Pub Date : 2025-04-11DOI: 10.1016/j.saa.2025.126221
Patitapaban Mohanty , Pragyan P. Dash , Swagatika Mishra , Rubi Behura , P. Behera , Monalisa Mishra , Harekrushna Sahoo , Suban K. Sahoo , Bigyan R. Jali
Sensitive and reliable fluorescence chemosensors for the monitoring of Hg2+ levels are very important for the protection of environment and living systems. Herein, a simple thiourea-based irreversible fluorescence and colorimetric chemosensor L has been devised and characterised by various spectral analysis. Probe L selectively detects Hg2+ ion due to the binding site-signalling strategy, where the pyridine ring serves as the fluorophore unit and the thiourea moiety serves as the coordinating site. The incorporation of Hg2+ ions to a DMSO solution of L shows substantial alterations in the UV–Vis spectrum and fluorescence spectra. This alteration in absorption as well as fluorescence profile refers to the increase in the intra-molecular charge transfer (ICT) and chelation-induced enhanced fluorescence (CHEF) of L-Hg2+ complex. For the Hg2+ ion, the detection limit is reached up to 2.5 × 10−8 M, which is calculated from the IUPAC formula CDL = 3σ/slope. The Job’s plot reveals a 1:1 binding stoichiometry between L and Hg2+. Applying Benesi-Hildebrand equation, the binding constant for the L-Hg2+ complex was estimated as 7.54 × 106 M−1. To validate the mechanism involved in the formation of L-Hg2+ complex, the DFT and TD-DFT calculations were performed in the gas phase. L has been used well to identify Hg2+ ions in soil samples over a wide pH range. The receptor L was also applied for cell imaging study.
{"title":"Thiourea-based novel fluorescence chemosensor for selective detection of mercuric ion and its application in bio-imaging","authors":"Patitapaban Mohanty , Pragyan P. Dash , Swagatika Mishra , Rubi Behura , P. Behera , Monalisa Mishra , Harekrushna Sahoo , Suban K. Sahoo , Bigyan R. Jali","doi":"10.1016/j.saa.2025.126221","DOIUrl":"10.1016/j.saa.2025.126221","url":null,"abstract":"<div><div>Sensitive and reliable fluorescence chemosensors for the monitoring of Hg<sup>2+</sup> levels are very important for the protection of environment and living systems. Herein, a simple thiourea-based irreversible fluorescence and colorimetric chemosensor <strong>L</strong> has been devised and characterised by various spectral analysis. Probe <strong>L</strong> selectively detects Hg<sup>2+</sup> ion due to the binding site-signalling strategy, where the pyridine ring serves as the fluorophore unit and the thiourea moiety serves as the coordinating site. The incorporation of Hg<sup>2+</sup> ions to a DMSO solution of <strong>L</strong> shows substantial alterations in the UV–Vis spectrum and fluorescence spectra. This alteration in absorption as well as fluorescence profile refers to the increase in the intra-molecular charge transfer (ICT) and chelation-induced enhanced fluorescence (CHEF) of <strong>L</strong>-Hg<sup>2+</sup> complex. For the Hg<sup>2+</sup> ion, the detection limit is reached up to 2.5 × 10<sup>−8</sup> M, which is calculated from the IUPAC formula C<sub>DL</sub> = 3σ/slope. The Job’s plot reveals a 1:1 binding stoichiometry between <strong>L</strong> and Hg<sup>2+</sup>. Applying Benesi-Hildebrand equation, the binding constant for the <strong>L</strong>-Hg<sup>2+</sup> complex was estimated as 7.54 × 10<sup>6</sup> M<sup>−1</sup>. To validate the mechanism involved in the formation of <strong>L</strong>-Hg<sup>2+</sup> complex, the DFT and TD-DFT calculations were performed in the gas phase. <strong>L</strong> has been used well to identify Hg<sup>2+</sup> ions in soil samples over a wide pH range. The receptor <strong>L</strong> was also applied for cell imaging study.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126221"},"PeriodicalIF":4.3,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848541","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 : 2025-04-10DOI: 10.1016/j.saa.2025.126180
Aoran Kan , Yingmei Cao , Qiunan She , Yicong Zhou , Yingming Tan , Jie Yang , Jinwu Yan , Zhenjiang Liu , Chuanxiang Liu
The creation of a singular fluorescent probe for the detection of various analytes is crucial for comprehending the interactions among analytes in living cells. This study presents a novel multifunctional fluorescent probe, designated Lyso-Nap-Py, which utilizes distinctive intramolecular NH…NH2 hydrogen bonding for the simultaneous detection of hypochlorite and cyanides within living cells. This probe demonstrates the ability to detect cyanides and hypochlorite, offering advantages including high selectivity, fluorescence turn-off at 638 nm, a low limit of detection, and rapid response times. The Lyso-Nap-Py-immobilized test papers demonstrated notable reversible colorimetric changes observable to the naked eye in response to fluctuations in environmental acidity and basicity, showcasing over four cycles of reversibility. The interactions of Lyso-Nap-Py with cyanides and HClO lead to alterations in emissions within the red channels, yielding specific signal responses to various analytes present in cellular lysosomes. Significantly, through the utilization of this singular probe, we accomplished the imaging of exogenous cyanides and hypochlorite, in addition to endogenous hypochlorite, within living cells and zebrafish. Furthermore, the advantageous features of probes that utilize intramolecular NH…NH2 hydrogen bonding demonstrate considerable promise for their use in cellular imaging within lysosomes.
