DOIUrl":"10.1016/j.saa.2024.125324","url":null,"abstract":"<div><div>Up-conversion luminescence from rare earth doped phosphor is a potential candidate as non-contact temperature sensor. In this work, different Er<sup>3+</sup> concentration doped Sc<sub>2</sub>O<sub>3</sub>: Er<sup>3+</sup>/Yb<sup>3+</sup> phosphors were prepared through typical sol–gel method. The emission intensity reached the maximum as the doping concentration of Er<sup>3+</sup> was 1.0 mol%. While, different from high concentration (0.5, 1.0 and 2.0) of Er<sup>3+</sup> doped samples, an abnormal enhancement in the two green emissions and red emission in Sc<sub>2</sub>O<sub>3</sub>: 0.3 mol% Er<sup>3+</sup>/2 mol% Yb<sup>3+</sup> phosphors was observed through elevate temperature and the enhancement factor reaches 1.3 as the temperature changed from 303 to 513 K. The reason for this concentration dependent thermal enhancement could be interpreted by the competition between increased energy transfer and non-radiative transition. The temperature sensing properties of samples, including relatively sensitivity, temperature resolution and repeatability were investigated and the maximum values reached 1.03 × 10<sup>−2</sup> K<sup>−1</sup> (303 K), 0.524 K (303 K) and 99.65 % (303––513 K), respectively, in Sc<sub>2</sub>O<sub>3</sub>: 1 mol% Er<sup>3+</sup>/2 mol% Yb<sup>3+</sup> phosphors. The results imply that they have good temperature sensing ability and can be used as an optical temperature probe in research and production.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125324"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537782","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}
Pub Date : 2024-10-22DOI: 10.1016/j.saa.2024.125322
Yun Zhou , Siyu Yang
Molybdenum nitride is a promising candidate for surface-enhanced Raman scattering (SERS) substrates due to its high conductivity, surface plasmon resonance, and chemical stability. Core-shell structures possess unique physical and chemical properties, such as high-volume ratio, low density, short diffusion length, and high load-bearing capacity, making them favorable for SERS applications. In this research, core–shell MoO3 is first synthesized as a precursor oxide using a sacrificial template method, and core–shell MoN microspheres are successfully prepared via subsequent nitriding. As a representative transition metal nitride, the obtained core–shell MoN nanospheres show strong localized surface plasmon resonance and SERS effects. Using these MoN microspheres as Raman substrates allows a range of highly targeted compounds to be accurately detected, and the detection limits for this non-precious-metal substrate morphology are exceptionally high, reaching 10−10 M. In addition, MoN nanospheres exhibit excellent resistance to acid–base corrosion, oxidation, and radiation, thus rendering them suitable for use as substrates in harsh environments.
{"title":"Highly sensitive, reproducible, and stable core–shell MoN SERS substrate synthesized via sacrificial template method","authors":"Yun Zhou , Siyu Yang","doi":"10.1016/j.saa.2024.125322","DOIUrl":"10.1016/j.saa.2024.125322","url":null,"abstract":"<div><div>Molybdenum nitride is a promising candidate for surface-enhanced Raman scattering (SERS) substrates due to its high conductivity, surface plasmon resonance, and chemical stability. Core-shell structures possess unique physical and chemical properties, such as high-volume ratio, low density, short diffusion length, and high load-bearing capacity, making them favorable for SERS applications. In this research, core–shell MoO<sub>3</sub> is first synthesized as a precursor oxide using a sacrificial template method, and core–shell MoN microspheres are successfully prepared via subsequent nitriding. As a representative transition metal nitride, the obtained core–shell MoN nanospheres show strong localized surface plasmon resonance and SERS effects. Using these MoN microspheres as Raman substrates allows a range of highly targeted compounds to be accurately detected, and the detection limits for this non-precious-metal substrate morphology are exceptionally high, reaching 10<sup>−10</sup> M. In addition, MoN nanospheres exhibit excellent resistance to acid–base corrosion, oxidation, and radiation, thus rendering them suitable for use as substrates in harsh environments.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125322"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142560630","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}
Pub Date : 2024-10-22DOI: 10.1016/j.saa.2024.125316
Mengyao Li , Yongfei Huang , Zhefeng Fan
Accurate detection of pH is important in pathological processes and food freshness. Developing sensors of sensitive response and visualization for pH is highly demanded. In this work, Chiral carbon dots (CCDs) was synthesized via one-pot hydrothermal process using o-phenylenediamine and L-Tryptophan, which displayed circular dichroism (CD) signals at 200–255 nm and 255–300 nm. The CCDs exhibited dual-emission peaks with blue and red emission bands when excited at 360 nm. The ratiometric signals of UV–vis absorption and fluorescence intensity of L-CDs were responsive over the pH range of 2.0–11.0 with significant color changes in solution. Fluorescence imaging of live cells displayed different signals related to pH in both the blue and red channels, allowing accurate measurement of the pH of the cellular environment. Furthermore, the pH test paper based on L-CDs enabled monitoring the freshness of shrimp and pork under 365 nm UV light. Therefore, L-CDs provided a multifunctional visual pH sensing platform for environmental monitoring and biosensing.
