Early diagnosis at the metabolomic level is crucial for the treatment of liver cirrhosis and hepatocellular carcinoma (HCC). In this study, attempts were made to investigate the excited-state kinetics of intrinsic fluorophores, tryptophan and nicotinamide adenine dinucleotide (NADH) to understand the metabolic changes associated with the transformation of normal liver into cirrhosis and HCC. Significant variations were observed in the values of average fluorescence lifetimes for 350 nm (τavg_350) and 450 nm (τavg_450) emissions for cirrhosis and HCC with respect to normal samples. The classification results of hierarchical cluster analysis (HCA) and receiver operator characteristics (ROC) based on the values of τavg_350 discriminates normal from liver diseased group (cirrhosis and HCC) with 86.95 % sensitivity and 96.43 % specificity. In the case of τavg_450 values, 95.65 % sensitivity is obtained for both HCA and ROC analyses. However, specificity of 100 % and 92.86 % was obtained in ROC and HCA analysis, respectively. The changes in the values of τavg_350, τavg_450 and NADHfree/NADHbound in cirrhosis cases after surgery are shifting towards the respective values of normal group. Among the decay kinetics of two emissions, the emission at 450 nm provides better discrimination than 350 nm emission.
{"title":"Excited state kinetics of tryptophan and NAD(P)H in blood plasma of normal and abnormal liver conditions: A tool to understand the metabolic changes and classification","authors":"Jamal Mohamed Thoufeeq , Aruna Prakasarao , Singaravelu Ganesan , Jasper Sandeep Rajasekar , Ashwin Rammohan , Mohamed Rela","doi":"10.1016/j.saa.2025.125867","DOIUrl":"10.1016/j.saa.2025.125867","url":null,"abstract":"<div><div>Early diagnosis at the metabolomic level is crucial for the treatment of liver cirrhosis and hepatocellular carcinoma (HCC). In this study, attempts were made to investigate the excited-state kinetics of intrinsic fluorophores, tryptophan and nicotinamide adenine dinucleotide (NADH) to understand the metabolic changes associated with the transformation of normal liver into cirrhosis and HCC. Significant variations were observed in the values of average fluorescence lifetimes for 350 nm (τ<sub>avg_350</sub>) and 450 nm (τ<sub>avg_450</sub>) emissions for cirrhosis and HCC with respect to normal samples. The classification results of hierarchical cluster analysis (HCA) and receiver operator characteristics (ROC) based on the values of τ<sub>avg_350</sub> discriminates normal from liver diseased group (cirrhosis and HCC) with 86.95 % sensitivity and 96.43 % specificity. In the case of τ<sub>avg_450</sub> values, 95.65 % sensitivity is obtained for both HCA and ROC analyses. However, specificity of 100 % and 92.86 % was obtained in ROC and HCA analysis, respectively. The changes in the values of τ<sub>avg_350</sub>, τ<sub>avg_450</sub> and NADH<sub>free</sub>/NADH<sub>bound</sub> in cirrhosis cases after surgery are shifting towards the respective values of normal group. Among the decay kinetics of two emissions, the emission at 450 nm provides better discrimination than 350 nm emission.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125867"},"PeriodicalIF":4.3,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387532","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 : 2025-02-05DOI: 10.1016/j.saa.2025.125853
Somi Santharam Roja , P. Sneha Sunil , Muhammad Maqsood Darussalam , Vidhyashree Manoharan , John Prakash , Raju Ranjith Kumar
Copper (Cu) is essential for biological systems and animal-plant tissues, but Cu2+ ions are also significant environmental pollutants. An imbalance in non-toxic Cu2+ levels can lead to health issues. This study focuses on the development of a novel fluorescent turn-on probe, 3,4-dihydrobenzo[4,5]imidazole[2,1-b]quinazoline-1(2H)-one (HBQ) for the selective and sensitive detection of Cu2+ ions. The synthesis of HBQ was achieved from the reaction of 2-((dimethylamino)methylene)-cyclohexane-1,3-dione and 2-aminobenzimidazole. The photophysical properties of HBQ were investigated in various solvents. The strong binding of HBQ to Cu2+ causes a blue shift in the emission maxima and enhanced fluorescence due to reduced non-radiative decay, highlighting its selectivity for Cu2+ detection. Absorption and emission spectroscopy revealed the binding interactions, sensitivity, and selectivity of HBQ toward Cu2+ ions. The turn-on fluorescence of HBQ shows high sensitivity, with detection (LOD) and quantification (LOQ) limits extending to sub-micron concentrations. The sensor’s reliability and applicability were further validated using real samples, with a recovery rate of approximately 100 ± 2 %.
