Pub Date : 2024-10-26DOI: 10.1016/j.saa.2024.125341
Jing Hu, Yanshun Ma, Shaogui Wu
This study reports the successful synthesis of optically stable red-emitting carbon dots (R-CDs) through a solvothermal method, using glycine as the carbon source and o-phenylenediamine as the nitrogen-doping agent. The R-CDs exhibit long-wavelength emission characteristics with optimal excitation and emission wavelengths of 533 nm and 600 nm, respectively, and a quantum yield of 26.7 %. The results demonstrate that R-CDs possess excellent salt resistance and photostability. The R-CDs display bright fluorescence emission and show a sensitive response to ceftazidime (CF). Leveraging these properties, a fluorescent probe based on R-CDs was developed for the sensitive determination of CF. The fluorescence quenching intensity of this system exhibits a good linear relationship with CF concentration in the range of 0–0.7 mmol/L. The linear equation is (F0-F)/F0=0.9564CCF(mmol/L)+0.0089, with a linear correlation coefficient (R2) of 0.9945. The detection limit is 4.9 μmol/L, with recovery rates ranging from 94.2 % to 100.5 % and relative standard deviations between 2.2 % and 3.2 %. This work provides a theoretical basis for the detection of CF using red-emitting carbon dots and demonstrates promising potential for practical applications.
{"title":"Synthesis and application of optically stable red fluorescent carbon dots for sensitive and selective detection of ceftazidime","authors":"Jing Hu, Yanshun Ma, Shaogui Wu","doi":"10.1016/j.saa.2024.125341","DOIUrl":"10.1016/j.saa.2024.125341","url":null,"abstract":"<div><div>This study reports the successful synthesis of optically stable red-emitting carbon dots (R-CDs) through a solvothermal method, using glycine as the carbon source and o-phenylenediamine as the nitrogen-doping agent. The R-CDs exhibit long-wavelength emission characteristics with optimal excitation and emission wavelengths of 533 nm and 600 nm, respectively, and a quantum yield of 26.7 %. The results demonstrate that R-CDs possess excellent salt resistance and photostability. The R-CDs display bright fluorescence emission and show a sensitive response to ceftazidime (CF). Leveraging these properties, a fluorescent probe based on R-CDs was developed for the sensitive determination of CF. The fluorescence quenching intensity of this system exhibits a good linear relationship with CF concentration in the range of 0–0.7 mmol/L. The linear equation is (<em>F</em><sub>0</sub>-<em>F</em>)/<em>F</em><sub>0</sub>=0.9564<em>C</em><sub>CF</sub>(mmol/L)+0.0089, with a linear correlation coefficient (<em>R</em><sup>2</sup>) of 0.9945. The detection limit is 4.9 μmol/L, with recovery rates ranging from 94.2 % to 100.5 % and relative standard deviations between 2.2 % and 3.2 %. This work provides a theoretical basis for the detection of CF using red-emitting carbon dots and demonstrates promising potential for practical applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125341"},"PeriodicalIF":4.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570845","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 : 2024-10-26DOI: 10.1016/j.saa.2024.125346
Yuanping Luo , Song Yuan , Minjie Zhu , Zongwen Zhang , Beijun Cheng , Wenjun Xu , Zhili Peng
Multifunctional sensor capable of parallel sensing is of great importance thanks to their wide applications and great practicality. In this report, Poria cocos-derived carbon dots (CDs) were adopted for the development of multifunctional sensor for the parallel detection of Cr6+ and Fe3+ with superior sensitivity and applicability. Specifically, extremely low limit of detection (LOD) of 1.07 × 10−3 nM and 1.98 × 10−3 nM were achieved for Cr6+ and Fe3+, respectively. Systematic mechanism explorations revealed that the highly sensitive detection of Cr6+ was attributed to an efficient inner filter effect (IFE), while the sensing of Fe3+ was realized due to a strong static quenching process. Furthermore, the assay was found to be extremely versatile, achieving the reliable detection of Cr6+ and Fe3+ in multiple natural water environments and even biological environment. Utilizing the different reactions of Cr6+ and Fe3+ towards masking reagents, a logic gate that could effectively eliminate the mutual interference of Cr6+ and Fe3+ was successfully designed.
