Pub Date : 2026-01-10DOI: 10.1016/j.saa.2026.127460
Zhixuan Feng , Wenjing Liu , Xiaojie Zhang , Ping Li , Libo Du , Yan Cui
Protein sulfenic acids (PSA) are crucial reactive species in oxidative stress, yet their transient nature and the complex cellular environment demand detection tools with high selectivity, sensitivity, and organelle-targeting capability. To address this, we report a novel near-infrared (NIR) turn-on fluorescent probe, HCA-CHD. This probe is rationally constructed with a cationic hemicyanine (HCA) dye as the NIR fluorophore and a 1,3-cyclohexanedione (CHD) moiety as the specific reaction site for PSA. The reaction with PSA forms a thioether linkage, which triggers a significant fluorescence enhancement. HCA-CHD exhibits a maximum absorption at 640 nm and, upon reaction, shows a strong turn-on fluorescence emission at 710 nm. Comprehensive characterization confirms its excellent reactivity, high selectivity, good stability, and inherent mitochondria-targeting ability. We successfully demonstrate the application of HCA-CHD for the highly sensitive and selective imaging of endogenous PSA in the mitochondria of live HeLa and MCF-7 cells, thus providing a powerful tool for investigating redox biology.
{"title":"A mitochondria-targeted “turn-on” near-infrared fluorescent probe for imaging protein Sulfenic acids in live cells under oxidative stress","authors":"Zhixuan Feng , Wenjing Liu , Xiaojie Zhang , Ping Li , Libo Du , Yan Cui","doi":"10.1016/j.saa.2026.127460","DOIUrl":"10.1016/j.saa.2026.127460","url":null,"abstract":"<div><div>Protein sulfenic acids (PSA) are crucial reactive species in oxidative stress, yet their transient nature and the complex cellular environment demand detection tools with high selectivity, sensitivity, and organelle-targeting capability. To address this, we report a novel near-infrared (NIR) turn-on fluorescent probe, HCA-CHD. This probe is rationally constructed with a cationic hemicyanine (HCA) dye as the NIR fluorophore and a 1,3-cyclohexanedione (CHD) moiety as the specific reaction site for PSA. The reaction with PSA forms a thioether linkage, which triggers a significant fluorescence enhancement. HCA-CHD exhibits a maximum absorption at 640 nm and, upon reaction, shows a strong turn-on fluorescence emission at 710 nm. Comprehensive characterization confirms its excellent reactivity, high selectivity, good stability, and inherent mitochondria-targeting ability. We successfully demonstrate the application of HCA-CHD for the highly sensitive and selective imaging of endogenous PSA in the mitochondria of live HeLa and MCF-7 cells, thus providing a powerful tool for investigating redox biology.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127460"},"PeriodicalIF":4.6,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145957741","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 : 2026-01-09DOI: 10.1016/j.saa.2026.127463
Dandan Zhai , Jinfeng Liu , Jingyun Liu , Mingxing Li , Anqi Liu , Yu Yang , Zhenwei Zhang , Na Liu , Ming Hui , Peng Li
Ginsenosides, the principal bioactive constituents of American ginseng (Panax quinquefolius), require precise monitoring during column chromatography to ensure product quality. Conventional assays are time-consuming and unsuited for real-time process control, particularly for low-abundance compounds. Here, we present a rapid, non-destructive near-infrared (NIR) optical sensing system coupled with an Evolutionary Attention–based Long Short-Term Memory (EA-LSTM) model to predict ginsenoside concentrations dynamically. The approach exploits the high-speed acquisition and reproducibility of NIR spectra while leveraging EA-LSTM's temporal feature extraction and adaptive attention to focus on chemically informative elution segments. Offline spectra from eight elution batches, referenced by UPLC, enabled model training and validation, with high-frequency sampling simulated to mimic industrial deployment. The system demonstrated high accuracy (R2 = 0.9841, RPD = 7.94) and robustness under dynamic conditions (R2 = 0.9694, RPD = 5.72, response time = 0.34 ms), highlighting its potential for real-time, non-destructive monitoring and intelligent control in natural product purification.