{"title":"Benzo[4,5]imidazole[2,1-b]quinazoline-1(2H)-one: An efficient fluorescent probe for the selective and sensitive detection of Cu(II) ions","authors":"Somi Santharam Roja , P. Sneha Sunil , Muhammad Maqsood Darussalam , Vidhyashree Manoharan , John Prakash , Raju Ranjith Kumar","doi":"10.1016/j.saa.2025.125853","DOIUrl":"10.1016/j.saa.2025.125853","url":null,"abstract":"<div><div>Copper (Cu) is essential for biological systems and animal-plant tissues, but Cu<sup>2+</sup> ions are also significant environmental pollutants. An imbalance in non-toxic Cu<sup>2+</sup> levels can lead to health issues. This study focuses on the development of a novel fluorescent turn-on probe, 3,4-dihydrobenzo[4,5]imidazole[2,1-<em>b</em>]quinazoline-1(2<em>H</em>)-one (<strong>HBQ</strong>) for the selective and sensitive detection of Cu<sup>2+</sup> ions. The synthesis of <strong>HBQ</strong> was achieved from the reaction of 2-((dimethylamino)methylene)-cyclohexane-1,3-dione and 2-aminobenzimidazole. The photophysical properties of <strong>HBQ</strong> were investigated in various solvents. The strong binding of <strong>HBQ</strong> to Cu<sup>2+</sup> causes a blue shift in the emission maxima and enhanced fluorescence due to reduced non-radiative decay, highlighting its selectivity for Cu<sup>2+</sup> detection. Absorption and emission spectroscopy revealed the binding interactions, sensitivity, and selectivity of <strong>HBQ</strong> toward Cu<sup>2+</sup> ions. The turn-on fluorescence of <strong>HBQ</strong> shows high sensitivity, with detection (LOD) and quantification (LOQ) limits extending to sub-micron concentrations. The sensor’s reliability and applicability were further validated using real samples, with a recovery rate of approximately 100 ± 2 %.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125853"},"PeriodicalIF":4.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377522","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 : 2025-02-05DOI: 10.1016/j.saa.2025.125866
Tianhong Pan , Zhengtao Xi , Jiaqiang Tian , Qiong Wu , Xiaofeng Yu , Shan Chen
Near-infrared spectroscopy (NIRS) is a widely used non-destructive detection method known for its efficiency and environmental friendliness. However, the complex and high-dimensional nature of NIRS data presents challenges in accurately correlating spectral information with specific chemical compositions. In this study, an improved ResNet-18 model integrated with multi-task learning to estimate multiple chemical contents from full-dimensional NIRS data is proposed. The present model has been optimized by reducing the number of channels while maintaining the network’s depth to prevent overfitting. The designed model was used to predict four chemical compositions in tobacco, demonstrating superior performance compared with traditional machine learning algorithms. The experimental results indicate that the modified ResNet-18 model offers excellent generalization and predictive accuracy.