{"title":"Poria cocos-derived carbon dots for parallel detection of Cr6+/Fe3+ in complex environments with superior sensitivity","authors":"Yuanping Luo , Song Yuan , Minjie Zhu , Zongwen Zhang , Beijun Cheng , Wenjun Xu , Zhili Peng","doi":"10.1016/j.saa.2024.125346","DOIUrl":"10.1016/j.saa.2024.125346","url":null,"abstract":"<div><div>Multifunctional sensor capable of parallel sensing is of great importance thanks to their wide applications and great practicality. In this report, <em>Poria cocos</em>-derived carbon dots (CDs) were adopted for the development of multifunctional sensor for the parallel detection of Cr<sup>6+</sup> and Fe<sup>3+</sup> with superior sensitivity and applicability. Specifically, extremely low limit of detection (LOD) of 1.07 × 10<sup>−3</sup> nM and 1.98 × 10<sup>−3</sup> nM were achieved for Cr<sup>6+</sup> and Fe<sup>3+</sup>, respectively. Systematic mechanism explorations revealed that the highly sensitive detection of Cr<sup>6+</sup> was attributed to an efficient inner filter effect (IFE), while the sensing of Fe<sup>3+</sup> was realized due to a strong static quenching process. Furthermore, the assay was found to be extremely versatile, achieving the reliable detection of Cr<sup>6+</sup> and Fe<sup>3+</sup> in multiple natural water environments and even biological environment. Utilizing the different reactions of Cr<sup>6+</sup> and Fe<sup>3+</sup> towards masking reagents, a logic gate that could effectively eliminate the mutual interference of Cr<sup>6+</sup> and Fe<sup>3+</sup> was successfully designed.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125346"},"PeriodicalIF":4.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570842","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 : 2024-10-24DOI: 10.1016/j.saa.2024.125336
Andrés Verde , Susana Blanco , Juan Carlos López , Francisco Gámez
The most stable conformer of laser-ablated diflunisal has been isolated in a supersonic expansion and experimentally detected through high-resolution chirped-pulse rotational spectroscopy. State-of-the-art chemical calculations allowed to understand the nature of the strong stabilization of the detected conformer and its atropisomer among a total of sixteen theoretically predicted conformers and confirmed the presence of a resonance assisted hydrogen bond (RAHB) between the hydroxyl hydrogen atom and the carbonyl oxygen atom of the carboxylic acid group. The comparison of the experimental data from this work and the information found in the literature about the molecule in condensed phases corroborates the existence of these two atropisomers and is contextualized within the complexation arrangement of diflunisal with relevant proteins.
{"title":"Atropisomerism of diflunisal unveiled by rotational spectroscopy and quantum chemical calculations","authors":"Andrés Verde , Susana Blanco , Juan Carlos López , Francisco Gámez","doi":"10.1016/j.saa.2024.125336","DOIUrl":"10.1016/j.saa.2024.125336","url":null,"abstract":"<div><div>The most stable conformer of laser-ablated diflunisal has been isolated in a supersonic expansion and experimentally detected through high-resolution chirped-pulse rotational spectroscopy. State-of-the-art chemical calculations allowed to understand the nature of the strong stabilization of the detected conformer and its atropisomer among a total of sixteen theoretically predicted conformers and confirmed the presence of a resonance assisted hydrogen bond (RAHB) between the hydroxyl hydrogen atom and the carbonyl oxygen atom of the carboxylic acid group. The comparison of the experimental data from this work and the information found in the literature about the molecule in condensed phases corroborates the existence of these two atropisomers and is contextualized within the complexation arrangement of diflunisal with relevant proteins.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125336"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570838","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 : 2024-10-24DOI: 10.1016/j.saa.2024.125329
Muhammad Zeeshan Mustafa , Riaz Hussain , Muhammad Durair Sajjad Haider , Ammara Fatima , Noureen Kanwal , Ajaz Hussain , Affiefa Yawer , Mirza Arfan Yawer , Khurshid Ayub
Our study utilized an experimentally synthesized dye as a reference molecule, employing a donor-π linker-acceptor (D-π-A) framework for organic solar cells. The molecule featured a triazatruxene group linked with alkyl branches as the donor and ethynyl benzoic acid as the acceptor, connected through a derivative of benzothiadiazole as the π linker. To improve optoelectronic and photovoltaic properties, ten theoretically designed dyes (ZA1–ZA10) are proposed, differing from the reference (R) by modifying the terminal acceptor moiety. Various quantum analyses, including frontier molecular orbitals, optical properties, reorganization energies, binding energies, transition density matrices (TDM), molecular electrostatic potential (MEP), dipole moment, and density of states were carried out at DFT/B3LYP/6-31G(d,p). Ground state geometries revealed a co-planar morphology in ZA1–ZA10, facilitating efficient charge transportation. TDM and MEP illustrated improved electronic transitions in the excited states. Computational analyses revealed superior photovoltaic properties of ZA1–ZA10. Notably, ZA5 exhibited the most significant redshift (1021 nm) in absorption, lowest bandgap (1.44 eV), smallest transition energy (1.21 eV), least binding energy (0.23 eV), and improved charge mobilities. Results from the adsorption of ZA1-ZA10 on the TiO2 layer confirmed their anchoring potential and effective injection of electrons to anatase (TiO2)9. These significant outcomes promise the potential and novelty of our designed dyes for higher power conversion efficiencies (PCE) in dye-sensitized solar cells (DSSCs).