{"title":"Real-time concentration prediction in column chromatography purification using NIR optical sensing and evolutionary attention-LSTM modeling","authors":"Dandan Zhai , Jinfeng Liu , Jingyun Liu , Mingxing Li , Anqi Liu , Yu Yang , Zhenwei Zhang , Na Liu , Ming Hui , Peng Li","doi":"10.1016/j.saa.2026.127463","DOIUrl":"10.1016/j.saa.2026.127463","url":null,"abstract":"<div><div>Ginsenosides, the principal bioactive constituents of American ginseng (<em>Panax quinquefolius</em>), require precise monitoring during column chromatography to ensure product quality. Conventional assays are time-consuming and unsuited for real-time process control, particularly for low-abundance compounds. Here, we present a rapid, non-destructive near-infrared (NIR) optical sensing system coupled with an Evolutionary Attention–based Long Short-Term Memory (EA-LSTM) model to predict ginsenoside concentrations dynamically. The approach exploits the high-speed acquisition and reproducibility of NIR spectra while leveraging EA-LSTM's temporal feature extraction and adaptive attention to focus on chemically informative elution segments. Offline spectra from eight elution batches, referenced by UPLC, enabled model training and validation, with high-frequency sampling simulated to mimic industrial deployment. The system demonstrated high accuracy (R<sup>2</sup> = 0.9841, RPD = 7.94) and robustness under dynamic conditions (R<sup>2</sup> = 0.9694, RPD = 5.72, response time = 0.34 ms), highlighting its potential for real-time, non-destructive monitoring and intelligent control in natural product purification.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127463"},"PeriodicalIF":4.6,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146000206","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 : 2026-01-08DOI: 10.1016/j.saa.2025.127423
Xia Jie
Accurate quantification of furfural concentration in transformer oil is crucial for assessing the aging status of insulating paper; however, conventional quantitative models face significant challenges in generalizing due to interference from complex oil matrices. To address this, we propose a quantitative analytical framework integrating an improved residual network (ResNet) with transfer learning. Initially, a deep convolutional generative adversarial network (DCGAN) was introduced to augment the Raman spectral dataset of furfural, generating high-fidelity spectra (peak signal-to-noise ratio, PSNR = 46.02; structural similarity index, SSIM = 0.98) to mitigate the risk of overfitting due to small sample sizes. Subsequently, an improved ResNet model was developed by simplifying network structure and embedding Dropout regularization, significantly enhancing feature extraction capability and robustness (correlation coefficient, R2 = 0.9921). To accommodate spectral distribution differences among multi-source oil samples, a transfer learning framework (Transfer-ResNet) was constructed by freezing lower network layers and fine-tuning deeper residual blocks, thus achieving cross-domain generalization (R2 = 0.9914). Furthermore, Grad-CAM++ interpretability analysis revealed the model's multi-frequency response mechanisms, identifying key molecular features such as C-H/C-C vibrations and CN stretching. This proposed method provides a novel strategy for accurate, interpretable quantitative SERS detection of furfural in transformer oil, demonstrating significant potential for transformer condition assessment.
{"title":"SERS-based quantitative detection of furfural in transformer oil using an improved residual network and transfer learning","authors":"Xia Jie","doi":"10.1016/j.saa.2025.127423","DOIUrl":"10.1016/j.saa.2025.127423","url":null,"abstract":"<div><div>Accurate quantification of furfural concentration in transformer oil is crucial for assessing the aging status of insulating paper; however, conventional quantitative models face significant challenges in generalizing due to interference from complex oil matrices. To address this, we propose a quantitative analytical framework integrating an improved residual network (ResNet) with transfer learning. Initially, a deep convolutional generative adversarial network (DCGAN) was introduced to augment the Raman spectral dataset of furfural, generating high-fidelity spectra (peak signal-to-noise ratio, PSNR = 46.02; structural similarity index, SSIM = 0.98) to mitigate the risk of overfitting due to small sample sizes. Subsequently, an improved ResNet model was developed by simplifying network structure and embedding Dropout regularization, significantly enhancing feature extraction capability and robustness (correlation coefficient, R<sup>2</sup> = 0.9921). To accommodate spectral distribution differences among multi-source oil samples, a transfer learning framework (Transfer-ResNet) was constructed by freezing lower network layers and fine-tuning deeper residual blocks, thus achieving cross-domain generalization (R<sup>2</sup> = 0.9914). Furthermore, Grad-CAM++ interpretability analysis revealed the model's multi-frequency response mechanisms, identifying key molecular features such as C-H/C-C vibrations and C<img>N stretching. This proposed method provides a novel strategy for accurate, interpretable quantitative SERS detection of furfural in transformer oil, demonstrating significant potential for transformer condition assessment.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127423"},"PeriodicalIF":4.6,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036095","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 : 2026-01-08DOI: 10.1016/j.saa.2026.127461