{"title":"Residual networks using multi-task learning algorithm for near-infrared spectroscopy: A case study","authors":"Tianhong Pan , Zhengtao Xi , Jiaqiang Tian , Qiong Wu , Xiaofeng Yu , Shan Chen","doi":"10.1016/j.saa.2025.125866","DOIUrl":"10.1016/j.saa.2025.125866","url":null,"abstract":"<div><div>Near-infrared spectroscopy (NIRS) is a widely used non-destructive detection method known for its efficiency and environmental friendliness. However, the complex and high-dimensional nature of NIRS data presents challenges in accurately correlating spectral information with specific chemical compositions. In this study, an improved ResNet-18 model integrated with multi-task learning to estimate multiple chemical contents from full-dimensional NIRS data is proposed. The present model has been optimized by reducing the number of channels while maintaining the network’s depth to prevent overfitting. The designed model was used to predict four chemical compositions in tobacco, demonstrating superior performance compared with traditional machine learning algorithms. The experimental results indicate that the modified ResNet-18 model offers excellent generalization and predictive accuracy.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125866"},"PeriodicalIF":4.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143378706","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 : 2025-02-05DOI: 10.1016/j.saa.2025.125865
Anisha Mondal, Vadivelu Manivannan
A fluorogenic and chromogenic probe (L1) bearing pyrenyl and naphthyl group was synthesized using 4-(naphthalen-1-yl) thiosemicarbazide and pyrene-1-carboxaldehyde. Sensor (L1) exhibited significant Aggregation Induce Emission (AIE) property in 7:3 water-EtOH mixture and the aggregate exhibited a yellowish-green fluorescence upon excitation with 380 nm light. Upon adding Pd2+ ion, colourless EtOH/aqueous HEPES buffer (3:7, v/v) solution of L1 showed a sharp change to bright yellow as well as fluorescence turn off response. Probe displayed high selectivity, sensitivity, rapid response time (50 s) and good pH tolerance range (5–8). Sensing was reversed in presence of triphenylphosphine. The detection limit of Pd2+ was 41 nM (7.2 ppb) which was lower than the WHO recommended value. Mass spectrum and Job’s plot revealed 1:1 binding ratio. Both FESEM and DLS studies manifested the decrease of particle size of L1 upon interaction with Pd2+ ion. 1H NMR titration data were consistent with binding of Pd2+ to nitrogen atom of (CHN) group and IR spectra revealed coordination by sulphur of carbothioamide group. DFT/TDDFT calculations performed on L1 and [Pd(L1)(NO3)2] supported the experimental results very well. Probe L1 was also found to be suitable for the recognition of Pd2+ in real water and pharmaceutical drug samples. Paper strips for on-spot analysis and testing and a symmetric 2D sensor device were also constructed.
{"title":"Aggregation induced emission active pyrene scaffold for real-time chromogenic and fluorogenic selective detection of Pd2+ ion and device fabrication","authors":"Anisha Mondal, Vadivelu Manivannan","doi":"10.1016/j.saa.2025.125865","DOIUrl":"10.1016/j.saa.2025.125865","url":null,"abstract":"<div><div>A fluorogenic and chromogenic probe (<strong>L<sub>1</sub></strong>) bearing pyrenyl and naphthyl group was synthesized using 4-(naphthalen-1-yl) thiosemicarbazide and pyrene-1-carboxaldehyde. Sensor (<strong>L<sub>1</sub></strong>) exhibited significant Aggregation Induce Emission (AIE) property in 7:3 water-EtOH mixture and the aggregate exhibited a yellowish-green fluorescence upon excitation with 380 nm light. Upon adding Pd<sup>2+</sup> ion, colourless EtOH<strong>/</strong>aqueous HEPES buffer (3:7, <em>v/v</em>) solution of <strong>L<sub>1</sub></strong> showed a sharp change to bright yellow as well as fluorescence <em>turn off</em> response. Probe displayed high selectivity, sensitivity, rapid response time (50 s) and good pH tolerance range (5–8). Sensing was reversed in presence of triphenylphosphine. The detection limit of Pd<sup>2+</sup> was 41 nM (7.2 ppb) which was lower than the WHO recommended value. Mass spectrum and Job’s plot revealed 1:1 binding ratio. Both FESEM and DLS studies manifested the decrease of particle size of <strong>L</strong><sub><strong>1</strong></sub> upon interaction with Pd<sup>2+</sup> ion. <sup>1</sup>H NMR titration data were consistent with binding of Pd<sup>2+</sup> to nitrogen atom of (<img>CH<img>N<img>) group and IR spectra revealed coordination by sulphur of carbothioamide group. DFT/TDDFT calculations performed on <strong>L<sub>1</sub></strong> and [Pd(<strong>L<sub>1</sub></strong>)(NO<sub>3</sub>)<sub>2</sub>] supported the experimental results very well. Probe <strong>L<sub>1</sub></strong> was also found to be suitable for the recognition of Pd<sup>2+</sup> in real water and pharmaceutical drug samples. Paper strips for on-spot analysis and testing and a symmetric 2D sensor device were also constructed.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125865"},"PeriodicalIF":4.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377467","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}