{"title":"A lysosome-targetable multifunctional fluorescent probe based on intramolecular NH…NH2 hydrogen bonding for detection of hypochlorite and cyanides","authors":"Aoran Kan , Yingmei Cao , Qiunan She , Yicong Zhou , Yingming Tan , Jie Yang , Jinwu Yan , Zhenjiang Liu , Chuanxiang Liu","doi":"10.1016/j.saa.2025.126180","DOIUrl":"10.1016/j.saa.2025.126180","url":null,"abstract":"<div><div>The creation of a singular fluorescent probe for the detection of various analytes is crucial for comprehending the interactions among analytes in living cells. This study presents a novel multifunctional fluorescent probe, designated <strong>Lyso-Nap-Py</strong>, which utilizes distinctive intramolecular NH<sup>…</sup>NH<sub>2</sub> hydrogen bonding for the simultaneous detection of hypochlorite and cyanides within living cells. This probe demonstrates the ability to detect cyanides and hypochlorite, offering advantages including high selectivity, fluorescence turn-off at 638 nm, a low limit of detection, and rapid response times. The <strong>Lyso-Nap-Py</strong>-immobilized test papers demonstrated notable reversible colorimetric changes observable to the naked eye in response to fluctuations in environmental acidity and basicity, showcasing over four cycles of reversibility. The interactions of <strong>Lyso-Nap-Py</strong> with cyanides and HClO lead to alterations in emissions within the red channels, yielding specific signal responses to various analytes present in cellular lysosomes. Significantly, through the utilization of this singular probe, we accomplished the imaging of exogenous cyanides and hypochlorite, in addition to endogenous hypochlorite, within living cells and zebrafish. Furthermore, the advantageous features of probes that utilize intramolecular NH<sup>…</sup>NH<sub>2</sub> hydrogen bonding demonstrate considerable promise for their use in cellular imaging within lysosomes.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126180"},"PeriodicalIF":4.3,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824300","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}
Luminescence imaging in the second near-infrared (NIR-II) window (1000–1700 nm) has attracted extensive attention in recent years owing to its superior tissue penetration ability and weak spontaneous fluorescence effects in biological tissues. However, an important bottleneck restricting the development of NIR-II luminescence imaging technology is the lack of nanoprobes with suitable morphology, particle size and high luminescence intensity. In this work, NIR-II emitted LaF3:Er3+ nanoparticles (NPs) were synthesized by a simple chemical precipitation method, where the size and morphology of LaF3:Er3+ NPs were precisely controlled through the regulation of reaction conditions. The NIR-II luminescence of Er3+ was effectively enhanced for 8.4 times by Zr4+ doping. The results provides useful reference for the research of NIR-II luminescent imaging nanoprobes.