Guo Wei , Rui Wang , Peile Cao , Peng Zhang , Jinhua Li , Lingxin Chen , Zhihua Song
Gentamicin (GENTA) have been extensively used by humans and animals, however, excessive GENTA resulted in environment and food contamination, and finally threatened human health. Therefore, it is very necessary to establish novel method for quantitative determination of GENTA in real samples. In this investigation, carbon dots incorporated with nitrogen and boron elements (N,B-CDs) with large stokes shift (125 nm) and high fluorescence intensity was designed, synthesized and utilized. In the process, 18 μL of the mixed solution was dropped onto the test strip each time; the test strip was tested by a smartphone and/or a miniaturized fluorimeter to achieve red (R), green (G), blue (B) and fluorescence intensity values after 1 min. The color and fluorescence intensity of the mixture changed obviously with gold nanoparticles (AuNPs) and GENTA adding. The limit of detection (LOD) of colorimetric and fluorometric dual-response system for GENTA was 0.30 μmol/L and 14.7 nmol/L, respectively. Furthermore, the selectivity and practicality of the system was assessed for other analytes (metal ions and other antibiotics) and real samples, respectively. The system showed excellent recovery (98.4%–103.9%) and outstanding repeatability (relative standard deviation (RSD), 1.2%–4.0%) for fluorometric determination of GENTA in real samples. Moreover, this system was suitable for colorimetric detection of GENTA (recovery, 94.8%–113.4%, RSD, 1.9%–7.9%). The good properties of N,B-CDs and miniaturized fluorimeter were combined for fluorescence determination of GENTA in real samples. And simple colorimetric detection of GENTA could be realized. In brief, we anticipate that this hybrid system could be useful for rapid and onsite detection of GENTA in environment, food, and pharmaceutical samples.
{"title":"Colorimetric and fluorometric dual-response system for rapid analysis of gentamicin in real samples","authors":"Guo Wei , Rui Wang , Peile Cao , Peng Zhang , Jinhua Li , Lingxin Chen , Zhihua Song","doi":"10.1016/j.saa.2026.127461","DOIUrl":"10.1016/j.saa.2026.127461","url":null,"abstract":"<div><div>Gentamicin (GENTA) have been extensively used by humans and animals, however, excessive GENTA resulted in environment and food contamination, and finally threatened human health. Therefore, it is very necessary to establish novel method for quantitative determination of GENTA in real samples. In this investigation, carbon dots incorporated with nitrogen and boron elements (N,B-CDs) with large stokes shift (125 nm) and high fluorescence intensity was designed, synthesized and utilized. In the process, 18 μL of the mixed solution was dropped onto the test strip each time; the test strip was tested by a smartphone and/or a miniaturized fluorimeter to achieve red (R), green (G), blue (B) and fluorescence intensity values after 1 min. The color and fluorescence intensity of the mixture changed obviously with gold nanoparticles (AuNPs) and GENTA adding. The limit of detection (LOD) of colorimetric and fluorometric dual-response system for GENTA was 0.30 μmol/L and 14.7 nmol/L, respectively. Furthermore, the selectivity and practicality of the system was assessed for other analytes (metal ions and other antibiotics) and real samples, respectively. The system showed excellent recovery (98.4%–103.9%) and outstanding repeatability (relative standard deviation (RSD), 1.2%–4.0%) for fluorometric determination of GENTA in real samples. Moreover, this system was suitable for colorimetric detection of GENTA (recovery, 94.8%–113.4%, RSD, 1.9%–7.9%). The good properties of N,B-CDs and miniaturized fluorimeter were combined for fluorescence determination of GENTA in real samples. And simple colorimetric detection of GENTA could be realized. In brief, we anticipate that this hybrid system could be useful for rapid and onsite detection of GENTA in environment, food, and pharmaceutical samples.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127461"},"PeriodicalIF":4.6,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940375","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 : 2026-01-08DOI: 10.1016/j.saa.2026.127462
Xingyue Li , Zi Wang , Jialin Bai , Botao Yao , Yixiao Dong , Yanni Zhao , Zhiqiang Wang , Ruiting Zhang , Lin Ma , Ke Lin
The aroma of liquor is one of the key indicators used to evaluate the liquor. Therefore, accurately determining the composition and its content of a liquor's aroma is crucial for assess its quality. In this study, Fourier transform infrared difference spectroscopy was used to record the aroma composition of Chinese liquor at room temperature. Through measuring the infrared absorption spectra of the volatiles from liquor and an aqueous ethanol solution, the spectra of the trace chemical compounds in the aroma were obtained using the difference spectroscopy. According to the infrared absorption spectra of standard compounds, the vibrational bands in the IR spectra of the aroma in eight different brands of Chinese liquor were regarded as the molecular vibration from ethyl acetate, ethyl lactate, ethyl caproate, caproic acid and isoamyl alcohol. Using the Lambert Beer's law, the contents of these trace compounds were quantitatively determined to be around 1–6 mg/L. This study demonstrates the difference IR spectroscopy is a powerful tool for assess quality of liquor.
