首页 > 最新文献

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献

英文 中文
Fluorescence kinetics for upconversion enhancement of Er3+/Yb3+ doped oxyfluoride glass ceramics by K+ ions doping
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-02-04 DOI: 10.1016/j.saa.2025.125859
Yuao Guo , Yuting Fu , Lijuan Zhao , Zan Yang , Dan Li , Wei Nai
This study develops an oxyfluoride GCs embedded with β-PbF2:4Yb3+/1Er3+/xK+ NCs by conventional melting-quenching method. Based on XRD and EDS line scanning data, it was inferred that Er3+/Yb3+ and K+ ions were co-doped in the β-PbF2 lattice by substituting Pb2+ ions. Compared with K+ ions free doping GCs, in β-PbF2:4Yb3+/1Er3+/xK+ GCs, the synergistic substitution of Pb2+ ions by K+ and Er3+/Yb3+ into the β-PbF2 lattice not only effectively eliminates the charge imbalance defects caused by single doping of Er3+/Yb3+ ions, but also causes lattice distortion around Er3+/Yb3+. It is precisely the elimination of lattice defects and lattice distortion caused by K+ ion doping that leads to a significant increase in upconversion luminescence (UCL) intensity of β-PbF2:4Yb3+/1Er3+/xK+ GCs. Compared with free doping K+ ions GCs, β-PbF2:4Yb3+/1Er3+/7.5K+ GCs presents the maximum UCL intensity and the maximum enhancement is 42.7, 109.5, 32.2 and 42.4 for violet emission, blue emission, green emission and red emission, respectively. The corresponding energy transfer mechanism of UCL was addressed, and the pivotal roles of charge compensation and lattice distortion induced by K+ ions in radiative transitions of Er3+ ions energy levels were revealed through rate equations analysis. Based on significantly enhanced violet UCL, the temperature-sensing behavior based on the FIR of the thermally coupled levels (TCLs):4G11/2/2H9/2 is investigated over a temperature range from 300 to 500 K. The highest relative thermal sensitivity, 1.47 % K−1, was found at 300 K for β-PbF2:4Yb3+/1Er3+/7.5K+ GCs. The obtained results confirm the high application potential of this GCs for UCL device such as solid state lighting and fluorescence thermometers.
{"title":"Fluorescence kinetics for upconversion enhancement of Er3+/Yb3+ doped oxyfluoride glass ceramics by K+ ions doping","authors":"Yuao Guo ,&nbsp;Yuting Fu ,&nbsp;Lijuan Zhao ,&nbsp;Zan Yang ,&nbsp;Dan Li ,&nbsp;Wei Nai","doi":"10.1016/j.saa.2025.125859","DOIUrl":"10.1016/j.saa.2025.125859","url":null,"abstract":"<div><div>This study develops an oxyfluoride GCs embedded with <em>β</em>-PbF<sub>2</sub>:4Yb<sup>3+</sup>/1Er<sup>3+</sup>/<em>x</em>K<sup>+</sup> NCs by conventional melting-quenching method. Based on XRD and EDS line scanning data, it was inferred that Er<sup>3+</sup>/Yb<sup>3+</sup> and K<sup>+</sup> ions were co-doped in the <em>β</em>-PbF<sub>2</sub> lattice by substituting Pb<sup>2+</sup> ions. Compared with K<sup>+</sup> ions free doping GCs, in <em>β</em>-PbF<sub>2</sub>:4Yb<sup>3+</sup>/1Er<sup>3+</sup>/<em>x</em>K<sup>+</sup> GCs, the synergistic substitution of Pb<sup>2+</sup> ions by K<sup>+</sup> and Er<sup>3+</sup>/Yb<sup>3+</sup> into the <em>β</em>-PbF<sub>2</sub> lattice not only effectively eliminates the charge imbalance defects caused by single doping of Er<sup>3+</sup>/Yb<sup>3+</sup> ions, but also causes lattice distortion around Er<sup>3+</sup>/Yb<sup>3+</sup>. It is precisely the elimination of lattice defects and lattice distortion caused by K<sup>+</sup> ion doping that leads to a significant increase in upconversion luminescence (UCL) intensity of <em>β</em>-PbF<sub>2</sub>:4Yb<sup>3+</sup>/1Er<sup>3+</sup>/<em>x</em>K<sup>+</sup> GCs. Compared with free doping K<sup>+</sup> ions GCs, <em>β</em>-PbF<sub>2</sub>:4Yb<sup>3+</sup>/1Er<sup>3+</sup>/7.5K<sup>+</sup> GCs presents the maximum UCL intensity and the maximum enhancement is 42.7, 109.5, 32.2 and 42.4 for violet emission, blue emission, green emission and red emission, respectively. The corresponding energy transfer mechanism of UCL was addressed, and the pivotal roles of charge compensation and lattice distortion induced by K<sup>+</sup> ions in radiative transitions of Er<sup>3+</sup> ions energy levels were revealed through rate equations analysis. Based on significantly enhanced violet UCL, the temperature-sensing behavior based on the FIR of the thermally coupled levels (TCLs):<sup>4</sup>G<sub>11/2</sub>/<sup>2</sup>H<sub>9/2</sub> is investigated over a temperature range from 300 to 500 K. The highest relative thermal sensitivity, 1.47 % K<sup>−1</sup>, was found at 300 K for <em>β</em>-PbF<sub>2</sub>:4Yb<sup>3+</sup>/1Er<sup>3+</sup>/7.5K<sup>+</sup> GCs. The obtained results confirm the high application potential of this GCs for UCL device such as solid state lighting and fluorescence thermometers.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125859"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377523","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cost-efficient training of hyperspectral deep learning models for the detection of contaminating grains in bulk oats by fluorescent tagging
