Pub Date : 2026-05-15Epub Date: 2026-02-06DOI: 10.1016/j.saa.2026.127547
Chenlong Xiang , Jing Lu , Xue-Fei Wang , Xinyue Zhang , Da-Qi Zhang , Junjian Li
Cellular microenvironment viscosity, as a key biophysical parameter, is significantly associated with disease processes such as tumors, atherosclerosis, and multiple sclerosis (MS). The core pathological mechanism of MS involves neuroinflammation-mediated demyelination and axonal degeneration, which ultimately leads to multi-system neurological dysfunction. In this study, we developed a novel near-infrared fluorescent probe, CABT (based on a dimethylaminobenzene-benzothiazole dye), which achieves viscosity-responsive fluorescence enhancement through an intramolecular single-bond rotationally restricted mechanism. With high selectivity, deep tissue penetration and low background interference properties, the probe was successfully applied to HT22 cell imaging and visualization of LPS-activated BV2 microglia. The probe also enables the detection of inflammatory infiltration in experimental autoimmune encephalomyelitis (EAE) models, providing a novel molecular tool for early diagnosis and treatment of MS.
{"title":"A NIR fluorescent probe for viscosity detection and its application to spinal cord imaging in mice with multiple sclerosis","authors":"Chenlong Xiang , Jing Lu , Xue-Fei Wang , Xinyue Zhang , Da-Qi Zhang , Junjian Li","doi":"10.1016/j.saa.2026.127547","DOIUrl":"10.1016/j.saa.2026.127547","url":null,"abstract":"<div><div>Cellular microenvironment viscosity, as a key biophysical parameter, is significantly associated with disease processes such as tumors, atherosclerosis, and multiple sclerosis (MS). The core pathological mechanism of MS involves neuroinflammation-mediated demyelination and axonal degeneration, which ultimately leads to multi-system neurological dysfunction. In this study, we developed a novel near-infrared fluorescent probe, <strong>CABT</strong> (based on a dimethylaminobenzene-benzothiazole dye), which achieves viscosity-responsive fluorescence enhancement through an intramolecular single-bond rotationally restricted mechanism. With high selectivity, deep tissue penetration and low background interference properties, the probe was successfully applied to HT22 cell imaging and visualization of LPS-activated BV2 microglia. The probe also enables the detection of inflammatory infiltration in experimental autoimmune encephalomyelitis (EAE) models, providing a novel molecular tool for early diagnosis and treatment of MS.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"353 ","pages":"Article 127547"},"PeriodicalIF":4.6,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147094","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 : 2026-05-15Epub Date: 2026-02-05DOI: 10.1016/j.saa.2026.127557
Xueqing Tao , Shengmei Wang , Ting Zhou , Aidi Tong , Wei Zou , Chunyi Tong , Kun Zhang
Vascular endothelial growth factor (VEGF) mRNA has garnered widespread attention as an important biomarker for disease diagnosis and treatment. However, the rapid and sensitive monitoring of its expression levels remains challenging. Herein, we have developed a pre-tetrahedral DNA (pre-TDN) biosensor for in vitro detection, in situ imaging and immobilization of VEGF mRNA. The pre-TDN biosensor was composed of a FAM-labeled pre-TDN structure and a short DABCYL-labeled DNA strand. The pre-TDN structure was self-assembled from three of the four tetrahedral DNA strand typically forming a tetrahedral DNA nanostructure. The presence of VEGF mRNA as the fourth strand completes the assembly into a tetrahedral nanostructure, leading to fluorescence emission. This biosensor has a limit of detection (LOD) of 1.01 nM. In addition, it enables intracellular specific imaging while simultaneously suppressing VEGF mRNA expression, extending therapeutic possibilities for related diseases. In conclusion, the pre-TDN biosensor for VEGF mRNA detection system provides a general analytical idea for the detection of other mRNAs, which is expected to be applied to the diagnosis and treatment of clinical diseases.