Carborane has been widely studied for its excellent tumor-targeting and other properties, but its poor water solubility and inability to visualize the treatment limit the application of carborane. Therefore, in this paper, two different indol-nido-carbrane potassium salt-crown ether-sodium alginate polymers were obtained by designing an indole dye with good fluorescence performance, combining it with nido-carbrane potassium salt, and then loading it into sodium alginate and different crown ethers. Among them, the polymer (INC-2) formed by loading dipropenone-18-crown-6 and sodium alginate is considered to be the most promising anti-tumor drug with good fluorescence properties. The optical properties test showed that INC-2 had good fluorescence properties. The results of atomic force microscopy (AFM) and transmission electron microscopy (TEM) manifested that INC-2 was a smooth and uniform sphere, which was conducive to absorption in vivo. Through the cell proliferation toxicity test (CCK8), it was found that when the concentration was 300 μg/mL, the highest inhibition rates of INC-2 on HCT-116, HeLa and L02 were 53.43 %, 61.19 % and 17.06 %, respectively, demonstrating that the polymer had significant anti-tumor activity and low cytotoxicity. In addition, INC-2 was applied to cell imaging, which could enter and be well absorbed by HCT-116 and HeLa cells. Further in vivo imaging experiments showed that INC-2 could be well targeted to the gastrointestinal tract of mice. In summary, this design not only solves the problem of poor water solubility of carborane, improves its bioavailability, but also provides excellent visual fluorescence targeting effect.
{"title":"Multi-component driven fluorescence composite nanospheres coating strategy: Spectral properties, release, tumor imaging and bioactivity evaluation in a simulated gastrointestinal microenvironment","authors":"Mengtong Zhang, Tiantian Chai, Shuo Wang, Jiankang Feng, Xiangyi Xiong, Yangchen zeng, Qiuyan Quan, Honglei Luo, Miaomiao Xue, Guofan Jin","doi":"10.1016/j.saa.2025.125858","DOIUrl":"10.1016/j.saa.2025.125858","url":null,"abstract":"<div><div>Carborane has been widely studied for its excellent tumor-targeting and other properties, but its poor water solubility and inability to visualize the treatment limit the application of carborane. Therefore, in this paper, two different indol-<em>nido-</em>carbrane potassium salt-crown ether-sodium alginate polymers were obtained by designing an indole dye with good fluorescence performance, combining it with <em>nido-</em>carbrane potassium salt, and then loading it into sodium alginate and different crown ethers. Among them, the polymer (INC-2) formed by loading dipropenone-18-crown-6 and sodium alginate is considered to be the most promising anti-tumor drug with good fluorescence properties. The optical properties test showed that INC-2 had good fluorescence properties. The results of atomic force microscopy (AFM) and transmission electron microscopy (TEM) manifested that INC-2 was a smooth and uniform sphere, which was conducive to absorption in vivo. Through the cell proliferation toxicity test (CCK8), it was found that when the concentration was 300 μg/mL, the highest inhibition rates of INC-2 on HCT-116, HeLa and L02 were 53.43 %, 61.19 % and 17.06 %, respectively, demonstrating that the polymer had significant anti-tumor activity and low cytotoxicity. In addition, INC-2 was applied to cell imaging, which could enter and be well absorbed by HCT-116 and HeLa cells. Further in vivo imaging experiments showed that INC-2 could be well targeted to the gastrointestinal tract of mice. In summary, this design not only solves the problem of poor water solubility of carborane, improves its bioavailability, but also provides excellent visual fluorescence targeting effect.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125858"},"PeriodicalIF":4.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143378794","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 : 2025-02-05DOI: 10.1016/j.saa.2025.125862
Siqi Chen , Ruyan Xie , Miaomiao Tian , Rui Yan , Zizhun Wang , Ruifeng Xie , Fang Chai