{"title":"The composition and content of trace compounds in the aroma of Chinese liquor by Fourier transform infrared (FTIR) difference spectroscopy","authors":"Xingyue Li , Zi Wang , Jialin Bai , Botao Yao , Yixiao Dong , Yanni Zhao , Zhiqiang Wang , Ruiting Zhang , Lin Ma , Ke Lin","doi":"10.1016/j.saa.2026.127462","DOIUrl":"10.1016/j.saa.2026.127462","url":null,"abstract":"<div><div>The aroma of liquor is one of the key indicators used to evaluate the liquor. Therefore, accurately determining the composition and its content of a liquor's aroma is crucial for assess its quality. In this study, Fourier transform infrared difference spectroscopy was used to record the aroma composition of Chinese liquor at room temperature. Through measuring the infrared absorption spectra of the volatiles from liquor and an aqueous ethanol solution, the spectra of the trace chemical compounds in the aroma were obtained using the difference spectroscopy. According to the infrared absorption spectra of standard compounds, the vibrational bands in the IR spectra of the aroma in eight different brands of Chinese liquor were regarded as the molecular vibration from ethyl acetate, ethyl lactate, ethyl caproate, caproic acid and isoamyl alcohol. Using the Lambert Beer's law, the contents of these trace compounds were quantitatively determined to be around 1–6 mg/L. This study demonstrates the difference IR spectroscopy is a powerful tool for assess quality of liquor.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127462"},"PeriodicalIF":4.6,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976050","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 : 2026-01-07DOI: 10.1016/j.saa.2026.127458
Tingting Lei , Yating Xu , Siyi Tan , Jiafu Xiao , Shaojing Zhao , Minhuan Lan
The widespread use of chlortetracycline (CTC) in agriculture and aquaculture has raised significant concerns regarding environmental contamination and human health risks. There is a critical demand for developing rapid, sensitive, and selective detection techniques for CTC identification. In this study, we introduced a smartphone-integrated ratiometric fluorescent sensor utilizing Al-doped carbon dots (Al-CDs), which were synthesized through a straightforward one-pot hydrothermal method. CTC quenches Al-CDs' fluorescence at 400 nm via the inner filter effect. Concurrently, a distinct fluorescence signal at 500 nm emerged, resulting from the enhanced intrinsic fluorescence of CTC upon its chelation with Al3+ on the surface of Al-CDs. This ratiometric fluorescence spectral response enables a visible color shift from blue to green upon UV irradiation. The constructed sensor achieves a remarkable detection limit of 0.17 μM and displays exceptional specificity toward CTC among other antibiotics, metal ions and amino acids. Successful application in real water samples yielded satisfactory recovery rates (98.5–110.6%), highlighting the potential of this smartphone-integrated platform for on-site and quantitative CTC detection.