{"title":"Three-in-one: A pre-tetrahedral DNA biosensor for vascular endothelial growth factor (VEGF) mRNA detection, imaging, and immobilization","authors":"Xueqing Tao , Shengmei Wang , Ting Zhou , Aidi Tong , Wei Zou , Chunyi Tong , Kun Zhang","doi":"10.1016/j.saa.2026.127557","DOIUrl":"10.1016/j.saa.2026.127557","url":null,"abstract":"<div><div>Vascular endothelial growth factor (VEGF) mRNA has garnered widespread attention as an important biomarker for disease diagnosis and treatment. However, the rapid and sensitive monitoring of its expression levels remains challenging. Herein, we have developed a pre-tetrahedral DNA (pre-TDN) biosensor for in vitro detection, in situ imaging and immobilization of VEGF mRNA. The pre-TDN biosensor was composed of a FAM-labeled pre-TDN structure and a short DABCYL-labeled DNA strand. The pre-TDN structure was self-assembled from three of the four tetrahedral DNA strand typically forming a tetrahedral DNA nanostructure. The presence of VEGF mRNA as the fourth strand completes the assembly into a tetrahedral nanostructure, leading to fluorescence emission. This biosensor has a limit of detection (LOD) of 1.01 nM. In addition, it enables intracellular specific imaging while simultaneously suppressing VEGF mRNA expression, extending therapeutic possibilities for related diseases. In conclusion, the pre-TDN biosensor for VEGF mRNA detection system provides a general analytical idea for the detection of other mRNAs, which is expected to be applied to the diagnosis and treatment of clinical diseases.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"353 ","pages":"Article 127557"},"PeriodicalIF":4.6,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147095","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 : 2026-05-15Epub Date: 2026-02-06DOI: 10.1016/j.saa.2026.127551
T.S. Kondratenko, M.S. Smirnov, I.G. Grevtseva, O.V. Ovchinnikov
The paper presents the study results of luminescent sensor, based on colloidal AgS quantum dots, passivated with L-cysteine molecules (AgS/L-Cys QDs) for oxytetracycline (OTC) detection in raw milk. Its work is based on QDs luminescence quenching in the spectral region, which is free from the intrinsic luminescence of the raw milk and OTC (725 nm). A working sensor mechanism was proposed. It is based on the formation of a non-luminescent complex with charge transfer between OTC and AgS/L-Cys QDs due to binding the antibiotic with passivator. The sensor parameters were established. The limit of detection (LOD) is 0.53 M in milk, limit of quantitative detection (LOQ) is 1.16 M, linear range is 0–20 M. These parameters are comparable with known luminescent sensor analogs for raw milk.
{"title":"Luminescent sensor based on colloidal Ag2S quantum dots for oxytetracycline detection in milk","authors":"T.S. Kondratenko, M.S. Smirnov, I.G. Grevtseva, O.V. Ovchinnikov","doi":"10.1016/j.saa.2026.127551","DOIUrl":"10.1016/j.saa.2026.127551","url":null,"abstract":"<div><div>The paper presents the study results of luminescent sensor, based on colloidal Ag<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S quantum dots, passivated with L-cysteine molecules (Ag<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S/L-Cys QDs) for oxytetracycline (OTC) detection in raw milk. Its work is based on QDs luminescence quenching in the spectral region, which is free from the intrinsic luminescence of the raw milk and OTC (725 nm). A working sensor mechanism was proposed. It is based on the formation of a non-luminescent complex with charge transfer between OTC and Ag<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S/L-Cys QDs due to binding the antibiotic with passivator. The sensor parameters were established. The limit of detection (LOD) is 0.53 <span><math><mi>μ</mi></math></span>M in milk, limit of quantitative detection (LOQ) is 1.16 <span><math><mi>μ</mi></math></span>M, linear range is 0–20 <span><math><mi>μ</mi></math></span>M. These parameters are comparable with known luminescent sensor analogs for raw milk.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"353 ","pages":"Article 127551"},"PeriodicalIF":4.6,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147096","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 : 2026-05-15Epub Date: 2026-02-05DOI: 10.1016/j.saa.2026.127556
Mengyu Su , Zheng Liu , Long Jing , Qirong Lu , Xiangfei Kong , Xiaoling Luo , Guo-Cheng Han