Heavy metal pollution is life-threatening, the detection of heavy metals is crucial to human health and environment. In this work, AIE featured LA-stabilized gold nanoclusters (NL-AuNCs) were designed and fabricated by modulating precursors in various reaction conditions, and utilized as an efficient fluorescent sensor for portable detecting Ag+ with high sensitivity and selectivity. The NL-AuNCs exhibited intense red fluorescence at 625 nm via the secondary reducing agent N-acetyl-L-cysteine (NAC), achieving a quantum yield (QY) of 15.7 %. Notably, the introduction of Ag+ enhanced the red fluorescence intensity of NL-AuNCs on account of the aggregation-induced emission (AIE) process, rendering NL-AuNCs uniquely capable of detecting Ag+ with the ultralow detection limit of 1.3 nM within a wide concentration range of 0.002–200 μM. Furthermore, the handheld intelligent sensing strategy was constructed by integrating the smartphone App, which enabled swift portable monitoring and convenient readout by visual assessment of color evolution. The acceptable recoveries of 94.6 % to 114.9 % were attained from testing real water, indicating the excellent environmental tolerance of NL-AuNCs, which allowed the possibility for practical in-situ detection.
{"title":"The controllable fabrication of AIE gold nanoclusters and utilizing as portable ultrasensitive detection sensor for silver ions via smartphone","authors":"Siqi Chen , Ruyan Xie , Miaomiao Tian , Rui Yan , Zizhun Wang , Ruifeng Xie , Fang Chai","doi":"10.1016/j.saa.2025.125862","DOIUrl":"10.1016/j.saa.2025.125862","url":null,"abstract":"<div><div>Heavy metal pollution is life-threatening, the detection of heavy metals is crucial to human health and environment. In this work, AIE featured LA-stabilized gold nanoclusters (NL-AuNCs) were designed and fabricated by modulating precursors in various reaction conditions, and utilized as an efficient fluorescent sensor for portable detecting Ag<sup>+</sup> with high sensitivity and selectivity. The NL-AuNCs exhibited intense red fluorescence at 625 nm via the secondary reducing agent N-acetyl-L-cysteine (NAC), achieving a quantum yield (QY) of 15.7 %. Notably, the introduction of Ag<sup>+</sup> enhanced the red fluorescence intensity of NL-AuNCs on account of the aggregation-induced emission (AIE) process, rendering NL-AuNCs uniquely capable of detecting Ag<sup>+</sup> with the ultralow detection limit of 1.3 nM within a wide concentration range of 0.002–200 μM. Furthermore, the handheld intelligent sensing strategy was constructed by integrating the smartphone App, which enabled swift portable monitoring and convenient readout by visual assessment of color evolution. The acceptable recoveries of 94.6 % to 114.9 % were attained from testing real water, indicating the excellent environmental tolerance of NL-AuNCs, which allowed the possibility for practical in-situ detection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"332 ","pages":"Article 125862"},"PeriodicalIF":4.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143349445","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 : 2025-02-04DOI: 10.1016/j.saa.2025.125855
Haichao Ye , Liqin Liu , Dagang Shen , Chang Song , Li Li , Huanhuan Wang
Hydrogen peroxide (H2O2) and silver ions (Ag+) are of considerable interest due to their critical roles in chemical and biological processes and their potential environmental and health risks. In this study, a novel dual-response ratiometric fluorescent probe (FBHP), based on an internal charge transfer (ICT) mechanism, was designed and synthesized for the real-time dual detection of H2O2 and Ag+. The probe utilizes triphenylamine as a luminescent platform, while azacrown [N, S, O] groups and phenylboronic pinacol ester groups serve as recognition sites for Ag+ and H2O2, respectively. Experimental results demonstrate that FBHP exhibits high sensitivity and excellent selectivity for H2O2 and Ag+, achieving detection limits of 0.261 μM for H2O2 and 0.021 μM for Ag+. During sequential real-time detection of H2O2 and Ag+, the probe undergoes distinct three-channel fluorescence color changes, with fluorescence colors transitioning sequentially from red to blue and then to yellow. It also features a large Stokes shift of 194 nm and functions efficiently across a broad pH range (4 to 9). In conclusion, the real-time sequential dual-responsive ratiometric fluorescent probe FBHP offers significant advantages for the detection of H2O2 and Ag+, making it highly suitable for applications in environmental monitoring and biomedical research. This probe represents an efficient and reliable tool for analyzing and detecting H2O2 and Ag+ in various fields. Future work may focus on further structural modifications to enhance its detection performance and broaden its application scope.