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-02-04 DOI: 10.1016/j.saa.2025.125856
Emma Van Puyenbroeck, Wouter Saeys
Computer vision based on instance segmentation deep learning models offers great potential for automating many visual inspection tasks, such as the detection of contaminating grains in bulk oats, a nutrient rich grain which is well-tolerated by people suffering from gluten intolerance. Whereas distinguishing foreign objects is often relatively easy with the naked eye, it is much more difficult to distinguish highly similar products, e.g. different grain species or varieties. The subtle differences between such products may be captured by deep learning models combining the spectral and spatial features that are acquired with spectral cameras, measuring a spectral fingerprint for each pixel in an image. However, the training of supervised hyperspectral deep learning models requires large amounts of labelled data. As manual labelling is a tedious job and may induce labelling errors, we propose an alternative approach involving ‘tagging’ of the targets with fluorescent labels that make the targets ‘light up’ under UV illumination to efficiently generate ground truth segmentation masks. As these fluorescent labels are only visible in the UV range of the spectrum, the spectra in the SWIR range can still be used to discriminate grains from each other, making it a cost-efficient labeling technique for hyperspectral data, where labeled datasets are scarce. The primary objective of this study was to determine whether a hyperspectral deep learning segmentation model to detect uncoated spelt kernels in a bulk of oats could be trained more efficiently by coating the spelt kernels in the training images with a fluorescent paint. To this end, both a classical pixel classifier, as a benchmark model, and a deep learning segmentation model were trained on a bulk mixture of oats contaminated with coated spelt kernels and evaluated on bulk mixtures of oats and non-coated spelt kernels to assess their ability to generalize to uncoated samples. The deep learning model (RMSE = 1.34 %) outperformed the pixel classifier (RMSE = 1.91 %) in predicting the mass percentage of spelt without coating in a bulk mixture of oats, because it was more successful in segmenting the kernel edges. This indicates that the traditional pixel classification analysis could be bypassed in future research by efficiently generating the ground truth labels required for training hyperspectral deep learning models through the use of a fluorescent coating.
{"title":"Cost-efficient training of hyperspectral deep learning models for the detection of contaminating grains in bulk oats by fluorescent tagging","authors":"Emma Van Puyenbroeck,&nbsp;Wouter Saeys","doi":"10.1016/j.saa.2025.125856","DOIUrl":"10.1016/j.saa.2025.125856","url":null,"abstract":"<div><div>Computer vision based on instance segmentation deep learning models offers great potential for automating many visual inspection tasks, such as the detection of contaminating grains in bulk oats, a nutrient rich grain which is well-tolerated by people suffering from gluten intolerance. Whereas distinguishing foreign objects is often relatively easy with the naked eye, it is much more difficult to distinguish highly similar products, e.g. different grain species or varieties. The subtle differences between such products may be captured by deep learning models combining the spectral and spatial features that are acquired with spectral cameras, measuring a spectral fingerprint for each pixel in an image. However, the training of supervised hyperspectral deep learning models requires large amounts of labelled data. As manual labelling is a tedious job and may induce labelling errors, we propose an alternative approach involving ‘tagging’ of the targets with fluorescent labels that make the targets ‘light up’ under UV illumination to efficiently generate ground truth segmentation masks. As these fluorescent labels are only visible in the UV range of the spectrum, the spectra in the SWIR range can still be used to discriminate grains from each other, making it a cost-efficient labeling technique for hyperspectral data, where labeled datasets are scarce. The primary objective of this study was to determine whether a hyperspectral deep learning segmentation model to detect uncoated spelt kernels in a bulk of oats could be trained more efficiently by coating the spelt kernels in the training images with a fluorescent paint. To this end, both a classical pixel classifier, as a benchmark model, and a deep learning segmentation model were trained on a bulk mixture of oats contaminated with coated spelt kernels and evaluated on bulk mixtures of oats and non-coated spelt kernels to assess their ability to generalize to uncoated samples. The deep learning model (RMSE = 1.34 %) outperformed the pixel classifier (RMSE = 1.91 %) in predicting the mass percentage of spelt without coating in a bulk mixture of oats, because it was more successful in segmenting the kernel edges. This indicates that the traditional pixel classification analysis could be bypassed in future research by efficiently generating the ground truth labels required for training hyperspectral deep learning models through the use of a fluorescent coating.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"332 ","pages":"Article 125856"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143349444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Raman spectroscopic method for measuring the crystalline silica content in coal dust