{"title":"A pH visual sensing platform based on dual-emission chiral carbon dots for discrimination of normal/cancer cells and monitoring food freshness","authors":"Mengyao Li , Yongfei Huang , Zhefeng Fan","doi":"10.1016/j.saa.2024.125316","DOIUrl":"10.1016/j.saa.2024.125316","url":null,"abstract":"<div><div>Accurate detection of pH is important in pathological processes and food freshness. Developing sensors of sensitive response and visualization for pH is highly demanded. In this work, Chiral carbon dots (CCDs) was synthesized via one-pot hydrothermal process using o-phenylenediamine and L-Tryptophan, which displayed circular dichroism (CD) signals at 200–255 nm and 255–300 nm. The CCDs exhibited dual-emission peaks with blue and red emission bands when excited at 360 nm. The ratiometric signals of UV–vis absorption and fluorescence intensity of L-CDs were responsive over the pH range of 2.0–11.0 with significant color changes in solution. Fluorescence imaging of live cells displayed different signals related to pH in both the blue and red channels, allowing accurate measurement of the pH of the cellular environment. Furthermore, the pH test paper based on L-CDs enabled monitoring the freshness of shrimp and pork under 365 nm UV light. Therefore, L-CDs provided a multifunctional visual pH sensing platform for environmental monitoring and biosensing.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125316"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142526717","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}
Pub Date : 2024-10-22DOI: 10.1016/j.saa.2024.125321
Cristina Román-Zas, Borja Ferreiro, Javier Terán-Baamonde, M. Estela Del Castillo Busto, José M. Andrade, Soledad Muniategui
Background
Despite the potential environmental impact of TWPs (tyre wear particles), there is a lack of reliable analytical methodologies suitable for their routine identification and characterization. The number of papers dealing with this topic is, so far, very reduced and, therefore, there is a need for addressing it, mostly because traditional transmittance-based IR techniques are suboptimal due to scattering caused by black carbon in tyres.
Results
This study aims to evaluate the most appropriate infrared (IR) spectrometric technique for monitoring TWPs. Macro attenuated total reflectance (ATR), reflectance microscopy, and quantum cascade laser-based micro transflectance (QCL-LDIR) were employed to analyse samples from used car and truck tyres in two sample configurations: small tyre fragments (∼1 cm2) and TWPs (< 1 mm). ATR yielded well-defined spectra with good signal-to-noise ratios, allowing for a straightforward interpretation of the major functional moieties. Despite reflectance measurements on tyre fragments provided good results, those on TWPs offered limited information due to noise and scattering. Transflectance offered clear peaks and enhanced resolution in the fingerprint region –compared to the other techniques-, much faster analysis times and the ability to effectively measure particles down to 20–10 µm, thus, emerging as the most effective technique for TWPs analysis. However, spectral interpretation is not immediate. Further, a proof-of-concept chemometric study was done to evaluate whether the analytical techniques contain information to differentiate types of tyres. An unsupervised pattern recognition and a supervised classification technique (principal components analysis and classification trees, respectively) were used, which were able to differentiate among the tyres, notably the truck tyre from the cars tyres.
Significance
The study presents first time the use of micro transflectance IR to study tyre particles down to 20 µm. Traditional total attenuated reflectance is demonstrated as a suitable way to analyse bigger microplastics. These two options open pathways to monitor this important emerging contaminant in environmental matrices.