{"title":"Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye","authors":"Muhammad Zeeshan Mustafa , Riaz Hussain , Muhammad Durair Sajjad Haider , Ammara Fatima , Noureen Kanwal , Ajaz Hussain , Affiefa Yawer , Mirza Arfan Yawer , Khurshid Ayub","doi":"10.1016/j.saa.2024.125329","DOIUrl":"10.1016/j.saa.2024.125329","url":null,"abstract":"<div><div>Our study utilized an experimentally synthesized dye as a reference molecule, employing a donor-π linker-acceptor (D-π-A) framework for organic solar cells. The molecule featured a triazatruxene group linked with alkyl branches as the donor and ethynyl benzoic acid as the acceptor, connected through a derivative of benzothiadiazole as the π linker. To improve optoelectronic and photovoltaic properties, ten theoretically designed dyes (<strong>ZA1–ZA10</strong>) are proposed, differing from the reference (<strong>R</strong>) by modifying the terminal acceptor moiety. Various quantum analyses, including frontier molecular orbitals, optical properties, reorganization energies, binding energies, transition density matrices (TDM), molecular electrostatic potential (MEP), dipole moment, and density of states were carried out at DFT/B3LYP/6-31G(d,p). Ground state geometries revealed a co-planar morphology in <strong>ZA1–ZA10</strong>, facilitating efficient charge transportation. TDM and MEP illustrated improved electronic transitions in the excited states. Computational analyses revealed superior photovoltaic properties of <strong>ZA1–ZA10</strong>. Notably, <strong>ZA5</strong> exhibited the most significant redshift (1021 nm) in absorption, lowest bandgap (1.44 eV), smallest transition energy (1.21 eV), least binding energy (0.23 eV), and improved charge mobilities. Results from the adsorption of <strong>ZA1-ZA10</strong> on the TiO<sub>2</sub> layer confirmed their anchoring potential and effective injection of electrons to anatase (TiO<sub>2</sub>)<sup>9</sup>. These significant outcomes promise the potential and novelty of our designed dyes for higher power conversion efficiencies (PCE) in dye-sensitized solar cells (DSSCs).</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125329"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570841","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}
An innovative fluorescence biosensor was successfully developed to detect organophosphorus pesticide (OPs) by utilizing smartphone technology. The assay relied on the enzymatic activity of alkaline phosphatase (ALP), which facilitated the conversion of L-ascorbic acid 2-phosphate sesquimagnesium salt hydrate (AAP) into L-ascorbic acid (AA). The AA that generated was then reacted with o-phenylenediamine (OPD) to yield a fluorescent marker identified as 3-(1,2-dihydroxyethyl)furo[3,4-b]quinoxalin-1(3H)-one (DFQ). A novel bandpass approach was specifically developed for a smartphone that was integrated with a customized portable fluorescence device to measure the fluorescence emission of DFQ. The device has a unique application that converts the fluorescence intensity into an RGB signal. In the presence of OPs, malathion was chosen as the representative of the OPs substance; the enzymatic activity of the ALP was inhibited, resulting in a decrease in fluorescence intensity, which was proportional to the concentration of malathion. Smartphones can be used to measure fluorescence emission, offering a calibration sensitivity more than 70 times higher than that of conventional spectrofluorometer. The recently developed methodology can be employed to identify malathion within the concentration range of 0.1–1 ppm, with a detection limit of 0.05 ppm. The practical applicability of the method was established using vegetable samples, and the acquired results were in good agreement with those obtained using the standard HPLC approach. This innovative method provides both portability and accuracy, while also exhibiting a notable degree of sensitivity in detecting trace amounts of OPs.