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-02-03 DOI: 10.1016/j.saa.2025.125852
Wenting Feng , Lina Zheng , Yingshuo Zhu , Zongli Huo , Lei Han
The applicability of Raman spectroscopy for quantitative analysis of crystalline silica content within coal dust was investigated. We prepared the formulated coal dust samples with known crystalline silica content and ashed them using a muffle furnace, followed by redeposition onto aluminum substrates to form dry sample deposits. These samples were then analyzed using Raman spectroscopy. Both univariate and multivariate calibration models were constructed for relating the Raman spectra from these dry sample deposits to the crystalline silica contents. The R2 value of the unary linear regression (ULR) model is 0.900, with a detection limit of 0.96 %. Meanwhile, the R2 value of the partial least squares regression (PLSR) model can reach 0.988, and the detection limit can be reduced to 0.18 %. A PLSR model for field coal dust samples collected from a broader range of geological conditions was established and used for predicting the crystalline silica content in unknown coal dust samples. The measurement results agree well with those obtained from the standard infrared (IR) spectrometric method, with a root mean square error of 2.35 %. This study demonstrates the potential of Raman spectroscopy for accurately measuring crystalline silica content in coal dust.
{"title":"A Raman spectroscopic method for measuring the crystalline silica content in coal dust","authors":"Wenting Feng ,&nbsp;Lina Zheng ,&nbsp;Yingshuo Zhu ,&nbsp;Zongli Huo ,&nbsp;Lei Han","doi":"10.1016/j.saa.2025.125852","DOIUrl":"10.1016/j.saa.2025.125852","url":null,"abstract":"<div><div>The applicability of Raman spectroscopy for quantitative analysis of crystalline silica content within coal dust was investigated. We prepared the formulated coal dust samples with known crystalline silica content and ashed them using a muffle furnace, followed by redeposition onto aluminum substrates to form dry sample deposits. These samples were then analyzed using Raman spectroscopy. Both univariate and multivariate calibration models were constructed for relating the Raman spectra from these dry sample deposits to the crystalline silica contents. The R<sup>2</sup> value of the unary linear regression (ULR) model is 0.900, with a detection limit of 0.96 %. Meanwhile, the R<sup>2</sup> value of the partial least squares regression (PLSR) model can reach 0.988, and the detection limit can be reduced to 0.18 %. A PLSR model for field coal dust samples collected from a broader range of geological conditions was established and used for predicting the crystalline silica content in unknown coal dust samples. The measurement results agree well with those obtained from the standard infrared (IR) spectrometric method, with a root mean square error of 2.35 %. This study demonstrates the potential of Raman spectroscopy for accurately measuring crystalline silica content in coal dust.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"332 ","pages":"Article 125852"},"PeriodicalIF":4.3,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143314894","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A polarity-sensitive fluorescent probe for visualizing lipid droplets in ferroptosis, cuproptosis, and autophagy
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-02-03 DOI: 10.1016/j.saa.2025.125854
Yang Lv , Haoyu Jin , Zhe Liu , Na Li , Ye-Xin Liao , Jianliang Shen , Ji-Ting Hou
Dynamics of lipid droplets (LDs) in various pathological processes provides important information about lipid metabolism during theses biological processes, while only a few reports focused on this field. In this work, a benzothiazine-fused coumarin chromophore BCLD with strong fluorescence in low-polarity environment is described. It is confirmed that cyclization-induced rigidification might be a promising approach to enhance the LDs specificity of phenothiazine-based strucutres.The probe is found to enter cells through a clathrin-mediated endocytosis, and is able to monitor LDs variations in living cells, especially during various pathological processes. It is found that obvious increase in polarity of LDs during ferroptosis and cuproptosis was visualized while a dramatic decrease in the number of LDs was recorded during autophagy, indicating different lipid metabolism manners and LD dynamics in these pathological processes. This work supports the potentials of LDs as markers for drug design targeting ferroptosis, cuproptosis, and autophagy.