{"title":"Measurement of tyre-based microplastics using traditional and quantum cascade laser-based infrared spectrometry","authors":"Cristina Román-Zas, Borja Ferreiro, Javier Terán-Baamonde, M. Estela Del Castillo Busto, José M. Andrade, Soledad Muniategui","doi":"10.1016/j.saa.2024.125321","DOIUrl":"10.1016/j.saa.2024.125321","url":null,"abstract":"<div><h3>Background</h3><div>Despite the potential environmental impact of TWPs (tyre wear particles), there is a lack of reliable analytical methodologies suitable for their routine identification and characterization. The number of papers dealing with this topic is, so far, very reduced and, therefore, there is a need for addressing it, mostly because traditional transmittance-based IR techniques are suboptimal due to scattering caused by black carbon in tyres.</div></div><div><h3>Results</h3><div>This study aims to evaluate the most appropriate infrared (IR) spectrometric technique for monitoring TWPs. Macro attenuated total reflectance (ATR), reflectance microscopy, and quantum cascade laser-based micro transflectance (QCL-LDIR) were employed to analyse samples from used car and truck tyres in two sample configurations: small tyre fragments (∼1 cm<sup>2</sup>) and TWPs (< 1 mm). ATR yielded well-defined spectra with good signal-to-noise ratios, allowing for a straightforward interpretation of the major functional moieties. Despite reflectance measurements on tyre fragments provided good results, those on TWPs offered limited information due to noise and scattering. Transflectance offered clear peaks and enhanced resolution in the fingerprint region –compared to the other techniques-, much faster analysis times and the ability to effectively measure particles down to 20–10 µm, thus, emerging as the most effective technique for TWPs analysis. However, spectral interpretation is not immediate. Further, a proof-of-concept chemometric study was done to evaluate whether the analytical techniques contain information to differentiate types of tyres. An unsupervised pattern recognition and a supervised classification technique (principal components analysis and classification trees, respectively) were used, which were able to differentiate among the tyres, notably the truck tyre from the cars tyres.</div></div><div><h3>Significance</h3><div>The study presents first time the use of micro transflectance IR to study tyre particles down to 20 µm. Traditional total attenuated reflectance is demonstrated as a suitable way to analyse bigger microplastics. These two options open pathways to monitor this important emerging contaminant in environmental matrices.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125321"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142549906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-22DOI: 10.1016/j.saa.2024.125313
Seyedeh Roya Alizadeh , Pourya Biparva , Zahra Hashemi , Mohammad Ali Ebrahimzadeh
Iron ions are crucial for numerous biological processes, and the levels of these ions have a significant impact on human well-being. Hence, it is essential to identify the level of Iron ions using a suitable technique. A new colorimetric sensor, namely “2,3-bis(6-chloropyridin-2-yl)-6-fluoroquinoxaline” (CF), has been introduced to detect Fe3+ through naked-eye observation. The sensor exhibits remarkable specificity towards Fe3+ compared to other metal ions in aqueous environments. Furthermore, it undergoes a substantial color change from colorless to yellow, which is visible without needing additional equipment. The complex formation was proposed to be in 1:1 ratio based on the Job’s plot and molar ratio plot. The maximum sensitivity of CF towards Fe3+ was found at pH 6 to 8. Minimal or negligible interference was noticed from different metal ions in the detection of Fe3+. The binding constant using Benesi-Hildebrand was estimated at 1.434 × 104 M−1. Gibbs free energy was determined –23.728 kJ/Mol. The LOD and LOQ were calculated at 0.378 and 1.26 µM, respectively. The probe CF was utilized to recover Fe3+ in tap water, resulting in recovery percentages ranging from 99.44 to 103.61. This indicates that the CF has the ability to identify Fe3+ in environmental samples.