{"title":"A fluorescence biosensor for organophosphorus pesticide detection with a portable fluorescence device-based smartphone","authors":"Pijika Mool-am-kha , Samuch Phetduang , Nopphakon Phongsanam , Chayada Surawanitkun , Kessarin Ngamdee , Wittaya Ngeontae","doi":"10.1016/j.saa.2024.125330","DOIUrl":"10.1016/j.saa.2024.125330","url":null,"abstract":"<div><div>An innovative fluorescence biosensor was successfully developed to detect organophosphorus pesticide (OPs) by utilizing smartphone technology. The assay relied on the enzymatic activity of alkaline phosphatase (ALP), which facilitated the conversion of <strong>L</strong>-ascorbic acid 2-phosphate sesquimagnesium salt hydrate (AAP) into <strong>L</strong>-ascorbic acid (AA). The AA that generated was then reacted<!--> <!-->with <em>o</em>-phenylenediamine (OPD) to yield a fluorescent marker identified as 3-(1,2-dihydroxyethyl)furo[3,4-b]quinoxalin-1(3H)-one (DFQ). A novel bandpass approach was specifically developed for a smartphone that was integrated with a customized portable fluorescence device to measure the fluorescence emission of DFQ. The device has a unique application that converts the fluorescence intensity into an RGB signal. In the presence of OPs, malathion was chosen as the representative of the OPs substance; the enzymatic activity of the ALP was inhibited, resulting in a decrease in fluorescence intensity, which was proportional to the concentration of malathion. Smartphones can be used to measure fluorescence emission, offering a calibration sensitivity more than 70 times higher than that of conventional spectrofluorometer. The recently developed methodology can be employed to identify malathion within the concentration range of 0.1–1 ppm, with a detection limit of 0.05 ppm. The practical applicability of the method was established using vegetable samples, and the acquired results were in good agreement with those obtained using the standard HPLC approach. This innovative method provides both portability and accuracy, while also exhibiting a notable degree of sensitivity in detecting trace<!--> <!-->amounts of OPs.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125330"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561242","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 : 2024-10-24DOI: 10.1016/j.saa.2024.125326
Valentina Notarstefano , Chiara Santoni , Eva Montanari , Francesco Paolo Busardò , Angelo Montana , Giulia Orilisi , Paolo Mariani , Elisabetta Giorgini
A crucial issue in forensics is determining the post-mortem interval (PMI), the time between death and the finding of a body. Despite various methods already employed for its estimation, only approximate values are currently achievable. Vitreous humor (VH) is an avascular tissue between the lens and the retina, mainly composed by a collagen fibers network, hyaluronic acid, and hyalocytes. Recently, it has received interest in forensic medicine, being easy to collect and susceptible to low microbiological contamination and putrefaction. Based on this evidence and thanks to the ability of Attenuated Total Reflectance – Fourier Transform InfraRed (ATR–FTIR) spectroscopy to perform fast analyses on a minimal sample amount, in this study, a new analytical approach to reliably estimate PMI is proposed combining ATR-FTIR analysis of VH human samples with multivariate statistical procedures, such as Principal Component Analysis (PCA) and Partial Least Squares-Discriminant Analysis (PLS-DA), for discriminant classification. Regression procedures, including Partial Least Squares Regression (PLSR), were performed: extremely positive results were obtained, and the most discriminant spectral features were highlighted (peaks at 1665, 1630, 1585, 1400, 1220, 1200, 1120, 854, 835, and 740 cm−1) and associated to PMI classes (average accuracy over 80 %). Specific and reliable markers able to correlate the macromolecular composition of VH with the PMI were identified, revealing a post-mortem protein degradation and amino acids deamination (decrease of proteins and increase of free amino acids and NH3), an increase of lactate, which diffuses from the retina to the VH, and changes in the hyaluronic acid component.