{"title":"A polarity-sensitive fluorescent probe for visualizing lipid droplets in ferroptosis, cuproptosis, and autophagy","authors":"Yang Lv ,&nbsp;Haoyu Jin ,&nbsp;Zhe Liu ,&nbsp;Na Li ,&nbsp;Ye-Xin Liao ,&nbsp;Jianliang Shen ,&nbsp;Ji-Ting Hou","doi":"10.1016/j.saa.2025.125854","DOIUrl":"10.1016/j.saa.2025.125854","url":null,"abstract":"<div><div>Dynamics of lipid droplets (LDs) in various pathological processes provides important information about lipid metabolism during theses biological processes, while only a few reports focused on this field. In this work, a benzothiazine-fused coumarin chromophore <strong>BCLD</strong> with strong fluorescence in low-polarity environment is described. It is confirmed that cyclization-induced rigidification might be a promising approach to enhance the LDs specificity of phenothiazine-based strucutres.The probe is found to enter cells through a clathrin-mediated endocytosis, and is able to monitor LDs variations in living cells, especially during various pathological processes. It is found that obvious increase in polarity of LDs during ferroptosis and cuproptosis was visualized while a dramatic decrease in the number of LDs was recorded during autophagy, indicating different lipid metabolism manners and LD dynamics in these pathological processes. This work supports the potentials of LDs as markers for drug design targeting ferroptosis, cuproptosis, and autophagy.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"332 ","pages":"Article 125854"},"PeriodicalIF":4.3,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143314895","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Surface-enhanced Raman scattering probes based on sea urchin-like Bi2S3@Co3O4 composite for the detection of dopamine during neural stem cell differentiation
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-02-02 DOI: 10.1016/j.saa.2025.125845
Qinyan Cai , Min Chen , Zhendi Wang , Xuan Xu , Tingting Zheng
Dopamine (DA) is a significant neurotransmitter involved in various functions of the central nervous system, containing the regulation of motor functions, arousal, motivation and reward processing. Therefore, precise measurement of DA concentrations is vital for studying different dopaminergic neural pathways and for the diagnosis of neurological disorders. Herein, we developed a new semiconductor surface-enhanced Raman spectroscopic (SERS) platform designed for the real-time monitoring DA release from live cells with high selectivity and sensitivity. The sea urchin-like Bi2S3@Co3O4 composite substrate exhibited not only a wide linear range from 1.00 to 1.00 × 103 nmol/L but also a limit of detection (LOD) as low as 0.92 nmol/L for Methylene Blue (MB) molecules. In addition, we monitored DA release during the differentiation of neural stem cells (NSCs) into dopaminergic neurons by virtue of our constructed SERS platform in a nondestructive and in situ manner. Consequently, the developed SERS platform facilitates the direct detection of exocytotic DA from neuronal cells, enabling real-time assessment of cell viability in models of neurodegenerative disease-related cellular damage.
{"title":"Surface-enhanced Raman scattering probes based on sea urchin-like Bi2S3@Co3O4 composite for the detection of dopamine during neural stem cell differentiation","authors":"Qinyan Cai ,&nbsp;Min Chen ,&nbsp;Zhendi Wang ,&nbsp;Xuan Xu ,&nbsp;Tingting Zheng","doi":"10.1016/j.saa.2025.125845","DOIUrl":"10.1016/j.saa.2025.125845","url":null,"abstract":"<div><div>Dopamine (DA) is a significant neurotransmitter involved in various functions of the central nervous system, containing the regulation of motor functions, arousal, motivation and reward processing. Therefore, precise measurement of DA concentrations is vital for studying different dopaminergic neural pathways and for the diagnosis of neurological disorders. Herein, we developed a new semiconductor surface-enhanced Raman spectroscopic (SERS) platform designed for the real-time monitoring DA release from live cells with high selectivity and sensitivity. The sea urchin-like Bi<sub>2</sub>S<sub>3</sub>@Co<sub>3</sub>O<sub>4</sub> composite substrate exhibited not only a wide linear range from 1.00 to 1.00 × 10<sup>3</sup> nmol/L but also a limit of detection (LOD) as low as 0.92 nmol/L for Methylene Blue (MB) molecules. In addition, we monitored DA release during the differentiation of neural stem cells (NSCs) into dopaminergic neurons by virtue of our constructed SERS platform in a nondestructive and in situ manner. Consequently, the developed SERS platform facilitates the direct detection of exocytotic DA from neuronal cells, enabling real-time assessment of cell viability in models of neurodegenerative disease-related cellular damage.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"332 ","pages":"Article 125845"},"PeriodicalIF":4.3,"publicationDate":"2025-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143350391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