{"title":"A colorimetric sensor based on 2,3-bis(6-chloropyridin-2-yl)-6-fluoroquinoxaline for naked-eye detection of Iron (III) and its application in real sample analysis","authors":"Seyedeh Roya Alizadeh , Pourya Biparva , Zahra Hashemi , Mohammad Ali Ebrahimzadeh","doi":"10.1016/j.saa.2024.125313","DOIUrl":"10.1016/j.saa.2024.125313","url":null,"abstract":"<div><div>Iron ions are crucial for numerous biological processes, and the levels of these ions have a significant impact on human well-being. Hence, it is essential to identify the level of Iron ions using a suitable technique. A new colorimetric sensor, namely “2,3-bis(6-chloropyridin-2-yl)-6-fluoroquinoxaline” (CF), has been introduced to detect Fe<sup>3+</sup> through naked-eye observation. The sensor exhibits remarkable specificity towards Fe<sup>3+</sup> compared to other metal ions in aqueous environments. Furthermore, it undergoes a substantial color change from colorless to yellow, which is visible without needing additional equipment. The complex formation was proposed to be in 1:1 ratio based on the Job’s plot and molar ratio plot. The maximum sensitivity of CF towards Fe<sup>3+</sup> was found at pH 6 to 8. Minimal or negligible interference was noticed from different metal ions in the detection of Fe<sup>3+</sup>. The binding constant using Benesi-Hildebrand was estimated at 1.434 × 10<sup>4</sup> M<sup>−1</sup>. Gibbs free energy was determined –23.728 kJ/Mol. The LOD and LOQ were calculated at 0.378 and 1.26 µM, respectively. The probe CF was utilized to recover Fe<sup>3+</sup> in tap water, resulting in recovery percentages ranging from 99.44 to 103.61. This indicates that the CF has the ability to identify Fe<sup>3+</sup> in environmental samples.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125313"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524014","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}
Rapid isolation and identification of lactic acid bacteria and yeasts during fermentation is of great significance for quality control and regulation of fermented foods. In this study, we prepared a multi-channel magnetic flow device for rapid separation and purification of lactic acid bacteria and yeast, and based on SERS spectrum, we made rapid qualitative and quantitative analysis of Lactobacillus plantarum, Lactococcus lactis and Saccharomyces cerevisiae. The results showed that the synthesized Synthesized Fe3O4-Van antibiotic magnetic beads are paramagnetic; Fe3O4-Van antibiotic magnetic beads achieved capture efficiencies of more than 98.5 % for both L. plantarum and L. lactis at 102–104 CFU/mL, respectively. Separation and purification efficiency of single S. cerevisiae, L. plantarum and L. lactis by multi-channel magnetic flow device all reached more than 98 % with good isolation and purification results. The SERS spectra of the three microorganisms were classified and analyzed using linear discriminant analysis (LDA), and the accuracy of the established LDA model was 100 %, which completely differentiated the SERS spectra of the three microorganisms,and realized the qualitative identification of L. plantarum, L. lactis, and S. cerevisiae, and finally, quantitative model was established with the logarithmic values (lg C) of different concentrations of L. plantarum, L. lactis, and S. cerevisiae as the horizontal coordinates, and the Raman intensities at their strongest characteristic peaks of 512 cm−1, 1669 cm−1, and 1125 cm−1, respectively, were used as vertical coordinates to establish a quantitative model, with the lowest detection limit of 10 CFU/mL, and the digital quantification of lactic acid bacteria and yeast were achieved. It provided an effective means for real-time monitoring and tracking of the dynamics of lactic acid bacteria and yeast in the fermentation process and the quality control of fermented foods.
{"title":"Isolation and purification of lactic acid bacteria and yeasts based on a multi-channel magnetic flow device and rapid qualitative and quantitative detection","authors":"Huilin Wu , Shijie Liu , Miaoyun Li, Lijun Zhao, Yaodi Zhu, Gaiming Zhao, Yangyang Ma, Lingxia Sun, Yanxia Liu, Dong Liang","doi":"10.1016/j.saa.2024.125296","DOIUrl":"10.1016/j.saa.2024.125296","url":null,"abstract":"<div><div>Rapid isolation and identification of lactic acid bacteria and yeasts during fermentation is of great significance for quality control and regulation of fermented foods. In this study, we prepared a multi-channel magnetic flow device for rapid separation and purification of lactic acid bacteria and yeast, and based on SERS spectrum, we made rapid qualitative