{"title":"Morphology evolution and NIR-II luminescence enhancement in LaF3:Er3+ nanoparticles","authors":"Puyan Hao, Tingting Li, Jiahui Ren, Rui Zhu, Mengzhen Jia, Yu Dong, Mandong Zhai, Xinyu Song, Xiaoqi Zhao","doi":"10.1016/j.saa.2025.126198","DOIUrl":"10.1016/j.saa.2025.126198","url":null,"abstract":"<div><div>Luminescence imaging in the second near-infrared (NIR-II) window (1000–1700 nm) has attracted extensive attention in recent years owing to its superior tissue penetration ability and weak spontaneous fluorescence effects in biological tissues. However, an important bottleneck restricting the development of NIR-II luminescence imaging technology is the lack of nanoprobes with suitable morphology, particle size and high luminescence intensity. In this work, NIR-II emitted LaF<sub>3</sub>:Er<sup>3+</sup> nanoparticles (NPs) were synthesized by a simple chemical precipitation method, where the size and morphology of LaF<sub>3</sub>:Er<sup>3+</sup> NPs were precisely controlled through the regulation of reaction conditions. The NIR-II luminescence of Er<sup>3+</sup> was effectively enhanced for 8.4 times by Zr<sup>4+</sup> doping. The results provides useful reference for the research of NIR-II luminescent imaging nanoprobes.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126198"},"PeriodicalIF":4.3,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820745","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 : 2025-04-10DOI: 10.1016/j.saa.2025.126115
Zihao Qi , Zhigang Li , Peng Shan , Qiaoyun Wang , Weishang Sun
Alzheimer’s is a disease (AD) that affects 10 % of individuals aged ≥ 65, is the most prevalent neurodegenerative disorder. We propose a diagnostic framework integrating plasma attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy with machine learning for AD screening. Four classifiers (SVM, Logistic Regression, XGBoost, LDA) were optimized using a modified Sparrow Search Algorithm (GSSA), benchmarked against its standard version (SSA) and Bayesian methods. GSSA-optimized classifiers demonstrated superior performance, with GSSA-XGBoost achieving peak metrics: 88.51 % accuracy (+2.30 % vs SSA-XGBoost), 95.35 % sensitivity, and 81.82 % specificity. Comparative test-set results revealed consistent improvements: SSA-optimized models attained 83.91 % (SVM), 77.01 % (Logistic), 86.21 % (XGBoost), and 79.31 % (LDA) accuracy, and Bayesian counterparts achieved 85.06 %, 80.46 %, 85.06 %, and 79.31 %,while GSSA-optimized models achieved 86.21 %,80.46 %,88.51 %,80.46 %,respectively. Moreover, GSSA further enhanced sensitivities to 97.67 % (SVM/LDA) and specificities to 81.82 % (XGBoost), outperforming both SSA and Bayesian approaches. This ATR-FTIR/GSSA-machine learning synergy shows significant potential as a minimally invasive AD screening tool, with XGBoost delivering optimal diagnostic balance. Our methodology advances spectroscopic biomarker discovery while demonstrating algorithmic optimization efficacy.
{"title":"SSA-classifier based screening study for Alzheimer’s disease","authors":"Zihao Qi , Zhigang Li , Peng Shan , Qiaoyun Wang , Weishang Sun","doi":"10.1016/j.saa.2025.126115","DOIUrl":"10.1016/j.saa.2025.126115","url":null,"abstract":"<div><div>Alzheimer’s is a disease (AD) that affects 10 % of individuals aged ≥ 65, is the most prevalent neurodegenerative disorder. We propose a diagnostic framework integrating plasma attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy with machine learning for AD screening. Four classifiers (SVM, Logistic Regression, XGBoost, LDA) were optimized using a modified Sparrow Search Algorithm (GSSA), benchmarked against its standard version (SSA) and Bayesian methods. GSSA-optimized classifiers demonstrated superior performance, with GSSA-XGBoost achieving peak metrics: 88.51 % accuracy (+2.30 % vs SSA-XGBoost), 95.35 % sensitivity, and 81.82 % specificity. Comparative test-set results revealed consistent improvements: SSA-optimized models attained 83.91 % (SVM), 77.01 % (Logistic), 86.21 % (XGBoost), and 79.31 % (LDA) accuracy, and Bayesian counterparts achieved 85.06 %, 80.46 %, 85.06 %, and 79.31 %,while GSSA-optimized models achieved 86.21 %,80.46 %,88.51 %,80.46 %,respectively. Moreover, GSSA further enhanced sensitivities to 97.67 % (SVM/LDA) and specificities to 81.82 % (XGBoost), outperforming both SSA and Bayesian approaches. This ATR-FTIR/GSSA-machine learning synergy shows significant potential as a minimally invasive AD screening tool, with XGBoost delivering optimal diagnostic balance. Our methodology advances spectroscopic biomarker discovery while demonstrating algorithmic optimization efficacy.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"339 ","pages":"Article 126115"},"PeriodicalIF":4.3,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143870147","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 : 2025-04-09DOI: 10.1016/j.saa.2025.126191
Gaoqiang Liang , Zhong Ren , Haibin Zhang