SERS based determination of ceftriaxone, ampicillin, and vancomycin in serum using WS2/Au@Ag nanocomposites and a 2D-CNN regression model
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-02-02 DOI: 10.1016/j.saa.2025.125850
Ying Cao , Yuxin Yang , Wendong Zhao , Hongyi Liu , Xuedian Zhang , Hui Chen , Mingxing Sui , Pei Ma
Accurate therapeutic drug monitoring (TDM) of antibiotics including ceftriaxone, ampicillin, and vancomycin plays an important role in the treatment of neonatal sepsis, a common and life-threatening disease in neonates. A highly sensitive surface-enhanced Raman spectroscopy (SERS) method using tungsten disulfide/gold and silver core–shell (WS2/Au@Ag) nanocomposites was developed for the rapid detection of the three antibiotics, with a wide response range (0.5–1000 μg/mL). A two-dimensional convolutional neural network (2D-CNN) regression model was proposed to predict antibiotic concentrations in complex mixed serum solutions, simulating various drug use scenarios. The model achieved excellent regression results for ceftriaxone and ampicillin simultaneously, with R-squared (R2) values of 0.9993 and 0.9997. The integration of ultra-sensitive SERS with the 2D-CNN based deep learning model provides a promising approach for rapid TDM and personalized patient treatment.
{"title":"SERS based determination of ceftriaxone, ampicillin, and vancomycin in serum using WS2/Au@Ag nanocomposites and a 2D-CNN regression model","authors":"Ying Cao ,&nbsp;Yuxin Yang ,&nbsp;Wendong Zhao ,&nbsp;Hongyi Liu ,&nbsp;Xuedian Zhang ,&nbsp;Hui Chen ,&nbsp;Mingxing Sui ,&nbsp;Pei Ma","doi":"10.1016/j.saa.2025.125850","DOIUrl":"10.1016/j.saa.2025.125850","url":null,"abstract":"<div><div>Accurate therapeutic drug monitoring (TDM) of antibiotics including ceftriaxone, ampicillin, and vancomycin plays an important role in the treatment of neonatal sepsis, a common and life-threatening disease in neonates. A highly sensitive surface-enhanced Raman spectroscopy (SERS) method using tungsten disulfide/gold and silver core–shell (WS<sub>2</sub>/Au@Ag) nanocomposites was developed for the rapid detection of the three antibiotics, with a wide response range (0.5–1000 μg/mL). A two-dimensional convolutional neural network (2D-CNN) regression model was proposed to predict antibiotic concentrations in complex mixed serum solutions, simulating various drug use scenarios. The model achieved excellent regression results for ceftriaxone and ampicillin simultaneously, with R-squared (R<sup>2</sup>) values of 0.9993 and 0.9997. The integration of ultra-sensitive SERS with the 2D-CNN based deep learning model provides a promising approach for rapid TDM and personalized patient treatment.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125850"},"PeriodicalIF":4.3,"publicationDate":"2025-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143373044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Deep learning-assisted Raman spectroscopy for automated identification of specific minerals
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-02-01 DOI: 10.1016/j.saa.2025.125843
Wangtong Dong , Mengjiao Qin , Sensen Wu , Linshu Hu , Can Rao , Zhenhong Du
Raman spectroscopy is applied as an important method for material identification in field geology. However, analyzing the collected Raman spectroscopy results is time-consuming and labor-intensive, which arises a demand for labeling and sorting a large volume of in-situ Raman measurements automatically. In this study, we consider the spectral characteristics of mineral to develop a convolutional attention network for rapid and precise identification of mineral component. Moreover, we introduce Gradient-weight Class Activation Mapping Plus Plus(Grad-Cam++) to visualize the important region for predicting. Compared to pure Convolutional Neural Networks (CNN), our model is better at learning the details in characteristic peaks to distinguish minerals with similar Raman spectra. Overall, this study exhibits significance for automated process of labeling data collected by Raman instruments in field work and developing similar spectral recognition algorithms.

Plain language summary

A deep-learning based model is proposed to identify specific mineral compoents from Raman spectra. The novel method accumulate experience from a vast amount of known data and perform rapid inference on unknown data as educated researchers. Futhermore, we show a technology named Grad-Cam++ to understand the reason of model’s decisions in complex situations. It benefits researchers to build trust in intelligent systems and make continuous improvement on deep-learning based model. This study will provide reference and support for the development of artificial intelligence algorithms for observational instruments in field work.