and quantitative analysis of <em>Lactobacillus plantarum</em>, <em>Lactococcus lactis</em> and <em>Saccharomyces cerevisiae</em>. The results showed that the synthesized Synthesized Fe<sub>3</sub>O<sub>4</sub>-Van antibiotic magnetic beads are paramagnetic; Fe<sub>3</sub>O<sub>4</sub>-Van antibiotic magnetic beads achieved capture efficiencies of more than 98.5 % for both <em>L. plantarum</em> and <em>L. lactis</em> at 10<sup>2</sup>–10<sup>4</sup> CFU/mL, respectively. Separation and purification efficiency of single <em>S. cerevisiae</em>, <em>L. plantarum</em> and <em>L. lactis</em> by multi-channel magnetic flow device all reached more than 98 % with good isolation and purification results. The SERS spectra of the three microorganisms were classified and analyzed using linear discriminant analysis (LDA), and the accuracy of the established LDA model was 100 %, which completely differentiated the SERS spectra of the three microorganisms,and realized the qualitative identification of <em>L. plantarum</em>, <em>L. lactis</em>, and <em>S. cerevisiae</em>, and finally, quantitative model was established with the logarithmic values (lg C) of different concentrations of <em>L. plantarum</em>, <em>L. lactis</em>, and <em>S. cerevisiae</em> as the horizontal coordinates, and the Raman intensities at their strongest characteristic peaks of 512 cm<sup>−1</sup>, 1669 cm<sup>−1</sup>, and 1125 cm<sup>−1</sup>, respectively, were used as vertical coordinates to establish a quantitative model, with the lowest detection limit of 10 CFU/mL, and the digital quantification of lactic acid bacteria and yeast were achieved. It provided an effective means for real-time monitoring and tracking of the dynamics of lactic acid bacteria and yeast in the fermentation process and the quality control of fermented foods.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125296"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142515649","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}
Pub Date : 2024-10-22DOI: 10.1016/j.saa.2024.125306
Urvish Desai, Jenee Christian, B.N. Suhagia
A UV–Vis spectrophotometric method enhanced by chemometric techniques, specifically Principal Component Regression (PCR) and Partial Least Squares (PLS) regression, was developed and validated for the simultaneous quantification of prasugrel (PRA) and aspirin (ASP) in bulk drugs and pharmaceutical formulations. The method demonstrated high accuracy, precision, and robustness, achieving mean recoveries of 100.63% for PRA and 100.08% for ASP with relative standard deviations (RSD) below 3%. Both PCR and PLS models showed excellent predictive capabilities, with RMSEP values of 0.45–0.48 for PRA and 0.78–1.13 for ASP, indicating the models’ reliability. In line with green and white chemistry principles, the method minimizes environmental impact by reducing solvent consumption and waste generation compared to traditional chromatographic methods. The Analytical Eco-Scale score was 84, reflecting excellent compliance with green chemistry standards. The method’s simplicity, low energy consumption, and reduced chemical waste further support its alignment with sustainability goals. However, acetonitrile, a hazardous solvent, was still used in small quantities, and solvent recycling was not implemented, slightly affecting the eco-score. To evaluate the method’s greenness, the RGB12 algorithm was applied, achieving a high score of 94.4%, with the majority of parameters related to reagent consumption, waste production, energy efficiency, and safety scoring optimally. The method’s safety, cost-effectiveness, and minimal environmental footprint make it suitable for routine pharmaceutical analysis, particularly in quality control environments where resource efficiency and sustainability are prioritized. Thus, the developed method offers a sustainable, efficient, and environmentally friendly solution for the simultaneous analysis of prasugrel and aspirin in pharmaceutical formulations, making it a valuable tool for routine analysis in the pharmaceutical industry.