{"title":"Development of a dual-responsive ratiometric fluorescent probe for real-time sequential detection of H2O2 and Ag+","authors":"Haichao Ye , Liqin Liu , Dagang Shen , Chang Song , Li Li , Huanhuan Wang","doi":"10.1016/j.saa.2025.125855","DOIUrl":"10.1016/j.saa.2025.125855","url":null,"abstract":"<div><div>Hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) and silver ions (Ag<sup>+</sup>) are of considerable interest due to their critical roles in chemical and biological processes and their potential environmental and health risks. In this study, a novel dual-response ratiometric fluorescent probe (FBHP), based on an internal charge transfer (ICT) mechanism, was designed and synthesized for the real-time dual detection of H<sub>2</sub>O<sub>2</sub> and Ag<sup>+</sup>. The probe utilizes triphenylamine as a luminescent platform, while azacrown [N, S, O] groups and phenylboronic pinacol ester groups serve as recognition sites for Ag<sup>+</sup> and H<sub>2</sub>O<sub>2</sub>, respectively. Experimental results demonstrate that FBHP exhibits high sensitivity and excellent selectivity for H<sub>2</sub>O<sub>2</sub> and Ag<sup>+</sup>, achieving detection limits of 0.261 μM for H<sub>2</sub>O<sub>2</sub> and 0.021 μM for Ag<sup>+</sup>. During sequential real-time detection of H<sub>2</sub>O<sub>2</sub> and Ag<sup>+</sup>, the probe undergoes distinct three-channel fluorescence color changes, with fluorescence colors transitioning sequentially from red to blue and then to yellow. It also features a large Stokes shift of 194 nm and functions efficiently across a broad pH range (4 to 9). In conclusion, the real-time sequential dual-responsive ratiometric fluorescent probe FBHP offers significant advantages for the detection of H<sub>2</sub>O<sub>2</sub> and Ag<sup>+</sup>, making it highly suitable for applications in environmental monitoring and biomedical research. This probe represents an efficient and reliable tool for analyzing and detecting H<sub>2</sub>O<sub>2</sub> and Ag<sup>+</sup> in various fields. Future work may focus on further structural modifications to enhance its detection performance and broaden its application scope.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125855"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387530","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}
For the first time, this work reports a colorimetric sensing platform based on MIPs for the selective determination of amino acids, with a particular focus on proline. Proline is an essential amino acid and a biomarker for many physiological states; hence, its accurate estimation is highly relevant in food quality testing and clinical diagnostics. First, precipitation polymerization was carried out to synthesize the proline-selective polymers. This polymer was then used as the recognition element in constructing a proline colorimetric sensor. In an attempt to achieve maximum sensitivity, improvements in the performance of the developed sensor were attained through systematic variations in pH, temperature, and extraction time. In this sensor, the chromogenic reagent employed was ninhydrin. This reagent undergoes a specific color change in the presence of proline, which using the colorimetric analysis via RGB factor measurements can be related to the analyte concentration. This sensor demonstrates a wide linear range of 0.5 to 700 µM for proline concentrations, with a low detection limit of 0.07 µM indicating its potential for practical applications. This platform was successfully employed to measure proline in plant samples. Moreover, the sensor exhibits excellent selectivity against other amino acids, affirming its applicability in complex real samples.