{"title":"A new approach to assess post-mortem interval: A machine learning-assisted label-free ATR-FTIR analysis of human vitreous humor","authors":"Valentina Notarstefano , Chiara Santoni , Eva Montanari , Francesco Paolo Busardò , Angelo Montana , Giulia Orilisi , Paolo Mariani , Elisabetta Giorgini","doi":"10.1016/j.saa.2024.125326","DOIUrl":"10.1016/j.saa.2024.125326","url":null,"abstract":"<div><div>A crucial issue in forensics is determining the post-mortem interval (PMI), the time between death and the finding of a body. Despite various methods already employed for its estimation, only approximate values are currently achievable. Vitreous humor (VH) is an avascular tissue between the lens and the retina, mainly composed by a collagen fibers network, hyaluronic acid, and hyalocytes. Recently, it has received interest in forensic medicine, being easy to collect and susceptible to low microbiological contamination and putrefaction. Based on this evidence and thanks to the ability of Attenuated Total Reflectance – Fourier Transform InfraRed (ATR–FTIR) spectroscopy to perform fast analyses on a minimal sample amount, in this study, a new analytical approach to reliably estimate PMI is proposed combining ATR-FTIR analysis of VH human samples with multivariate statistical procedures, such as Principal Component Analysis (PCA) and Partial Least Squares-Discriminant Analysis (PLS-DA), for discriminant classification. Regression procedures, including Partial Least Squares Regression (PLSR), were performed: extremely positive results were obtained, and the most discriminant spectral features were highlighted (peaks at 1665, 1630, 1585, 1400, 1220, 1200, 1120, 854, 835, and 740 cm<sup>−1</sup>) and associated to PMI classes (average accuracy over 80 %). Specific and reliable markers able to correlate the macromolecular composition of VH with the PMI were identified, revealing a post-mortem protein degradation and amino acids deamination (decrease of proteins and increase of free amino acids and NH3), an increase of lactate, which diffuses from the retina to the VH, and changes in the hyaluronic acid component.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125326"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142635311","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 : 2024-10-24DOI: 10.1016/j.saa.2024.125331
Tianyi Shen , Shichen Gao , Yachao Liu , Siyu Wang , Daming Dong
Excessive discharges of industrial and domestic sewage containing high concentrations of phosphorus are causing damage to the environment, so the detection of these pollutants in bodies of water is extremely critical. External cavity quantum cascade laser (EC-QCL) spectroscopy is a novel measurement technology that surpasses conventional infrared spectroscopy techniques. In this research, we propose a transmission detection system with a long optical path based on an EC-QCL for the detection of phosphate concentration in water bodies. Linear regression models were established based on this detection system, with all determination coefficients higher than 0.98 and a minimum detection limit smaller than 5.1 ppm. Additionally, the high-power spectral density of the EC-QCL permits the construction of a model using the raw radiation intensity data, as opposed to the conventional technique which depends on a reference background. The results show that the overall performance of the model based on the raw radiation intensity is similar to that of the model based on absorbance data. The EC-QCL detection system proposed in this study can ensure accuracy in the detection of pollutants, and the advantage of miniaturization provides a novel idea for the following development of portable phosphate in-situ sewage detection sensors.