{"title":"Simultaneous estimation of prasugrel and aspirin in bulk drugs by chemometric methods","authors":"Urvish Desai, Jenee Christian, B.N. Suhagia","doi":"10.1016/j.saa.2024.125306","DOIUrl":"10.1016/j.saa.2024.125306","url":null,"abstract":"<div><div>A UV–Vis spectrophotometric method enhanced by chemometric techniques, specifically Principal Component Regression (PCR) and Partial Least Squares (PLS) regression, was developed and validated for the simultaneous quantification of prasugrel (PRA) and aspirin (ASP) in bulk drugs and pharmaceutical formulations. The method demonstrated high accuracy, precision, and robustness, achieving mean recoveries of 100.63% for PRA and 100.08% for ASP with relative standard deviations (RSD) below 3%. Both PCR and PLS models showed excellent predictive capabilities, with RMSEP values of 0.45–0.48 for PRA and 0.78–1.13 for ASP, indicating the models’ reliability. In line with green and white chemistry principles, the method minimizes environmental impact by reducing solvent consumption and waste generation compared to traditional chromatographic methods. The Analytical Eco-Scale score was 84, reflecting excellent compliance with green chemistry standards. The method’s simplicity, low energy consumption, and reduced chemical waste further support its alignment with sustainability goals. However, acetonitrile, a hazardous solvent, was still used in small quantities, and solvent recycling was not implemented, slightly affecting the eco-score. To evaluate the method’s greenness, the RGB12 algorithm was applied, achieving a high score of 94.4%, with the majority of parameters related to reagent consumption, waste production, energy efficiency, and safety scoring optimally. The method’s safety, cost-effectiveness, and minimal environmental footprint make it suitable for routine pharmaceutical analysis, particularly in quality control environments where resource efficiency and sustainability are prioritized. Thus, the developed method offers a sustainable, efficient, and environmentally friendly solution for the simultaneous analysis of prasugrel and aspirin in pharmaceutical formulations, making it a valuable tool for routine analysis in the pharmaceutical industry.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125306"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142515651","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}
Pub Date : 2024-10-22DOI: 10.1016/j.saa.2024.125323
Sun Young Park , Taewoong Ahn , Hyojong Lee , Zhouheng Chen
The behavior of gases within subsurface pores determines the oil and gas recovery and CO2 storage in the region. In this study, we report a novel method based on Raman spectroscopy for observing the distributions of CH4 and CO2 gases in the pores of sandstone reservoirs. First, we designed a pressure-cell to inject gases into a sample. Then, CH4 and CO2 gases were injected into the sample using the pressure-cell placed on the Raman spectroscopy system sample stage. Quartz and feldspar were the predominant minerals in the sample. The CH4-occupied pores exhibited a Raman peak at 2917 cm−1. Two-dimensional (2D) and three-dimensional (3D) mapping of the pores depicted the geometry of the CH4 gas-filled pores. After injecting CO2 gas, we observed an intensity peak at 1388 cm−1; we obtained 2D and 3D maps of the CO2 gas-filled pores based on this peak value. This study demonstrates the potential use of Raman spectroscopy as a visualization tool to reveal the pore geometry of sandstone reservoirs and determine the distribution of gases within such reservoirs. Our study can serve as a foundation for understanding the behavior of gases in subsurface reservoirs, improving oil and gas prospecting and exploration, and assessing CO2 storage.
.
气体在地下孔隙中的行为决定了该地区的油气采收和二氧化碳封存。在本研究中，我们报告了一种基于拉曼光谱观测砂岩储层孔隙中 CH4 和 CO2 气体分布的新方法。首先，我们设计了一个向样品注入气体的压力容器。然后，利用放置在拉曼光谱系统样品台上的压力罐向样品中注入 CH4 和 CO2 气体。样品中的主要矿物是石英和长石。占据 CH4 的孔隙在 2917 cm-1 处显示出拉曼峰。孔隙的二维（2D）和三维（3D）绘图显示了充满 CH4 气体的孔隙的几何形状。注入 CO2 气体后，我们在 1388 cm-1 处观察到一个强度峰值；根据该峰值，我们获得了充满 CO2 气体的孔隙的二维和三维图谱。这项研究展示了拉曼光谱作为一种可视化工具在揭示砂岩储层孔隙几何形状和确定此类储层中气体分布方面的潜在用途。我们的研究可以为了解地下储层中的气体行为、改进油气勘探和开采以及评估二氧化碳封存奠定基础。
{"title":"Application of Raman spectroscopy for analyzing the behavior of gases in sandstone reservoirs","authors":"Sun Young Park , Taewoong Ahn , Hyojong Lee , Zhouheng Chen","doi":"10.1016/j.saa.2024.125323","DOIUrl":"10.1016/j.saa.2024.125323","url":null,"abstract":"<div><div>The behavior of gases within subsurface pores determines the oil and gas recovery and CO<sub>2</sub> storage in the region. In this study, we report a novel method based on Raman spectroscopy for observing the distributions of CH<sub>4</sub> and CO<sub>2</sub> gases in the pores of sandstone reservoirs. First, we designed a pressure-cell to inject gases into a sample. Then, CH<sub>4</sub> and CO<sub>2</sub> gases were injected into the sample using the pressure-cell placed on the Raman spectroscopy system sample stage. Quartz and feldspar were the predominant minerals in the sample. The CH<sub>4</sub>-occupied pores exhibited a Raman peak at 2917 cm<sup>−1</sup>. Two-dimensional (2D) and three-dimensional (3D) mapping of the pores depicted the geometry of the CH<sub>4</sub> gas-filled pores. After injecting CO<sub>2</sub> gas, we observed an intensity peak at 1388 cm<sup>−1</sup>; we obtained 2D and 3D maps of the CO<sub>2</sub> gas-filled pores based on this peak value. This study demonstrates the potential use of Raman spectroscopy as a visualization tool to reveal the pore geometry of sandstone reservoirs and determine the distribution of gases within such reservoirs. Our study can serve as a foundation for understanding the behavior of gases in subsurface reservoirs, improving oil and gas prospecting and exploration, and assessing CO<sub>2</sub> storage.