{"title":"Smartphone-integrated ratiometric fluorescent sensor based on Al-doped carbon dots for specific detection of chlortetracycline","authors":"Tingting Lei , Yating Xu , Siyi Tan , Jiafu Xiao , Shaojing Zhao , Minhuan Lan","doi":"10.1016/j.saa.2026.127458","DOIUrl":"10.1016/j.saa.2026.127458","url":null,"abstract":"<div><div>The widespread use of chlortetracycline (CTC) in agriculture and aquaculture has raised significant concerns regarding environmental contamination and human health risks. There is a critical demand for developing rapid, sensitive, and selective detection techniques for CTC identification. In this study, we introduced a smartphone-integrated ratiometric fluorescent sensor utilizing Al-doped carbon dots (Al-CDs), which were synthesized through a straightforward one-pot hydrothermal method. CTC quenches Al-CDs' fluorescence at 400 nm via the inner filter effect. Concurrently, a distinct fluorescence signal at 500 nm emerged, resulting from the enhanced intrinsic fluorescence of CTC upon its chelation with Al<sup>3+</sup> on the surface of Al-CDs. This ratiometric fluorescence spectral response enables a visible color shift from blue to green upon UV irradiation. The constructed sensor achieves a remarkable detection limit of 0.17 μM and displays exceptional specificity toward CTC among other antibiotics, metal ions and amino acids. Successful application in real water samples yielded satisfactory recovery rates (98.5–110.6%), highlighting the potential of this smartphone-integrated platform for on-site and quantitative CTC detection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127458"},"PeriodicalIF":4.6,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940378","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 : 2026-01-06DOI: 10.1016/j.saa.2026.127457
Rafael C. Castro, Ricardo N.M.J. Páscoa, João L.M. Santos, David S.M. Ribeiro
Due to the widespread clinical use of their co-formulated form, the simultaneous and accurate determination of amoxicillin (AMX) and clavulanic acid (CLA) in pharmaceutical formulations is essential, calling for the development of simple, rapid, cost-effective, and reliable analytical methodologies. Therefore, an innovative and novel spectrofluorimetric method was developed for the simultaneous determination of both AMX and CLA in pharmaceutical formulations based on a multiplexed detection, using AgInS₂ quantum dots (QDs) capped with mercaptopropionic acid (MPA) as a PL probe, combined with chemometrics. Several QDs were synthesised and evaluated to achieve the highest sensitivity towards both analytes. Different interaction mechanisms were observed for each analyte. A full factorial experimental design was employed to ensure robust results and assess the main effects and their interactions of both analytes. The acquired kinetic fluorescence data were modelled using an unfolded partial least squares (U-PLS) model. The optimisation of the U-PLS models involved the study of different spectral regions. This methodology revealed that the entire spectral region yielded the best results, with accuracies of 2 % and 11 % for AMX and CLA, respectively, in terms of the relative error of prediction (REP). Moreover, this method was compared with the official USP chromatographic method, and no statistically significant differences were observed, thereby validating the precision and reliability of the developed method. This simple, rapid, and cost-effective analytical methodology can serve as a valuable alternative to the official chromatographic method, eliminating the need for toxic solvents.
{"title":"Simultaneous determination of amoxicillin and clavulanic acid using MPA-capped AgInS₂ quantum dots: A fluorescence-based chemometric approach","authors":"Rafael C. Castro, Ricardo N.M.J. Páscoa, João L.M. Santos, David S.M. Ribeiro","doi":"10.1016/j.saa.2026.127457","DOIUrl":"10.1016/j.saa.2026.127457","url":null,"abstract":"<div><div>Due to the widespread clinical use of their co-formulated form, the simultaneous and accurate determination of amoxicillin (AMX) and clavulanic acid (CLA) in pharmaceutical formulations is essential, calling for the development of simple, rapid, cost-effective, and reliable analytical methodologies. Therefore, an innovative and novel spectrofluorimetric method was developed for the simultaneous determination of both AMX and CLA in pharmaceutical formulations based on a multiplexed detection, using AgInS₂ quantum dots (QDs) capped with mercaptopropionic acid (MPA) as a PL probe, combined with chemometrics. Several QDs were synthesised and evaluated to achieve the highest sensitivity towards both analytes. Different interaction mechanisms were observed for each analyte. A full factorial experimental design was employed to ensure robust results and assess the main effects and their interactions of both analytes. The acquired kinetic fluorescence data were modelled using an unfolded partial least squares (U-PLS) model. The optimisation of the U-PLS models involved the study of different spectral regions. This methodology revealed that the entire spectral region yielded the best results, with accuracies of 2 % and 11 % for AMX and CLA, respectively, in terms of the relative error of prediction (REP). Moreover, this method was compared with the official USP chromatographic method, and no statistically significant differences were observed, thereby validating the precision and reliability of the developed method. This simple, rapid, and cost-effective analytical methodology can serve as a valuable alternative to the official chromatographic method, eliminating the need for toxic solvents.