{"title":"Ultra-selective colorimetric sensor based on molecularly imprinted polymer for proline detection in food samples","authors":"Maedeh Akhoundian, Motahareh Khaki, Taher Alizadeh","doi":"10.1016/j.saa.2025.125860","DOIUrl":"10.1016/j.saa.2025.125860","url":null,"abstract":"<div><div>For the first time, this work reports a colorimetric sensing platform based on MIPs for the selective determination of amino acids, with a particular focus on proline. Proline is an essential amino acid and a biomarker for many physiological states; hence, its accurate estimation is highly relevant in food quality testing and clinical diagnostics. First, precipitation polymerization was carried out to synthesize the proline-selective polymers. This polymer was then used as the recognition element in constructing a proline colorimetric sensor. In an attempt to achieve maximum sensitivity, improvements in the performance of the developed sensor were attained through systematic variations in pH, temperature, and extraction time. In this sensor, the chromogenic reagent employed was ninhydrin. This reagent undergoes a specific color change in the presence of proline, which using the colorimetric analysis via RGB factor measurements can be related to the analyte concentration. This sensor demonstrates a wide linear range of 0.5 to 700 µM for proline concentrations, with a low detection limit of 0.07 µM indicating its potential for practical applications. This platform was successfully employed to measure proline in plant samples. Moreover, the sensor exhibits excellent selectivity against other amino acids, affirming its applicability in complex real samples.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"332 ","pages":"Article 125860"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143314892","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 : 2025-02-04DOI: 10.1016/j.saa.2025.125857
Yasmin Lima Brasil, J.P. Cruz-Tirado, Douglas Fernandes Barbin
The plastics industry has been focusing on the substitution of natural raw materials into biodegradable plastics. Cassava starch-based (CS) films, incorporated with cellulose (CL) and oregano essential oil (OEO) are edible, biocompatible, odorless, tasteless, transparent and colorless. However, the study of the properties and characterization of these bioplastics requires extensive scientific and technical knowledge. In this context, the vibrational techniques in the NIR region stands out as one of the most promising due to its effective interaction with the chemical compounds present in polymer matrices. This work aims to compare the performance of near-infrared hyperspectral imaging (NIR-HSI) and near-infrared spectroscopy (NIRS), in combination with machine learning, to estimate the percentage and distribution of oregano essential oil on the surface of cassava starch-based bioplastics. The films structured with OEO exhibited higher relative humidity (RH) values than films without OEO, and film thickness was uniform across all formulations. Lightness values indicate that films with OEO and CL are darker, thus the opacity of the films increased with the addition the OEO. Partial Least Squares Regression (PLSR) and Support Vector Machine Regression (SVMR) were used to predict film composition, and Partial Least Squares-Discriminant Analysis (PLSDA) and Support Vector Machine Classification (SVMDA) were used for classification models. It was demonstrated that the SVM provides the best results for prediction and classification. NIR-HSI was successfully used to predict the amount of OEO on the surface of the films. However, for classification of film based on its composition, NIRS is a promising alternative as screening technique, as both NIR-HSI and NIRS can identify patterns responsible for the variations in the biodegradable polymers studied.