The overuse of sulfonamide drugs has led to serious ecological problems. A “on-off” ratiometric fluorescence paper-based sensor was developed based on molecularly imprinted polymers (MIPs).This sensor integrates the high specificity of the MIP with the high sensitivity and visual detection capabilities of ratiometric fluorescence and has significant advantages in terms of detection limit and anti-interference ability for the detection of sulfamethoxazole (SMZ) residues in animal-derived foods. A visual detection system was established by coupling the sensor with a smartphone. The results showed that a linear relationship was observed between the SMZ concentration in the range of 0.01–20.00 μM and the fluorescence intensity ratio (F630/F550) (R2 = 0.9970). The detection limit was determined to be 67.9 nM. The spiked recovery rates ranged from 94.30% to 101.06%, with a relative standard deviation of less than 3.02%. The developed method has the advantages of simple operation and low cost, providing a feasible solution for the rapid detection of sulfonamide drug residues and having a promising practical application prospect.
{"title":"Molecularly imprinted “on-off” ratiometric fluorescence paper-based sensor for rapid and visual detection of sulfamethoxazole","authors":"Mengyu Su , Zheng Liu , Long Jing , Qirong Lu , Xiangfei Kong , Xiaoling Luo , Guo-Cheng Han","doi":"10.1016/j.saa.2026.127556","DOIUrl":"10.1016/j.saa.2026.127556","url":null,"abstract":"<div><div>The overuse of sulfonamide drugs has led to serious ecological problems. A “on-off” ratiometric fluorescence paper-based sensor was developed based on molecularly imprinted polymers (MIPs).This sensor integrates the high specificity of the MIP with the high sensitivity and visual detection capabilities of ratiometric fluorescence and has significant advantages in terms of detection limit and anti-interference ability for the detection of sulfamethoxazole (SMZ) residues in animal-derived foods. A visual detection system was established by coupling the sensor with a smartphone. The results showed that a linear relationship was observed between the SMZ concentration in the range of 0.01–20.00 μM and the fluorescence intensity ratio (F<sub>630</sub>/F<sub>550</sub>) (R<sup>2</sup> = 0.9970). The detection limit was determined to be 67.9 nM. The spiked recovery rates ranged from 94.30% to 101.06%, with a relative standard deviation of less than 3.02%. The developed method has the advantages of simple operation and low cost, providing a feasible solution for the rapid detection of sulfonamide drug residues and having a promising practical application prospect.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"353 ","pages":"Article 127556"},"PeriodicalIF":4.6,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147097","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}
Ciprofloxacin (CIP) is an effective and widely used antibiotic against various bacterial infections. However, its excessive presence in the environment and animal-derived food products poses significant risks to human health and ecological systems. Therefore, the development of sensitive, selective, and reliable detection methods for CIP determination is essential. In this work, the feasibility of fabricating a ratiometric fluorescence probe based on Schiff network-1 (SNW-1) and MIL-101-NH2 nanohybrid was investigated. The formation of covalent organic framework@metal–organic framework (COF@MOF) mesoporous nanohybrid effectively suppressed the aggregation-induced quenching (ACQ) of SNW-1, resulting in strong dual emission peaks at 465 and 537 nm. The SNW-1@MIL-101-NH2 nanohybrid with a large number of functional groups, high porosity and specific surface area can improve the sensitivity and selectivity of probe for CIP determination. The sensor provides excellent analytical performance for the determination of CIP, with low limits of detection of 0.0020 and 0.092 μM across two linear ranges. SNW-1@MIL-101-NH2 enhances the fluorescence intensity for CIP determination through ratiometric strategy and provides higher sensitivity than SNW-1 or MIL-101-NH2. The probe can successfully determine CIP in human blood samples and achieved satisfactory recovery with low relative standard deviation (RSD), highlighting its potential for practical biomedical and environmental applications.