{"title":"Deep learning-assisted Raman spectroscopy for automated identification of specific minerals","authors":"Wangtong Dong ,&nbsp;Mengjiao Qin ,&nbsp;Sensen Wu ,&nbsp;Linshu Hu ,&nbsp;Can Rao ,&nbsp;Zhenhong Du","doi":"10.1016/j.saa.2025.125843","DOIUrl":"10.1016/j.saa.2025.125843","url":null,"abstract":"<div><div>Raman spectroscopy is applied as an important method for material identification in field geology. However, analyzing the collected Raman spectroscopy results is time-consuming and labor-intensive, which arises a demand for labeling and sorting a large volume of in-situ Raman measurements automatically. In this study, we consider the spectral characteristics of mineral to develop a convolutional attention network for rapid and precise identification of mineral component. Moreover, we introduce Gradient-weight Class Activation Mapping Plus Plus(Grad-Cam++) to visualize the important region for predicting. Compared to pure Convolutional Neural Networks (CNN), our model is better at learning the details in characteristic peaks to distinguish minerals with similar Raman spectra. Overall, this study exhibits significance for automated process of labeling data collected by Raman instruments in field work and developing similar spectral recognition algorithms.</div></div><div><h3>Plain language summary</h3><div>A deep-learning based model is proposed to identify specific mineral compoents from Raman spectra. The novel method accumulate experience from a vast amount of known data and perform rapid inference on unknown data as educated researchers. Futhermore, we show a technology named Grad-Cam++ to understand the reason of model’s decisions in complex situations. It benefits researchers to build trust in intelligent systems and make continuous improvement on deep-learning based model. This study will provide reference and support for the development of artificial intelligence algorithms for observational instruments in field work.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125843"},"PeriodicalIF":4.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
One step in-situ synthesis of Cu/Mn: ZnInSe quantum dots with enhanced luminescence and environmental stability
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-02-01 DOI: 10.1016/j.saa.2025.125842
Yi Zhang , Juan Huang , Quan Ding, Cunyin Zhou, Qiong Wang, Yongkang Li, Yunchu Hu
A novel Cu/Mn: ZnInSe ternary quantum dots (QDs) was synthesized by one step in-situ hydrothermal method from low-cost inorganic salts and natural biomolecules. Based on the controlled L-cysteine capped ZnInSe QDs structure, Cu/Mn: ZnInSe QDs were synthesized by Cu and Mn co-doping. The effects of experimental variables such as ZnInSe QDs synthesis conditions and Cu/Mn doping ratio were systematically studied. The results show that the photoluminescence (PL) intensity of the co-doped ternary Cu/Mn: ZnInSe increases significantly by about 1.8 times, and the position of the fluorescence emission peak is redshifted. The mechanism of fluorescence enhancement was attributed to doped ions confined in the quantum dot lattice, providing new recombination centers for electrons and holes, and forming internal luminescent centers. The structures and morphologies of ZnInSe QDs and Cu/Mn: ZnInSe QDs have been confirmed by X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM) and X-ray powder diffraction (XRD), The effects of environmental impact factor (light, temperature, pH, H2O2) of ZnInSe QDs and Cu/Mn: ZnInSe QDs were studied by measuring the change in the PL intensity. It is also found out that Cu/Mn: ZnInSe QDs exhibit good stability under visible light, as well as certain acid resistance and oxidation resistance. Especially after doping, there is a significant improvement in high-temperature resistance performance. 120 % of the PL intensity can be remained after the temperature rises to 60 °C, Whilst less than 70 % is maintained for undoped ZnInSe QDs. These results would contribute to further understanding dopant-dependent interaction, and this new class of co-doped QDs with high uniform size, enhanced luminescence and environmental stability demonstrates a promising future to be applied in white LED and bio-tag.