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127457"},"PeriodicalIF":4.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940402","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}
Dual-state emission (DSE) luminophores hold great potential in optoelectronics and bioimaging, yet robust strategies for their efficient design remain elusive. Herein, we present a rational DSE design strategy by replacing one phenyl ring of the propeller-shaped triphenylamine (TPA) core with anthracene to extend π-conjugation, while methoxy groups fine-tune the electronic properties. This molecular design ensures sufficient π-π* transitions for high fluorescence in solution, while structural distortion suppresses π-π stacking, synergistically enhancing emission in the solid state. Thus, the resulting luminogens, TPAn and TPAn-OMe, exhibit highly efficient cyan (λem = 459 nm, ΦPL = 73.5 %) and green (λem = 514 nm, ΦPL = 61.2 %) emissions in n-hexane solution and ultrabright green (λem = 511 nm, ΦPL = 77.1 %) and orange-yellow (λem = 567 nm, ΦPL = 69.4 %) emissions in crystals. To our delight, these synergistic effects enable TPAn-OMe to targeted bioimaging of lipid droplets, even at nM concentrations. This strategy provides a versatile blueprint for designing efficient and tunable DSE luminophores across diverse molecular systems.
{"title":"Rigid π-conjugation engineering in twisted molecules for efficient dual-state emission and lipid droplet bioimaging","authors":"Yuanzhuo Zhao , Wei Chen , Jinshan Xu , Hua Zhao , Xiangyu Xiao , Guomin Xia","doi":"10.1016/j.saa.2026.127452","DOIUrl":"10.1016/j.saa.2026.127452","url":null,"abstract":"<div><div>Dual-state emission (DSE) luminophores hold great potential in optoelectronics and bioimaging, yet robust strategies for their efficient design remain elusive. Herein, we present a rational DSE design strategy by replacing one phenyl ring of the propeller-shaped triphenylamine (TPA) core with anthracene to extend π-conjugation, while methoxy groups fine-tune the electronic properties. This molecular design ensures sufficient π-π* transitions for high fluorescence in solution, while structural distortion suppresses π-π stacking, synergistically enhancing emission in the solid state. Thus, the resulting luminogens, TPAn and TPAn-OMe, exhibit highly efficient cyan (λ<sub>em</sub> = 459 nm, Φ<sub>PL</sub> = 73.5 %) and green (λ<sub>em</sub> = 514 nm, Φ<sub>PL</sub> = 61.2 %) emissions in n-hexane solution and ultrabright green (λ<sub>em</sub> = 511 nm, Φ<sub>PL</sub> = 77.1 %) and orange-yellow (λ<sub>em</sub> = 567 nm, Φ<sub>PL</sub> = 69.4 %) emissions in crystals. To our delight, these synergistic effects enable TPAn-OMe to targeted bioimaging of lipid droplets, even at nM concentrations. This strategy provides a versatile blueprint for designing efficient and tunable DSE luminophores across diverse molecular systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127452"},"PeriodicalIF":4.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940438","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 : 2026-01-06DOI: 10.1016/j.saa.2026.127459
Guilin Ding , Xiaoteng Ma , Lingli Wang , Qingqi Tuo , Jiamin Wang , Jinying Liu , Jian Zhang
Alkaline phosphatase is a zinc-based metalloenzyme present in various tissues, and its levels increase in alcoholic liver injury. Herein, we report an enzyme-activatable NIR probe, BDP-R-ALP, that enables highly sensitive and selective detection of alkaline phosphatase activity. At the cellular level, the probe realized real-time imaging of endogenous ALP in ALP-positive HepG2 cells and an alcoholic-liver-disease (ALD) cell model. Furthermore, it enabled tracking of endogenous ALP in a tumor-bearing mouse model. Additionally, two murine models of ALD, simulating hazardous drinking and excessive drinking (a form of alcohol use disorder), were established. BDP-R-ALP allowed non-invasive imaging of alcohol-induced liver injury by reflecting ALP dynamics in these ALD mice, providing a practical tool for ALD diagnosis. Finally, following the administration of a hepatoprotective drug to the model mice, BDP-R-ALP was successfully used to evaluate the therapeutic efficacy of the treatment for ALD.