</div><div>.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125323"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-22DOI: 10.1016/j.saa.2024.125328
Xiupei Yang , Xiaofang Chen , Hanyu Yang , Yuxiu Fan , Ling Jiang , Feng Huo
With the development of electronics, electroplating, printing, and dyeing industries, environmental pollution caused by hexavalent chromium (Cr(VI)) has become increasingly prominent. Skin contact with Cr (VI) can cause allergies or genetic defects, and inhalation can cause cancer, which is a lasting danger to the environment and the human body. Developing effective strategies to monitor Cr(VI) in environmental water or industrial wastewater can evaluate the degree of water pollution and risk warning, thus helping to prevent the spread of Cr(VI) pollution, promote the protection of water resources and the ecological environment, and ensure human safety and sustainable development. On the basis of the regulation of dopamine, boron-doped zinc single-atom nanozymes (Zn/B-NC SAzymes) with three-dimensional nanoflower morphology were controlled in this work. The introduction of B in Zn/B-NC SAzymes and the high metal loading of Zn (6.5 wt%) led to the formation of more active sites, resulting in the material showing excellent enzyme-like activity·H2O2 decomposed to generate superoxide radicals under the catalysis of Zn/B-NC SAzymes, which then oxidized the substrate 3,3′,5,5′-tetramethylbenzidine (TMB) to generate blue oxTMB. When Cr(VI) was introduced into the sensor system, the color of blue oxTMB is deepened, and the colorimetric method of Cr(VI) was constructed. The linear range is 0.2–40 μM, LOD is 59 nM, and the visual detection of Cr (VI) is performed with the aid of the smartphone. This work not only provides experimental and theoretical guidance for understanding the active centers of Zn-SAzymes and their catalytic processes, but also provides a promising and alternative detection strategy for the rapid and even visual on-site detection of Cr(VI) in aquatic environments, which is of great significance for the control of Cr(VI) pollution in the environment and industrial wastewater.
{"title":"Flower-like boron-doped zinc single-atom nanozymes for colorimetric sensing and smartphone-assisted detection of Cr(VI)","authors":"Xiupei Yang , Xiaofang Chen , Hanyu Yang , Yuxiu Fan , Ling Jiang , Feng Huo","doi":"10.1016/j.saa.2024.125328","DOIUrl":"10.1016/j.saa.2024.125328","url":null,"abstract":"<div><div>With the development of electronics, electroplating, printing, and dyeing industries, environmental pollution caused by hexavalent chromium (Cr(VI)) has become increasingly prominent. Skin contact with Cr (VI) can cause allergies or genetic defects, and inhalation can cause cancer, which is a lasting danger to the environment and the human body. Developing effective strategies to monitor Cr(VI) in environmental water or industrial wastewater can evaluate the degree of water pollution and risk warning, thus helping to prevent the spread of Cr(VI) pollution, promote the protection of water resources and the ecological environment, and ensure human safety and sustainable development. On the basis of the regulation of dopamine, boron-doped zinc single-atom nanozymes (Zn/B-NC SAzymes) with three-dimensional nanoflower morphology were controlled in this work. The introduction of B in Zn/B-NC SAzymes and the high metal loading of Zn (6.5 wt%) led to the formation of more active sites, resulting in the material showing excellent enzyme-like activity·H<sub>2</sub>O<sub>2</sub> decomposed to generate superoxide radicals under the catalysis of Zn/B-NC SAzymes, which then oxidized the substrate 3,3′,5,5′-tetramethylbenzidine (TMB) to generate blue oxTMB. When Cr(VI) was introduced into the sensor system, the color of blue oxTMB is deepened, and the colorimetric method of Cr(VI) was constructed. The linear range is 0.2–40 μM, LOD is 59 nM, and the visual detection of Cr (VI) is performed with the aid of the smartphone. This work not only provides experimental and theoretical guidance for understanding the active centers of Zn-SAzymes and their catalytic processes, but also provides a promising and alternative detection strategy for the rapid and even visual on-site detection of Cr(VI) in aquatic environments, which is of great significance for the control of Cr(VI) pollution in the environment and industrial wastewater.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125328"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142515648","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}