To achieve rapid, cost-efficient, convenient and accurate detection of five clinical serum biochemical indexes, namely glucose (GLU), triglycerides (TG), total cholesterol (TC), total protein (TP) and albumin (ALB), ultraviolet–visible-near infrared spectroscopy (UV–Vis-NIRS) technology combined with deep neural network (DNN) is firstly proposed in this study. The absorption spectra of 992 human serum are collected in 200–2500 nm. Different spectra preprocessing methods are studied and compared to eliminate interference, baseline offset, and highlight specificity information of biochemical indexes in the raw spectra. Moreover, the competitive adaptive reweighted sampling (CARS) algorithm is utilized to optimally select characteristic wavelengths related to biochemical indexes. A DNN, i.e., 1DCNN-LSTM model is established to quantitatively predict five biochemical indexes using stratified sampling with the training set and testing set divided in 7:3. Compared with the traditional machine learning (ML) and artificial neural network (ANN) algorithms, the results show that the quantitative prediction performances of 1DCNN-LSTM model are significant superior. Root mean square error of prediction (RMSEP) and determination coefficient (R2) of GLU, TG, TC, TP and ALB are 0.39 mmol/L, 0.36 mmol/L, 0.31 mmol/L, 1.26 g/L and 1.28 g/L, 0.97, 0.90, 0.93, 0.96 and 0.93, respectively. Finally, the advantage of UV–Vis-NIRS are verified by comparing with NIRS and UV–Vis alone. Results show that UV–Vis-NIRS combined with DNN can provide new idea and strong technical support in the clinical application of serum biochemical indexes detection.
{"title":"Quantitative detection of serum biochemical indexes via UV–Vis-NIRS combined with deep neural networks","authors":"Gaoqiang Liang , Zhong Ren , Haibin Zhang","doi":"10.1016/j.saa.2025.126191","DOIUrl":"10.1016/j.saa.2025.126191","url":null,"abstract":"<div><div>To achieve rapid, cost-efficient, convenient and accurate detection of five clinical serum biochemical indexes, namely glucose (GLU), triglycerides (TG), total cholesterol (TC), total protein (TP) and albumin (ALB), ultraviolet–visible-near infrared spectroscopy (UV–Vis-NIRS) technology combined with deep neural network (DNN) is firstly proposed in this study. The absorption spectra of 992 human serum are collected in 200–2500 nm. Different spectra preprocessing methods are studied and compared to eliminate interference, baseline offset, and highlight specificity information of biochemical indexes in the raw spectra. Moreover, the competitive adaptive reweighted sampling (CARS) algorithm is utilized to optimally select characteristic wavelengths related to biochemical indexes. A DNN, i.e., 1DCNN-LSTM model is established to quantitatively predict five biochemical indexes using stratified sampling with the training set and testing set divided in 7:3. Compared with the traditional machine learning (ML) and artificial neural network (ANN) algorithms, the results show that the quantitative prediction performances of 1DCNN-LSTM model are significant superior. Root mean square error of prediction (RMSEP) and determination coefficient (R<sup>2</sup>) of GLU, TG, TC, TP and ALB are 0.39 mmol/L, 0.36 mmol/L, 0.31 mmol/L, 1.26 g/L and 1.28 g/L, 0.97, 0.90, 0.93, 0.96 and 0.93, respectively. Finally, the advantage of UV–Vis-NIRS are verified by comparing with NIRS and UV–Vis alone. Results show that UV–Vis-NIRS combined with DNN can provide new idea and strong technical support in the clinical application of serum biochemical indexes detection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126191"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848540","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 : 2025-04-09DOI: 10.1016/j.saa.2025.126216
CongLi Mei , Jihong Deng , Jian Li , Hui Jiang
This study developed a convolutional neural network (CNN) model based on feature-level data fusion for quantitatively detecting aflatoxin B1 (AFB1) in peanuts. Using a portable near-infrared (NIR) spectrometer and a Raman spectrometer, NIR and Raman spectra were collected from peanut samples with varying levels of fungal contamination. The spectral data were then enhanced and preprocessed, and individual CNN models were constructed for each type of spectrum. Building on the single-spectrum models, data-level and feature-level fusion of the NIR and Raman spectra were performed, and corresponding CNN models were developed for the quantitative detection of AFB1 in peanuts. Experimental results demonstrated that the CNN models with data fusion significantly improved detection performance and generalization ability compared to single-spectrum CNN models, particularly those using feature-level fusion. The feature-level fusion CNN model yielded the best performance, with a root mean square error of prediction of 19.7787 μg·kg−1, a prediction correlation coefficient of 0.9836 for test set 1 (containing augmented spectra), and 0.9890 for test set 2 (containing only raw spectra), with a relative prediction deviation of 7.6506. Overall, this study demonstrated the superiority of data fusion and the feasibility of applying CNNs in spectral detection, providing a reference for quantitatively detecting mycotoxins.