{"title":"Analysis of biodegradable films made from cassava starch and oregano essential oil using hyperspectral imaging and portable NIR spectroscopy","authors":"Yasmin Lima Brasil, J.P. Cruz-Tirado, Douglas Fernandes Barbin","doi":"10.1016/j.saa.2025.125857","DOIUrl":"10.1016/j.saa.2025.125857","url":null,"abstract":"<div><div>The plastics industry has been focusing on the substitution of natural raw materials into biodegradable plastics. Cassava starch-based (CS) films, incorporated with cellulose (CL) and oregano essential oil (OEO) are edible, biocompatible, odorless, tasteless, transparent and colorless. However, the study of the properties and characterization of these bioplastics requires extensive scientific and technical knowledge. In this context, the vibrational techniques in the NIR region stands out as one of the most promising due to its effective interaction with the chemical compounds present in polymer matrices. This work aims to compare the performance of near-infrared hyperspectral imaging (NIR-HSI) and near-infrared spectroscopy (NIRS), in combination with machine learning, to estimate the percentage and distribution of oregano essential oil on the surface of cassava starch-based bioplastics. The films structured with OEO exhibited higher relative humidity (RH) values than films without OEO, and film thickness was uniform across all formulations. Lightness values indicate that films with OEO and CL are darker, thus the opacity of the films increased with the addition the OEO. Partial Least Squares Regression (PLSR) and Support Vector Machine Regression (SVMR) were used to predict film composition, and Partial Least Squares-Discriminant Analysis (PLSDA) and Support Vector Machine Classification (SVMDA) were used for classification models. It was demonstrated that the SVM provides the best results for prediction and classification. NIR-HSI was successfully used to predict the amount of OEO on the surface of the films. However, for classification of film based on its composition, NIRS is a promising alternative as screening technique, as both NIR-HSI and NIRS can identify patterns responsible for the variations in the biodegradable polymers studied.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"332 ","pages":"Article 125857"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143350392","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 : 2025-02-04DOI: 10.1016/j.saa.2025.125864
Allah Ditta , Rui Zhang , Haq Nawaz , Muhammad Irfan Majeed , Shengjie He , Zijie Zhuang , Stephan Rütten , Aleena Shahzadi , Sonia Yaseen , Fabian Kiessling , Jingtian Hu , Twan Lammers , Roger M. Pallares
Typhoid fever is a highly contagious tropical disease that requires early diagnosis to avoid rapid spread among communities and long-lasting effects on patients. Standard diagnostic protocols rely on microbial cultures and agglutination assays, which have inherent limitations, including low sensitivity, slow clinical results, and the need for often unavailable reagents and equipment in the regions of the outbreak. Label-free surface-enhanced Raman spectroscopy (SERS) is a promising chemical identification technology that can be performed in liquid samples. In this clinical study, we demonstrate the use of label-free SERS based on gold nanoparticles to diagnose and stage typhoid fever through liquid biopsy analysis of 30 patient serum samples and an unsupervised algorithm. Our method can discriminate between healthy and typhoid fever patient samples, as well as identify whether the disease is in an early or consolidated stage. Using only 15 spectra from each patient sample, label-free SERS correctly diagnosed and staged all tested samples (with a true positive rate of 1.00 and a clustering silhouette score of 0.6) as demonstrated by a cross-validation approach. Taken together, our method opens up new avenues for the accurate, rapid, and inexpensive diagnosis and staging of tropical diseases based on liquid biopsy samples.
{"title":"An exploratory clinical study of the diagnosis and staging of typhoid fever using label-free surface-enhanced Raman spectroscopy liquid biopsy","authors":"Allah Ditta , Rui Zhang , Haq Nawaz , Muhammad Irfan Majeed , Shengjie He , Zijie Zhuang , Stephan Rütten , Aleena Shahzadi , Sonia Yaseen , Fabian Kiessling , Jingtian Hu , Twan Lammers , Roger M. Pallares","doi":"10.1016/j.saa.2025.125864","DOIUrl":"10.1016/j.saa.2025.125864","url":null,"abstract":"<div><div>Typhoid fever is a highly contagious tropical disease that requires early diagnosis to avoid rapid spread among communities and long-lasting effects on patients. Standard diagnostic protocols rely on microbial cultures and agglutination assays, which have inherent limitations, including low sensitivity, slow clinical results, and the need for often unavailable reagents and equipment in the regions of the outbreak. Label-free surface-enhanced Raman spectroscopy (SERS) is a promising chemical identification technology that can be performed in liquid samples. In this clinical study, we demonstrate the use of label-free SERS based on gold nanoparticles to diagnose and stage typhoid fever through liquid biopsy analysis of 30 patient serum samples and an unsupervised algorithm. Our method can discriminate between healthy and typhoid fever patient samples, as well as identify whether the disease is in an early or consolidated stage. Using only 15 spectra from each patient sample, label-free SERS correctly diagnosed and staged all tested samples (with a true positive rate of 1.00 and a clustering silhouette score of 0.6) as demonstrated by a cross-validation approach. Taken together, our method opens up new avenues for the accurate, rapid, and inexpensive diagnosis and staging of tropical diseases based on liquid biopsy samples.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125864"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143378705","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号