{"title":"Covalent organic framework@metal–organic framework nanohybrid as ratiometric fluorescence sensor for ciprofloxacin determination","authors":"Kosar Noruzi-Ahangar , Yaghoub Sarrafi , Shahram Ghasemi","doi":"10.1016/j.saa.2026.127527","DOIUrl":"10.1016/j.saa.2026.127527","url":null,"abstract":"<div><div>Ciprofloxacin (CIP) is an effective and widely used antibiotic against various bacterial infections. However, its excessive presence in the environment and animal-derived food products poses significant risks to human health and ecological systems. Therefore, the development of sensitive, selective, and reliable detection methods for CIP determination is essential. In this work, the feasibility of fabricating a ratiometric fluorescence probe based on Schiff network-1 (SNW-1) and MIL-101-NH<sub>2</sub> nanohybrid was investigated. The formation of covalent organic framework@metal–organic framework (COF@MOF) mesoporous nanohybrid effectively suppressed the aggregation-induced quenching (ACQ) of SNW-1, resulting in strong dual emission peaks at 465 and 537 nm. The SNW-1@MIL-101-NH<sub>2</sub> nanohybrid with a large number of functional groups, high porosity and specific surface area can improve the sensitivity and selectivity of probe for CIP determination. The sensor provides excellent analytical performance for the determination of CIP, with low limits of detection of 0.0020 and 0.092 μM across two linear ranges. SNW-1@MIL-101-NH<sub>2</sub> enhances the fluorescence intensity for CIP determination through ratiometric strategy and provides higher sensitivity than SNW-1 or MIL-101-NH<sub>2</sub>. The probe can successfully determine CIP in human blood samples and achieved satisfactory recovery with low relative standard deviation (RSD), highlighting its potential for practical biomedical and environmental applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127527"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076349","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 : 2026-05-05Epub Date: 2026-01-25DOI: 10.1016/j.saa.2026.127523
Yuzhu Sun, Mengle Yang, Jun Ying, Aixiang Tian
In this work, three multi-stimuli-responsive polyoxometalate-viologen-lanthanide (POM-Viologen-Ln) compounds, (Bz2Bipy)1.5[Ln(H2O)3(TeMo6O24)]·DMA·xH2O (x = 1.5, Ln = Sm (1); x = 2, Ln = Eu (2), Tb (3); Bz2Bipy·Cl2 = 1,1′-dibenzyl-[4,4′-bipyridine]-1,1′-diium dichloride) were synthesized via a solvothermal method and characterized structurally using single-crystal X-ray diffraction. These compounds exhibit rapid and reversible photochromism and thermochromism, which are attributed to photo−/thermo-induced electron transfer. This process generates viologen free radicals, as evidenced by UV–Vis, EPR, and XPS analyses. The hydrogels incorporating these compounds exhibit good electrochromic performance, characterized by high optical contrast, fast switching, and high coloration efficiency. Compounds 1–3 exhibit strong lanthanide emissions that are dynamically tunable via light irradiation. Furthermore, the mixed matrix films containing compounds 1–3 demonstrate potential for inkless printing and UV detection. The systematic strategy paves the way for developing multi-stimuli-responsive materials with superior performance and a broader application scope.