{"title":"Intermediate data fusion improves the accuracy of near-infrared spectroscopy and Raman spectroscopy for the detection of aflatoxin B1 in peanuts","authors":"CongLi Mei , Jihong Deng , Jian Li , Hui Jiang","doi":"10.1016/j.saa.2025.126216","DOIUrl":"10.1016/j.saa.2025.126216","url":null,"abstract":"<div><div>This study developed a convolutional neural network (CNN) model based on feature-level data fusion for quantitatively detecting aflatoxin B1 (AFB1) in peanuts. Using a portable near-infrared (NIR) spectrometer and a Raman spectrometer, NIR and Raman spectra were collected from peanut samples with varying levels of fungal contamination. The spectral data were then enhanced and preprocessed, and individual CNN models were constructed for each type of spectrum. Building on the single-spectrum models, data-level and feature-level fusion of the NIR and Raman spectra were performed, and corresponding CNN models were developed for the quantitative detection of AFB1 in peanuts. Experimental results demonstrated that the CNN models with data fusion significantly improved detection performance and generalization ability compared to single-spectrum CNN models, particularly those using feature-level fusion. The feature-level fusion CNN model yielded the best performance, with a root mean square error of prediction of 19.7787 μg·kg<sup>−1</sup>, a prediction correlation coefficient of 0.9836 for test set 1 (containing augmented spectra), and 0.9890 for test set 2 (containing only raw spectra), with a relative prediction deviation of 7.6506. Overall, this study demonstrated the superiority of data fusion and the feasibility of applying CNNs in spectral detection, providing a reference for quantitatively detecting mycotoxins.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126216"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820579","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}
This study reports on the pioneering synthesis and application of monometallic lipoic acid (LA) stabilized gold nanoclusters (LA@AuNCs) and bimetallic gold-silver nanoclusters (LA@Au-AgNCs) fabricated via a novel microwave-assisted method. The synthesis process unveils a significant augmentation in the quantum yield of LA@AuAgNCs up to 7.9-fold compared to their monometallic counterparts (LA@Au NCs), showcasing the efficacy of the novel microwave-assisted fabrication methodology. The rapid synthesis facilitated by microwave heating not only ensures efficiency but also contributes to superior optical properties. Additionally, the strategic modulation of exogenous parameters, such as thermal conditions and ionic metal concentrations, was leveraged to meticulously engineer the nanocluster surface characteristics, facilitating the procurement of tunable photoluminescent emission spectra spanning from 650 to 800 nm. The applicability of the synthesized metallic nanoclusters has been rigorously evaluated, demonstrating their efficacy as a dual-functional therapeutic agent. Primarily, their antimicrobial properties are pronounced against both Gram-positive and Gram-negative bacterial strains, attributed to the ultrasmall dimensions of the synthesized nanoclusters. Also, these intrinsically fluorescent metallic nanoclusters were employed as advanced bioimaging probes for the precise labelling and visualization of bacterial cells.