{"title":"One step in-situ synthesis of Cu/Mn: ZnInSe quantum dots with enhanced luminescence and environmental stability","authors":"Yi Zhang ,&nbsp;Juan Huang ,&nbsp;Quan Ding,&nbsp;Cunyin Zhou,&nbsp;Qiong Wang,&nbsp;Yongkang Li,&nbsp;Yunchu Hu","doi":"10.1016/j.saa.2025.125842","DOIUrl":"10.1016/j.saa.2025.125842","url":null,"abstract":"<div><div>A novel Cu/Mn: ZnInSe ternary quantum dots (QDs) was synthesized by one step in-situ hydrothermal method from low-cost inorganic salts and natural biomolecules. Based on the controlled L-cysteine capped ZnInSe QDs structure, Cu/Mn: ZnInSe QDs were synthesized by Cu and Mn co-doping. The effects of experimental variables such as ZnInSe QDs synthesis conditions and Cu/Mn doping ratio were systematically studied. The results show that the photoluminescence (PL) intensity of the co-doped ternary Cu/Mn: ZnInSe increases significantly by about 1.8 times, and the position of the fluorescence emission peak is redshifted. The mechanism of fluorescence enhancement was attributed to doped ions confined in the quantum dot lattice, providing new recombination centers for electrons and holes, and forming internal luminescent centers. The structures and morphologies of ZnInSe QDs and Cu/Mn: ZnInSe QDs have been confirmed by X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM) and X-ray powder diffraction (XRD), The effects of environmental impact factor (light, temperature, pH, H<sub>2</sub>O<sub>2</sub>) of ZnInSe QDs and Cu/Mn: ZnInSe QDs were studied by measuring the change in the PL intensity. It is also found out that Cu/Mn: ZnInSe QDs exhibit good stability under visible light, as well as certain acid resistance and oxidation resistance. Especially after doping, there is a significant improvement in high-temperature resistance performance. 120 % of the PL intensity can be remained after the temperature rises to 60 °C, Whilst less than 70 % is maintained for undoped ZnInSe QDs. These results would contribute to further understanding dopant-dependent interaction, and this new class of co-doped QDs with high uniform size, enhanced luminescence and environmental stability demonstrates a promising future to be applied in white LED and bio-tag.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"333 ","pages":"Article 125842"},"PeriodicalIF":4.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hetero-donors-adorned anthraquinones with near infra-red absorption for solution-processable photodetectors
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-02-01 DOI: 10.1016/j.saa.2025.125805
Mariia Stanitska , Liliia Deva , Boris Minaev , Valentyna Minaeva , Oleksandr Panchenko , Hans Ågren , Dmytro Volyniuk , Rasa Keruckienė , Semen Khomyak , Vitalii Maksymych , Pavlo Stakhira , Juozas Vidas Gražulevičius
We introduce a donors-acceptor-based molecular design strategy of organic heteroaromatic compounds with enhanced photosensitivity in the ultraviolet (UV)/visible/near-infrared (NIR) regions. Three organic dyes are meticulously designed and synthesized, involving various donor (D) moieties and the anthraquinone acceptor (A) unit, following the so-called quasi-orthogonal A–D–D′ architecture. The target compounds are synthesized via the Buchwald-Hartwig cross-coupling reactions, with the yields of up to 54 %. The molecular structure of the synthesized compounds is confirmed by a combination of experimental and theoretical methods. Density functional theory (DFT) calculations are performed for geometry optimization and analysis of the vibrational normal modes. The time-dependent calculations (TD-DFT) reveal a manifold of intramolecular charge-transfer (ICT) states with various degrees of the central D donor involvement and the local excitation (LE) admixtures. The lowest S1 state of the ICT nature (D′ → A) provides the weak absorption in the near IR region. The TD-DFT calculation affords interpretation of the UV–visible-NIR absorption spectra as well as photoconductivity of the fabricated diodes, which includes ICT complexes of the studied compounds with the known triphenylamine derivative (TCTA). Implementation of the semiconductor monolayer of the molecular mixture of A–D–D′ type compound and TCTA allows to obtain the high-performance near-infrared organic photodetectors.