{"title":"Imaging alkaline phosphatase activity in alcoholic liver disease via a rational-designed NIR fluorogenic probe","authors":"Guilin Ding , Xiaoteng Ma , Lingli Wang , Qingqi Tuo , Jiamin Wang , Jinying Liu , Jian Zhang","doi":"10.1016/j.saa.2026.127459","DOIUrl":"10.1016/j.saa.2026.127459","url":null,"abstract":"<div><div>Alkaline phosphatase is a zinc-based metalloenzyme present in various tissues, and its levels increase in alcoholic liver injury. Herein, we report an enzyme-activatable NIR probe, <strong>BDP-R-ALP</strong>, that enables highly sensitive and selective detection of alkaline phosphatase activity. At the cellular level, the probe realized real-time imaging of endogenous ALP in ALP-positive HepG2 cells and an alcoholic-liver-disease (ALD) cell model. Furthermore, it enabled tracking of endogenous ALP in a tumor-bearing mouse model. Additionally, two murine models of ALD, simulating hazardous drinking and excessive drinking (a form of alcohol use disorder), were established. <strong>BDP-R-ALP</strong> allowed non-invasive imaging of alcohol-induced liver injury by reflecting ALP dynamics in these ALD mice, providing a practical tool for ALD diagnosis. Finally, following the administration of a hepatoprotective drug to the model mice, <strong>BDP-R-ALP</strong> was successfully used to evaluate the therapeutic efficacy of the treatment for ALD.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127459"},"PeriodicalIF":4.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940374","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 : 2026-01-06DOI: 10.1016/j.saa.2025.127426
Meihua Chen, Rui Tu, Xiangjun Mu, Mei-Jin Li
Glutathione (GSH) is a critical intracellular antioxidant. In cancer cells, the overexpression of GSH scavenges reactive oxygen species (ROS) produced during photodynamic therapy (PDT), thereby compromising therapeutic efficacy. To address this limitation, we designed and synthesized a GSH-responsive Ru(II) complex (Ru(phen)2(bpy-nap)(PF6)2) for simultaneous GSH imaging and enhanced PDT. This probe exhibits excellent GSH-sensing performance, including a significant phosphorescence turn-on response and a low detection limit (0.05 μM). It was successfully employed for visualizing both endogenous and exogenous GSH in HepG2 cells by imaging. Furthermore, under 450 nm bandpass xenon lamp irradiation, it demonstrates remarkable photostability and generates both Type I and Type II ROS, leading to potent phototoxicity against cancer cells. Notably, the probe selectively localizes in mitochondria, further enhancing its therapeutic potential. Given these advantages, Ru(phen)2(bpy-nap)(PF6)2 represents a promising dual-functional phosphorescence probe for GSH detection and PDT applications.
{"title":"A GSH-responsive Ru(II) complex: Mitochondria-targeted cell imaging and photodynamic therapy","authors":"Meihua Chen, Rui Tu, Xiangjun Mu, Mei-Jin Li","doi":"10.1016/j.saa.2025.127426","DOIUrl":"10.1016/j.saa.2025.127426","url":null,"abstract":"<div><div>Glutathione (GSH) is a critical intracellular antioxidant. In cancer cells, the overexpression of GSH scavenges reactive oxygen species (ROS) produced during photodynamic therapy (PDT), thereby compromising therapeutic efficacy. To address this limitation, we designed and synthesized a GSH-responsive Ru(II) complex (Ru(phen)<sub>2</sub>(bpy-nap)(PF<sub>6</sub>)<sub>2</sub>) for simultaneous GSH imaging and enhanced PDT. This probe exhibits excellent GSH-sensing performance, including a significant phosphorescence turn-on response and a low detection limit (0.05 μM). It was successfully employed for visualizing both endogenous and exogenous GSH in HepG2 cells by imaging. Furthermore, under 450 nm bandpass xenon lamp irradiation, it demonstrates remarkable photostability and generates both Type I and Type II ROS, leading to potent phototoxicity against cancer cells. Notably, the probe selectively localizes in mitochondria, further enhancing its therapeutic potential. Given these advantages, Ru(phen)<sub>2</sub>(bpy-nap)(PF<sub>6</sub>)<sub>2</sub> represents a promising dual-functional phosphorescence probe for GSH detection and PDT applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127426"},"PeriodicalIF":4.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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