{"title":"Lipoic acid assisted microwave based synthesis of Au-Ag nanoclusters with tunable fluorescence for antimicrobial and bioimaging applications","authors":"Deepika Sharma , Rohit Sharma , Pankaj Sharma , Nishima Wangoo , Rohit K. Sharma","doi":"10.1016/j.saa.2025.126212","DOIUrl":"10.1016/j.saa.2025.126212","url":null,"abstract":"<div><div>This study reports on the pioneering synthesis and application of monometallic lipoic acid (LA) stabilized gold nanoclusters (LA@AuNCs) and bimetallic gold-silver nanoclusters (LA@Au-AgNCs) fabricated via a novel microwave-assisted method. The synthesis process unveils a significant augmentation in the quantum yield of LA@AuAgNCs up to 7.9-fold compared to their monometallic counterparts (LA@Au NCs), showcasing the efficacy of the novel microwave-assisted fabrication methodology. The rapid synthesis facilitated by microwave heating not only ensures efficiency but also contributes to superior optical properties. Additionally, the strategic modulation of exogenous parameters, such as thermal conditions and ionic metal concentrations, was leveraged to meticulously engineer the nanocluster surface characteristics, facilitating the procurement of tunable photoluminescent emission spectra spanning from 650 to 800 nm. The applicability of the synthesized metallic nanoclusters has been rigorously evaluated, demonstrating their efficacy as a dual-functional therapeutic agent. Primarily, their antimicrobial properties are pronounced against both Gram-positive and Gram-negative bacterial strains, attributed to the ultrasmall dimensions of the synthesized nanoclusters. Also, these intrinsically fluorescent metallic nanoclusters were employed as advanced bioimaging probes for the precise labelling and visualization of bacterial cells.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126212"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824299","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 : 2025-04-09DOI: 10.1016/j.saa.2025.126194
Leire Coloma , Julene Aramendia , Jose Manuel Amigo , Iratxe Población , Fernando Alberquilla , Giulia Gorla , Jennifer Huidobro , Imanol Torre-Fdez , Gorka Arana , Juan Manuel Madariaga
One of the focuses of the research being developed on Mars (and consequently in samples from Mars) is the detection and study of organic compounds. Perseverance rover, currently analysing the Martian surface, is equipped with top-level instrumentation to detect mostly organic molecules. One of the techniques being used is Raman spectroscopy, due to its capability to analyse both inorganic and organic compounds simultaneously and its non-destructive and non-invasive properties. Unfortunately, it becomes cumbersome to determine the belonging of specific Raman bands in complex mixtures composed of an undetermined number of organic and inorganic molecules. Therefore, the study of this mixed information must be carried out with dedicated Chemometrics methods in order to understand the number of compounds present in a mixture (using Principal Component Analysis – PCA) and to obtain the pure spectra and the relative intensity of each compound (using spectral unmixing methods like Multivariate Curve Resolution – MCR). This manuscript presents an analysis of specific areas from the NWA 6148 Martian Nakhlite using Raman imaging, coupled with principal component analysis (PCA) and multivariate curve resolution (MCR), to determine the spatial distribution and spectral signatures of all organic and inorganic molecules present in these areas. The proposed methodology could be applied to the laboratory study of the future Mars-returned samples and other extraterrestrial samples returned to Earth.
{"title":"Analysis and interpretation of organic compounds in Martian meteorites with Raman imaging and chemometrics","authors":"Leire Coloma , Julene Aramendia , Jose Manuel Amigo , Iratxe Población , Fernando Alberquilla , Giulia Gorla , Jennifer Huidobro , Imanol Torre-Fdez , Gorka Arana , Juan Manuel Madariaga","doi":"10.1016/j.saa.2025.126194","DOIUrl":"10.1016/j.saa.2025.126194","url":null,"abstract":"<div><div>One of the focuses of the research being developed on Mars (and consequently in samples from Mars) is the detection and study of organic compounds. Perseverance rover, currently analysing the Martian surface, is equipped with top-level instrumentation to detect mostly organic molecules. One of the techniques being used is Raman spectroscopy, due to its capability to analyse both inorganic and organic compounds simultaneously and its non-destructive and non-invasive properties. Unfortunately, it becomes cumbersome to determine the belonging of specific Raman bands in complex mixtures composed of an undetermined number of organic and inorganic molecules. Therefore, the study of this mixed information must be carried out with dedicated Chemometrics methods in order to understand the number of compounds present in a mixture (using Principal Component Analysis – PCA) and to obtain the pure spectra and the relative intensity of each compound (using spectral unmixing methods like Multivariate Curve Resolution – MCR). This manuscript presents an analysis of specific areas from the NWA 6148 Martian Nakhlite using Raman imaging, coupled with principal component analysis (PCA) and multivariate curve resolution (MCR), to determine the spatial distribution and spectral signatures of all organic and inorganic molecules present in these areas. The proposed methodology could be applied to the laboratory study of the future Mars-returned samples and other extraterrestrial samples returned to Earth.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126194"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815512","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 : 2025-04-09DOI: 10.1016/j.saa.2025.126187
Jing-Yi Shi , Chao-Yue Wang , Yifan Xia , Meng-Ya Guo , Wen Yang , Yu-Shun Yang , Hai-Liang Zhu
In this work, a fluorescent probe ImPI-CE with the imidazo-pyridin-isovanillin sub-structure was developed and studied for monitoring the Carboxylesterase (CE) level in colorectal cells on evaluating the Chinese medicine water decoction efficacy. The advantages of ImPI-CE included rapid response, high stability, high sensitivity, high selectivity, and reliable anti-interference. The most significant challenging point here was the biological efficacy-based test and the imaging in colorectal scenario which were both suitable for the international recognition of Chinese medicine water decoction. In particular, ImPI-CE achieved the stable monitoring of multiple Chinese medicine water decoction samples. It was able to imaging the CE level in both the inhibition and activation situations in living colorectal cells. ImPI-CE also realized the intracellular biological efficacy-based investigation of both the separate and combination Chinese medicine water decoction samples. The findings were beneficial for the international recognition of Chinese medicine.