{"title":"Hetero-donors-adorned anthraquinones with near infra-red absorption for solution-processable photodetectors","authors":"Mariia Stanitska ,&nbsp;Liliia Deva ,&nbsp;Boris Minaev ,&nbsp;Valentyna Minaeva ,&nbsp;Oleksandr Panchenko ,&nbsp;Hans Ågren ,&nbsp;Dmytro Volyniuk ,&nbsp;Rasa Keruckienė ,&nbsp;Semen Khomyak ,&nbsp;Vitalii Maksymych ,&nbsp;Pavlo Stakhira ,&nbsp;Juozas Vidas Gražulevičius","doi":"10.1016/j.saa.2025.125805","DOIUrl":"10.1016/j.saa.2025.125805","url":null,"abstract":"<div><div>We introduce a donors-acceptor-based molecular design strategy of organic heteroaromatic compounds with enhanced photosensitivity in the ultraviolet (UV)/visible/near-infrared (NIR) regions. Three organic dyes are meticulously designed and synthesized, involving various donor (D) moieties and the anthraquinone acceptor (A) unit, following the so-called quasi-orthogonal A–D–D′ architecture. The target compounds are synthesized via the Buchwald-Hartwig cross-coupling reactions, with the yields of up to 54 %. The molecular structure of the synthesized compounds is confirmed by a combination of experimental and theoretical methods. Density functional theory (DFT) calculations are performed for geometry optimization and analysis of the vibrational normal modes. The time-dependent calculations (TD-DFT) reveal a manifold of intramolecular charge-transfer (ICT) states with various degrees of the central D donor involvement and the local excitation (LE) admixtures. The lowest S1 state of the ICT nature (D′ → A) provides the weak absorption in the near IR region. The TD-DFT calculation affords interpretation of the UV–visible-NIR absorption spectra as well as photoconductivity of the fabricated diodes, which includes ICT complexes of the studied compounds with the known triphenylamine derivative (TCTA). Implementation of the semiconductor monolayer of the molecular mixture of A–D–D′ type compound and TCTA allows to obtain the high-performance near-infrared organic photodetectors.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"332 ","pages":"Article 125805"},"PeriodicalIF":4.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143103899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bimetallic Ag2CrO4 nanoparticles with dual-enzyme-mimic activities in colorimetric sensor for sensitive and highly selective detection of dimethoate in vegetables
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2025-01-31 DOI: 10.1016/j.saa.2025.125841
Wen Jiang , Jia Zheng , Jian Su , Yue Tang , Yuangen Wu , Yating Cao , Wentao Cao
Colorimetric methods have the benefits of rapid detection and easy operation in dimethoate (DMT) analysis. However, the existing colorimetric sensor for DMT detection still face challenges in terms of performance stability and result reliability of sensing materials. Bimetallic Ag2CrO4 nanoparticles (NPs) have been found to have both oxidase-mimic and laccase-mimic catalytic activities. DMT has opposite effect on the above dual-enzyme-mimic activities, which can enhance oxidase-mimic activity while inhibiting laccase-mimic activity of Ag2CrO4 NPs. Therefore, a novel colorimetric sensor was constructed using the dual-enzyme-mimic activities as a sensing signal for rapidly detecting DMT in vegetables. The concentration of DMT is directly correlated with the absorbance change of the sensing solution, and the color change is further integrated with the smartphone to enable quantitative measurement of DMT. The limits of detection were as low as 8.7 μg L−1 in the oxidase-mimic channel and 10.9 μg L−1 in laccase-mimic channels. Besides, the colorimetric sensor has shown marked preference in selectivity over other competing pesticides, and obtained relatively preferable recovery rates in some vegetables, indicating that the established sensor has a wide range of potential applications in the area of vegetable pesticide detection.
{"title":"Bimetallic Ag2CrO4 nanoparticles with dual-enzyme-mimic activities in colorimetric sensor for sensitive and highly selective detection of dimethoate in vegetables","authors":"Wen Jiang ,&nbsp;Jia Zheng ,&nbsp;Jian Su ,&nbsp;Yue Tang ,&nbsp;Yuangen Wu ,&nbsp;Yating Cao ,&nbsp;Wentao Cao","doi":"10.1016/j.saa.2025.125841","DOIUrl":"10.1016/j.saa.2025.125841","url":null,"abstract":"<div><div>Colorimetric methods have the benefits of rapid detection and easy operation in dimethoate (DMT) analysis. However, the existing colorimetric sensor for DMT detection still face challenges in terms of performance stability and result reliability of sensing materials. Bimetallic Ag<sub>2</sub>CrO<sub>4</sub> nanoparticles (NPs) have been found to have both oxidase-mimic and laccase-mimic catalytic activities. DMT has opposite effect on the above dual-enzyme-mimic activities, which can enhance oxidase-mimic activity while inhibiting laccase-mimic activity of Ag<sub>2</sub>CrO<sub>4</sub> NPs. Therefore, a novel colorimetric sensor was constructed using the dual-enzyme-mimic activities as a sensing signal for rapidly detecting DMT in vegetables. The concentration of DMT is directly correlated with the absorbance change of the sensing solution, and the color change is further integrated with the smartphone to enable quantitative measurement of DMT. The limits of detection were as low as 8.7 μg L<sup>−1</sup> in the oxidase-mimic channel and 10.9 μg L<sup>−1</sup> in laccase-mimic channels. Besides, the colorimetric sensor has shown marked preference in selectivity over other competing pesticides, and obtained relatively preferable recovery rates in some vegetables, indicating that the established sensor has a wide range of potential applications in the area of vegetable pesticide detection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"332 ","pages":"Article 125841"},"PeriodicalIF":4.3,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143103900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
期刊
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1