Pub Date : 2024-10-22DOI: 10.1016/j.saa.2024.125315
Kuppusamy Suganthirani , Thangaraj Thiruppathiraja , Senthilkumar Lakshmipathi , Jan Grzegorz Malecki , Balasubramanian Murugesapandian
Here, we present a simple disulfide linked probe HTP for rapid detection of Cu2+ ions, which was prepared by a condensation reaction between 7-diethylamino-4-hydroxycoumarin aldehyde and 2-aminothiophenol. The disulfide linked probe HTP was characterized using 1H NMR, 13C NMR, and HRMS spectroscopic analysis and confirmed by single crystal X-ray diffraction analysis. The photophysical behavior of HTP in various solvents (non-polar to polar) was studied and HTP displayed aggregation induced emission (AIE) characteristics in CH3CN-water mixtures (0–99 %). Upon binding with Cu2+ ions, emission enhancement occurs along with color changes from weak green to intense yellow emission in CH3CN/Tris-HCl buffer (20 μM, 9:1, 10 mM Tris HCl Buffer, pH = 7.4). Detection limit for Cu2+ ions was found to be 0.97 nM which is lower than the recommended tolerance limit by the WHO and the association constant 0.42 × 108 M−1 was obtained using B–H plot. Furthermore, the stoichiometric ratio 1:1 was confirmed by Job’s plot, 1H NMR, mass spectral analysis and DFT calculations were supported the formation of HTP-Cu2+ complex. The reversibility of HTP with Cu2+ ions was achieved by cysteine with detection limit and association constant value of 1.64 µM and 0.15 × 107 M−1 respectively. The reversible sensing nature of HTP with Cu2+/cysteine was further applied for constructing a molecular logic gate (INHIBIT) and practical applications such as paper strips, cotton swabs and real water analysis.
{"title":"Aminothiophenol and 7-diethylamino-4-hydroxycoumarin derived probe for reversible turn off–on–off detection of Cu2+ ions and cysteine","authors":"Kuppusamy Suganthirani , Thangaraj Thiruppathiraja , Senthilkumar Lakshmipathi , Jan Grzegorz Malecki , Balasubramanian Murugesapandian","doi":"10.1016/j.saa.2024.125315","DOIUrl":"10.1016/j.saa.2024.125315","url":null,"abstract":"<div><div>Here, we present a simple disulfide linked probe <strong>HTP</strong> for rapid detection of Cu<sup>2+</sup> ions, which was prepared by a condensation reaction between <em>7</em>-diethylamino-<em>4</em>-hydroxycoumarin aldehyde and <em>2</em>-aminothiophenol. The disulfide linked probe <strong>HTP</strong> was characterized using <sup>1</sup>H NMR, <sup>13</sup>C NMR, and HRMS spectroscopic analysis and confirmed by single crystal X-ray diffraction analysis. The photophysical behavior of <strong>HTP</strong> in various solvents (non-polar to polar) was studied and <strong>HTP</strong> displayed aggregation induced emission (AIE) characteristics in CH<sub>3</sub>CN-water mixtures (0–99 %). Upon binding with Cu<sup>2+</sup> ions, emission enhancement occurs along with color changes from weak green to intense yellow emission in CH<sub>3</sub>CN/Tris-HCl buffer (20 μM, 9:1, 10 mM Tris HCl Buffer, pH = 7.4). Detection limit for Cu<sup>2+</sup> ions was found to be 0.97 nM which is lower than the recommended tolerance limit by the WHO and the association constant 0.42 × 10<sup>8</sup> M<sup>−1</sup> was obtained using B–H plot. Furthermore, the stoichiometric ratio 1:1 was confirmed by Job’s plot, <sup>1</sup>H NMR, mass spectral analysis and DFT calculations were supported the formation of <strong>HTP-Cu<sup>2+</sup></strong> complex. The reversibility of <strong>HTP</strong> with Cu<sup>2+</sup> ions was achieved by cysteine with detection limit and association constant value of 1.64 µM and 0.15 × 10<sup>7</sup> M<sup>−1</sup> respectively. The reversible sensing nature of <strong>HTP</strong> with Cu<sup>2+</sup>/cysteine was further applied for constructing a molecular logic gate (INHIBIT) and practical applications such as paper strips, cotton swabs and real water analysis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125315"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142607847","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}
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