{"title":"Multi-stimuli-responsive lanthanide-based POM-viologen hybrids: Reversible photochromism, thermochromism, electrochromic hydrogels, and fluorescence for inkless printing and UV detection","authors":"Yuzhu Sun, Mengle Yang, Jun Ying, Aixiang Tian","doi":"10.1016/j.saa.2026.127523","DOIUrl":"10.1016/j.saa.2026.127523","url":null,"abstract":"<div><div>In this work, three multi-stimuli-responsive polyoxometalate-viologen-lanthanide (POM-Viologen-Ln) compounds, (Bz<sub>2</sub>Bipy)<sub>1.5</sub>[Ln(H<sub>2</sub>O)<sub>3</sub>(TeMo<sub>6</sub>O<sub>24</sub>)]·DMA·xH<sub>2</sub>O (x = 1.5, Ln = Sm (<strong>1</strong>); x = 2, Ln = Eu (<strong>2</strong>), Tb (<strong>3</strong>); Bz<sub>2</sub>Bipy·Cl<sub>2</sub> = 1,1′-dibenzyl-[4,4′-bipyridine]-1,1′-diium dichloride) were synthesized via a solvothermal method and characterized structurally using single-crystal X-ray diffraction. These compounds exhibit rapid and reversible photochromism and thermochromism, which are attributed to photo−/thermo-induced electron transfer. This process generates viologen free radicals, as evidenced by UV–Vis, EPR, and XPS analyses. The hydrogels incorporating these compounds exhibit good electrochromic performance, characterized by high optical contrast, fast switching, and high coloration efficiency. Compounds <strong>1</strong>–<strong>3</strong> exhibit strong lanthanide emissions that are dynamically tunable via light irradiation. Furthermore, the mixed matrix films containing compounds <strong>1</strong>–<strong>3</strong> demonstrate potential for inkless printing and UV detection. The systematic strategy paves the way for developing multi-stimuli-responsive materials with superior performance and a broader application scope.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127523"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076497","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 : 2026-05-05Epub Date: 2026-01-29DOI: 10.1016/j.saa.2026.127529
Jade F. Monaghan , Daniel Cullen , Dinesh K.R. Medipally , Rahul Suresh , Kelly M. Redmond , Ciaran Fairmichael , Suneil Jain , Aidan D. Meade , Fiona M. Lyng
Radiotherapy can lead to late-onset toxicity, to varying extents between individuals due to differences in radiosensitivity. Predicting which patients are most at risk is key to augmenting the therapeutic window. However, the underlying biological mechanisms remain poorly understood, and current experimental methods often lack clinical applicability. This study employs Raman spectroscopy to analyse biochemical profiles in peripheral lymphocytes and plasma, aiming to monitor radiotherapeutic response and predict intrinsic radiosensitivity in high-risk localised prostate cancer patients treated with stereotactic radiotherapy. Partial-least squares discriminant analysis classification of Raman spectra at baseline (n = 20) from post-hormone therapy (n = 19), mid-treatment (pre-4th fraction; n = 21) and 3-months after treatment (n = 18) returned mean area under the curve values ranging from 0.88 to 0.93. Ensemble classifiers applied to imbalanced late toxicity datasets (grade 0–1, n = 16; grade 2+, n = 4) yielded mean F1 scores of 0.74 (random forest, lymphocytes) and 0.69 (AdaBoost, plasma); metrics based on best performing model for minority-class. Classical least squares lymphocyte and plasma toxicity models identified major concentration differences in amino acids, proteins, lipids, DNA and related biomolecules (p < 0.05). These findings demonstrate the potential of Raman spectroscopy as a minimally invasive, objective tool for classifying blood-based biochemical profiles across radiotherapy treatment time points and distinguishing patients with late grade 0–1 and grade 2+ toxicity.