{"title":"A novel phosphate detection sensor: From FTIR to EC-QCL","authors":"Tianyi Shen , Shichen Gao , Yachao Liu , Siyu Wang , Daming Dong","doi":"10.1016/j.saa.2024.125331","DOIUrl":"10.1016/j.saa.2024.125331","url":null,"abstract":"<div><div>Excessive discharges of industrial and domestic sewage containing high concentrations of phosphorus are causing damage to the environment, so the detection of these pollutants in bodies of water is extremely critical. External cavity quantum cascade laser (EC-QCL) spectroscopy is a novel measurement technology that surpasses conventional infrared spectroscopy techniques. In this research, we propose a transmission detection system with a long optical path based on an EC-QCL for the detection of phosphate concentration in water bodies. Linear regression models were established based on this detection system, with all determination coefficients higher than 0.98 and a minimum detection limit smaller than 5.1 ppm. Additionally, the high-power spectral density of the EC-QCL permits the construction of a model using the raw radiation intensity data, as opposed to the conventional technique which depends on a reference background. The results show that the overall performance of the model based on the raw radiation intensity is similar to that of the model based on absorbance data. The EC-QCL detection system proposed in this study can ensure accuracy in the detection of pollutants, and the advantage of miniaturization provides a novel idea for the following development of portable phosphate in-situ sewage detection sensors.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125331"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142565071","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 : 2024-10-23DOI: 10.1016/j.saa.2024.125327
Zhijing Xu , Yingzhuang Song , Jinyu Sun
Photodynamic therapy (PDT) is a medical treatment that kills target cells through reactive oxygen species (ROS) generated by photosensitizers (PS) and surrounding oxygen under the stimulus of light. Despite of its popularity in cancer treatment, PDT relys on oxygen and therefore suffers from long response time and low efficiency under low-oxygen situations such as tumor hypoxia. Herein, to improve the usage of oxygen and increase ROS yield, we synthesized six potential PSs termed DC-O, DC-S, DC-BrO, DC-BrS, DC-IO, and DC-IS, by modifying coumarins with thiocarbonyl and bromine/iodine. We found that the thiocarbonyl group induces a significant bathochromic shift of the absorption spectra. In addition, the ROS production was significantly improved, likely because these PSs can simultaneously generate singlet oxygen (1O2) and superoxide anions (O2•−) through different pathways. Among these compounds, DC-BrS produces largest amount of ROS and exhibits strongest cytotoxicity towards cells, the survival rate of B16-F10 cells incubated with DC-BrS was only 20.7 % after irradiation at 460 nm for 10 min, indicating DC-BrS as a strong candidate for photodynamic therapy. Most importantly, this work provides an important direction for the design of PSs in the future.
{"title":"Simultaneous production of singlet oxygen and superoxide anion by thiocarbonyl coumarin for photodynamic therapy","authors":"Zhijing Xu , Yingzhuang Song , Jinyu Sun","doi":"10.1016/j.saa.2024.125327","DOIUrl":"10.1016/j.saa.2024.125327","url":null,"abstract":"<div><div>Photodynamic therapy (PDT) is a medical treatment that kills target cells through reactive oxygen species (ROS) generated by photosensitizers (PS) and surrounding oxygen under the stimulus of light. Despite of its popularity in cancer treatment, PDT relys on oxygen and therefore suffers from long response time and low efficiency under low-oxygen situations such as tumor hypoxia. Herein, to improve the usage of oxygen and increase ROS yield, we synthesized six potential PSs termed <strong>DC-O</strong>, <strong>DC-S</strong>, <strong>DC-BrO</strong>, <strong>DC-BrS</strong>, <strong>DC-IO</strong>, and <strong>DC-IS</strong>, by modifying coumarins with thiocarbonyl and bromine/iodine. We found that the thiocarbonyl group induces a significant bathochromic shift of the absorption spectra. In addition, the ROS production was significantly improved, likely because these PSs can simultaneously generate singlet oxygen (<sup>1</sup>O<sub>2</sub>) and superoxide anions (O<sub>2</sub><sup>•−</sup>) through different pathways. Among these compounds, <strong>DC-BrS</strong> produces largest amount of ROS and exhibits strongest cytotoxicity towards cells, the survival rate of B16-F10 cells incubated with <strong>DC-BrS</strong> was only 20.7 % after irradiation at 460 nm for 10 min, indicating <strong>DC-BrS</strong> as a strong candidate for photodynamic therapy. Most importantly, this work provides an important direction for the design of PSs in the future.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125327"},"PeriodicalIF":4.3,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578100","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 : 2024-10-23DOI: 10.1016/j.saa.2024.125280
Sijia Xie , Qiyu Lei , Linyu Zeng, Hai Xiong
An efficient mimic peroxidase platform of Fe-CDs/GOx based on the hybrid cascade system to produce in-situ H2O2 for the visualized detection of glucose has been also developed in our group. Herein, the [Fe-CDs + H2O2 + TMB] system was further performed to detect the biothiols (GSH, Cys, and Hcy) as representatives of the –SH group. The result exhibits that the higher concentration of biothiols can cause the absorbance signal at 652 nm to decrease, and the deep-blue color of oxTMB turns green until it is faded in 20 min by the naked eye. The colorimetric method showed the LOD are 0.54, 0.29, and 1.41 μM for GSH, Cys, and Hcy respectively, without interference in the presence of other amino acids. The smartphone-based and paper-based determination display good respect for biothiols in human serum or GSH in red wine. These simple and convenient strategies provide potential applications in the fields of clinical diagnosis and foods.