本研究开发了一种具有咪唑吡啶-异香兰素子结构的荧光探针ImPI-CE，并将其用于监测结直肠细胞中的羧酸酯酶（CE）水平，以评估中药水煎剂的疗效。ImPI-CE 的优点是反应快速、稳定性高、灵敏度高、选择性高、抗干扰性强。其中最重要的挑战点是基于生物药效的测试和结直肠场景成像，这两点都适合中药水煎剂的国际认可。其中，Impi-CE 实现了对多个中药水煎剂样品的稳定监测。它能对活体大肠细胞在抑制和激活状态下的 CE 水平进行成像。ImPI-CE还实现了对单独中药水煎剂样品和复方中药水煎剂样品进行基于细胞内生物功效的研究。这些研究结果有利于中药的国际认可。
{"title":"A fluorescent probe for detecting carboxylesterase level on investigating Chinese medicine water decoction efficacy","authors":"Jing-Yi Shi , Chao-Yue Wang , Yifan Xia , Meng-Ya Guo , Wen Yang , Yu-Shun Yang , Hai-Liang Zhu","doi":"10.1016/j.saa.2025.126187","DOIUrl":"10.1016/j.saa.2025.126187","url":null,"abstract":"<div><div>In this work, a fluorescent probe <strong>ImPI-CE</strong> with the imidazo-pyridin-isovanillin sub-structure was developed and studied for monitoring the Carboxylesterase (CE) level in colorectal cells on evaluating the Chinese medicine water decoction efficacy. The advantages of <strong>ImPI-CE</strong> included rapid response, high stability, high sensitivity, high selectivity, and reliable anti-interference. The most significant challenging point here was the biological efficacy-based test and the imaging in colorectal scenario which were both suitable for the international recognition of Chinese medicine water decoction. In particular, <strong>ImPI-CE</strong> achieved the stable monitoring of multiple Chinese medicine water decoction samples. It was able to imaging the CE level in both the inhibition and activation situations in living colorectal cells. <strong>ImPI-CE</strong> also realized the intracellular biological efficacy-based investigation of both the separate and combination Chinese medicine water decoction samples. The findings were beneficial for the international recognition of Chinese medicine.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126187"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143808821","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 : 2025-04-09DOI: 10.1016/j.saa.2025.126184
Krishnakumar Balu , T. Abisheik , Wahid Ali , Mohammad Ehtisham Khan , Syed Kashif Ali , Wakeel Ahmad , Abdullateef H. Bashri , V. Pandiyan , Young Ho Ahn
<div><div>Industries such as textiles, leather, and plastics contribute significantly to water pollution through the discharge of toxic dyes and chemicals, posing environmental and health risks. Traditional wastewater treatment methods often fall short of removing complex pollutants efficiently. Photocatalysis, particularly using TiO<sub>2</sub>-based catalysts, has emerged as a sustainable solution for water purification. This work focuses on the synthesis of rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> photocatalysts and their evaluation for degrading Reactive Red 120 (RR 120) dye under UV-A and solar light. Structural and optical characterizations were conducted, and enhanced degradation performance was observed compared to TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>. The crystal phase and degree of crystallinity of both TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> and rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> photocatalysts were confirmed via XRD analysis. Raman analysis identified peaks at 143, 393, 514, and 632 cm<sup>−1</sup> for TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>, corresponding to the anatase phase. For rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>, the D-band (1342 cm<sup>−1</sup>) and G-band (1582 cm<sup>−1</sup>) of rGO were additionally observed, while the TiO<sub>2</sub> modes were suppressed. SEM images showed spherical particle aggregation for TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> and clusters of these particles on rGO sheets for rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>, suggesting enhanced dye molecule absorption. TEM and HR-TEM analysis confirmed the presence of spherical TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> particles on rGO sheets, with lattice fringes corresponding to TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>, indicating successful composite formation. EDS and elemental mapping confirmed the presence of carbon (C), oxygen (O), sulfur (S), and titanium (Ti) in the rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> photocatalyst, further verifying its composition. The XPS spectra provided additional confirmation of the elemental composition and interactions between the rGO and TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> components. The photocatalytic activity of TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> and rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> photocatalysts was studied using Reactive Red 120 (RR 120) dye under UV-A light and sunlight. The rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> catalyst exhibited superior performance, achieving nearly 100 % degradation under UV-A light in 50 min and 99.3 % under sunlight in 180 min. Reusability tests showed stable performance over multiple cycles, with minimal degradation loss. The degradation pathway is also proposed using GC–MS analysis. Scavenger experiments revealed that superoxide radicals (O<sub>2</sub><sup>•−</sup>) were the primary active species in the photodegradation process. These findings highlight the potential of rGO/TiO<s
{"title":"Reduced graphene oxide loaded sulfated titania mediated photocatalytic degradation of Reactive Red 120 dye under UV-A and solar light","authors":"Krishnakumar Balu , T. Abisheik , Wahid Ali , Mohammad Ehtisham Khan , Syed Kashif Ali , Wakeel Ahmad , Abdullateef H. Bashri , V. Pandiyan , Young Ho Ahn","doi":"10.1016/j.saa.2025.126184","DOIUrl":"10.1016/j.saa.2025.126184","url":null,"abstract":"<div><div>Industries such as textiles, leather, and plastics contribute significantly to water pollution through the discharge of toxic dyes and chemicals, posing environmental and health risks. Traditional wastewater treatment methods often fall short of removing complex pollutants efficiently. Photocatalysis, particularly using TiO<sub>2</sub>-based catalysts, has emerged as a sustainable solution for water purification. This work focuses on the synthesis of rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> photocatalysts and their evaluation for degrading Reactive Red 120 (RR 120) dye under UV-A and solar light. Structural and optical characterizations were conducted, and enhanced degradation performance was observed compared to TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>. The crystal phase and degree of crystallinity of both TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> and rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> photocatalysts were confirmed via XRD analysis. Raman analysis identified peaks at 143, 393, 514, and 632 cm<sup>−1</sup> for TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>, corresponding to the anatase phase. For rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>, the D-band (1342 cm<sup>−1</sup>) and G-band (1582 cm<sup>−1</sup>) of rGO were additionally observed, while the TiO<sub>2</sub> modes were suppressed. SEM images showed spherical particle aggregation for TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> and clusters of these particles on rGO sheets for rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>, suggesting enhanced dye molecule absorption. TEM and HR-TEM analysis confirmed the presence of spherical TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> particles on rGO sheets, with lattice fringes corresponding to TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup>, indicating successful composite formation. EDS and elemental mapping confirmed the presence of carbon (C), oxygen (O), sulfur (S), and titanium (Ti) in the rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> photocatalyst, further verifying its composition. The XPS spectra provided additional confirmation of the elemental composition and interactions between the rGO and TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> components. The photocatalytic activity of TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> and rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> photocatalysts was studied using Reactive Red 120 (RR 120) dye under UV-A light and sunlight. The rGO/TiO<sub>2</sub>-SO<sub>4</sub><sup>2−</sup> catalyst exhibited superior performance, achieving nearly 100 % degradation under UV-A light in 50 min and 99.3 % under sunlight in 180 min. Reusability tests showed stable performance over multiple cycles, with minimal degradation loss. The degradation pathway is also proposed using GC–MS analysis. Scavenger experiments revealed that superoxide radicals (O<sub>2</sub><sup>•−</sup>) were the primary active species in the photodegradation process. These findings highlight the potential of rGO/TiO<s","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126184"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824296","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}
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