{"title":"Raman spectroscopy with machine-learning classification for the prediction of stereotactic radiotherapy induced treatment toxicity in high-risk localised prostate cancer","authors":"Jade F. Monaghan , Daniel Cullen , Dinesh K.R. Medipally , Rahul Suresh , Kelly M. Redmond , Ciaran Fairmichael , Suneil Jain , Aidan D. Meade , Fiona M. Lyng","doi":"10.1016/j.saa.2026.127529","DOIUrl":"10.1016/j.saa.2026.127529","url":null,"abstract":"<div><div>Radiotherapy can lead to late-onset toxicity, to varying extents between individuals due to differences in radiosensitivity. Predicting which patients are most at risk is key to augmenting the therapeutic window. However, the underlying biological mechanisms remain poorly understood, and current experimental methods often lack clinical applicability. This study employs Raman spectroscopy to analyse biochemical profiles in peripheral lymphocytes and plasma, aiming to monitor radiotherapeutic response and predict intrinsic radiosensitivity in high-risk localised prostate cancer patients treated with stereotactic radiotherapy. Partial-least squares discriminant analysis classification of Raman spectra at baseline (<em>n</em> = 20) from post-hormone therapy (<em>n</em> = 19), mid-treatment (pre-4<sup>th</sup> fraction; <em>n</em> = 21) and 3-months after treatment (<em>n</em> = 18) returned mean area under the curve values ranging from 0.88 to 0.93. Ensemble classifiers applied to imbalanced late toxicity datasets (grade 0–1, <em>n</em> = 16; grade 2+, <em>n</em> = 4) yielded mean F1 scores of 0.74 (random forest, lymphocytes) and 0.69 (AdaBoost, plasma); metrics based on best performing model for minority-class. Classical least squares lymphocyte and plasma toxicity models identified major concentration differences in amino acids, proteins, lipids, DNA and related biomolecules (<em>p</em> < 0.05). These findings demonstrate the potential of Raman spectroscopy as a minimally invasive, objective tool for classifying blood-based biochemical profiles across radiotherapy treatment time points and distinguishing patients with late grade 0–1 and grade 2+ toxicity.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127529"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146128148","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 : 2026-05-05Epub Date: 2026-02-08DOI: 10.1016/j.saa.2026.127563
Jiyuan He , Jia Long , Renjie Yang, Guimei Dong, Chongyi Jiang, Xi Li, Changqing Li, Yufei Wu
To investigate the adsorption behavior and molecular mechanisms of polyacrylonitrile (PAN) microplastics (MPs) toward phenanthrene (PHE) and its four derivatives: PHE-CH3, PHE-CHO, PHECl, and PHE-NO2, the adsorption kinetics, isotherms, and interaction mechanisms of the above five target pollutants were systematically studied and compared by macroscopic adsorption experiments combined with microscopic spectral technology. The results showed that the adsorption capacity of PAN for the target pollutants follows the order: PHE-NO2 > PHE-Cl > PHE-CH3 > PHE-CHO > PHE, and the adsorption process reached equilibrium within 8 h. Kinetic and isotherm models further revealed that the type of derivatives had a significant impact on the adsorption behavior: PHE, PHE-CHO, PHECl, and PHE-NO2 were mainly adsorbed through chemical adsorption, while the adsorption of PHE-CH3 was dominated primarily by physical diffusion. Fourier transform infrared spectroscopy and two-dimensional correlation spectroscopic analyses revealed that different derivatives regulated intermolecular forces such as hydrophobic interactions, hydrogen bonding, halogen bonding, and π-π stacking, thereby governing the adsorption pathways and efficiency. This study provides theoretical insights at the mechanistic level for understanding the combined pollution behavior of MPs and PHE and its derivatives, offering important reference value for ecological risk assessment.