{"title":"Colorimetric and smartphone-visual detection of biothiols in human serum and red wine based on POD-like activity of Fe-CDs","authors":"Sijia Xie , Qiyu Lei , Linyu Zeng, Hai Xiong","doi":"10.1016/j.saa.2024.125280","DOIUrl":"10.1016/j.saa.2024.125280","url":null,"abstract":"<div><div>An efficient mimic peroxidase platform of Fe-CDs/GOx based on the hybrid cascade system to produce <em>in-situ</em> H<sub>2</sub>O<sub>2</sub> for the visualized detection of glucose has been also developed in our group. Herein, the [Fe-CDs + H<sub>2</sub>O<sub>2</sub> + TMB] system was further performed to detect the biothiols (GSH, Cys, and Hcy) as representatives of the –SH group. The result exhibits that the higher concentration of biothiols can cause the absorbance signal at 652 nm to decrease, and the deep-blue color of oxTMB turns green until it is faded in 20 min by the naked eye. The colorimetric method showed the LOD are 0.54, 0.29, and 1.41 μM for GSH, Cys, and Hcy respectively, without interference in the presence of other amino acids. The smartphone-based and paper-based determination display good respect for biothiols in human serum or GSH in red wine. These simple and convenient strategies provide potential applications in the fields of clinical diagnosis and foods.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125280"},"PeriodicalIF":4.3,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554103","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 : 2024-10-23DOI: 10.1016/j.saa.2024.125325
Yu-Ting Cai , Yan-Chao Liu , Ying-Ying Gu , Ya-Qi Zhu , Yong-Hong Liu , Jing Chen , Yuan Yang , Ming-Xuan Liu
Lipid droplets (LDs) as spherical dynamic subcellular organelles, play an important role in various cellular functions such as protein degradation, lipid metabolism, energy storage, signal transduction, and membrane formation. Abnormal function of LDs will lead to a series of diseases and hence monitoring the status of LDs is particularly important. In this study, we synthesized a water-insoluble red fluorescent emitting small molecule fluorescent probe (TPE-TCF), which exhibited aggregation-induced emission (AIE) properties and enabled highly selective real-time imaging of LDs (Pearson’s R value was 0.90). More interestingly, this probe was able to track the dynamic processes of LDs in living cells, including lipophagy, and monitor fatty liver disease in mice. Therefore, TPE-TCF with red fluorescence emission, good biocompatibility, large Stokes shift, AIE properties, LDs imaging, and fatty liver recognition capabilities can be practically used in more LDs-related diseases.
{"title":"Red fluorescent AIE bioprobes with a large Stokes shift for droplet-specific imaging and fatty liver diagnosis","authors":"Yu-Ting Cai , Yan-Chao Liu , Ying-Ying Gu , Ya-Qi Zhu , Yong-Hong Liu , Jing Chen , Yuan Yang , Ming-Xuan Liu","doi":"10.1016/j.saa.2024.125325","DOIUrl":"10.1016/j.saa.2024.125325","url":null,"abstract":"<div><div>Lipid droplets (LDs) as spherical dynamic subcellular organelles, play an important role in various cellular functions such as protein degradation, lipid metabolism, energy storage, signal transduction, and membrane formation. Abnormal function of LDs will lead to a series of diseases and hence monitoring the status of LDs is particularly important. In this study, we synthesized a water-insoluble red fluorescent emitting small molecule fluorescent probe (TPE-TCF), which exhibited aggregation-induced emission (AIE) properties and enabled highly selective real-time imaging of LDs (Pearson’s R value was 0.90). More interestingly, this probe was able to track the dynamic processes of LDs in living cells, including lipophagy, and monitor fatty liver disease in mice. Therefore, TPE-TCF with red fluorescence emission, good biocompatibility, large Stokes shift, AIE properties, LDs imaging, and fatty liver recognition capabilities can be practically used in more LDs-related diseases.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125325"},"PeriodicalIF":4.3,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537794","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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