{"title":"Macroscopic and microscopic investigation of adsorption mechanisms of phenanthrene and its derivatives on polyacrylonitrile microplastics","authors":"Jiyuan He , Jia Long , Renjie Yang, Guimei Dong, Chongyi Jiang, Xi Li, Changqing Li, Yufei Wu","doi":"10.1016/j.saa.2026.127563","DOIUrl":"10.1016/j.saa.2026.127563","url":null,"abstract":"<div><div>To investigate the adsorption behavior and molecular mechanisms of polyacrylonitrile (PAN) microplastics (MPs) toward phenanthrene (PHE) and its four derivatives: PHE-CH<sub>3</sub>, PHE-CHO, PHE<img>Cl, and PHE-NO<sub>2</sub>, the adsorption kinetics, isotherms, and interaction mechanisms of the above five target pollutants were systematically studied and compared by macroscopic adsorption experiments combined with microscopic spectral technology. The results showed that the adsorption capacity of PAN for the target pollutants follows the order: PHE-NO<sub>2</sub> > PHE-Cl > PHE-CH<sub>3</sub> > PHE-CHO > PHE, and the adsorption process reached equilibrium within 8 h. Kinetic and isotherm models further revealed that the type of derivatives had a significant impact on the adsorption behavior: PHE, PHE-CHO, PHE<img>Cl, and PHE-NO<sub>2</sub> were mainly adsorbed through chemical adsorption, while the adsorption of PHE-CH<sub>3</sub> was dominated primarily by physical diffusion. Fourier transform infrared spectroscopy and two-dimensional correlation spectroscopic analyses revealed that different derivatives regulated intermolecular forces such as hydrophobic interactions, hydrogen bonding, halogen bonding, and π-π stacking, thereby governing the adsorption pathways and efficiency. This study provides theoretical insights at the mechanistic level for understanding the combined pollution behavior of MPs and PHE and its derivatives, offering important reference value for ecological risk assessment.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127563"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146183863","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}
Silver nanoparticles (AgNPs) deposited in polydimethylsiloxane (PDMS) films has recently received significant attention for the fabrication of SERS substrates, but, conventional deposition of AgNPs on PDMS requires complex, additional post-synthesis steps. This work presents a novel, single-step, and in-situ synthesis of flexible PDMS films with incorporated AgNPs for Raman-SERS applications. The method involves an AgNPs phase transfer from aqueous colloid to a dichloromethane (DCM) organic phase, which is then used as the solvent during PDMS synthesis. UV–Vis spectroscopy results show a maximum transference using a minimum volume of DCM and centrifugation of the colloid. Given its historical and cultural relevance as a colorant in diverse artefacts and ancient codices made of cellulose paper, the common dye, annatto, impregnated in paper, was used as an analyte model to evaluate the SERS performance of PDMS-AgNPs films in Raman spectroscopy, using 785 and 532 nm lasers, along with different concentrations of aqueous annatto extracts (0.01, 0.1, 0.125, 0.25, 0.5, and 1% w/V). The results demonstrated a significant enhancement in the intensity of the characteristic peaks of bixin (the main component of annatto), especially in extracts of low concentration (0.125 and 0.25% w/V) when the PDMS-AgNPs nanocomposite films synthesized with the AgNPs transferred using a minimum volume of DCM and centrifugation were used.
{"title":"Transfer of silver nanoparticles (AgNPs) to dichloromethane for single-step and in-situ synthesis of PDMS-AgNPs nanocomposites for SERS analysis","authors":"Valentina Aguilar-Melo , Rodrigo Jesús Rojas-Carenzo , Ildefonso Esteban Pech-Pech , Ángel Adrián Bacelis-Jiménez , Alejandro Ávila-Ortega , William Alejandro Talavera-Pech","doi":"10.1016/j.saa.2026.127524","DOIUrl":"10.1016/j.saa.2026.127524","url":null,"abstract":"<div><div>Silver nanoparticles (AgNPs) deposited in polydimethylsiloxane (PDMS) films has recently received significant attention for the fabrication of SERS substrates, but, conventional deposition of AgNPs on PDMS requires complex, additional post-synthesis steps. This work presents a novel, single-step, and in-situ synthesis of flexible PDMS films with incorporated AgNPs for Raman-SERS applications. The method involves an AgNPs phase transfer from aqueous colloid to a dichloromethane (DCM) organic phase, which is then used as the solvent during PDMS synthesis. UV–Vis spectroscopy results show a maximum transference using a minimum volume of DCM and centrifugation of the colloid. Given its historical and cultural relevance as a colorant in diverse artefacts and ancient codices made of cellulose paper, the common dye, annatto, impregnated in paper, was used as an analyte model to evaluate the SERS performance of PDMS-AgNPs films in Raman spectroscopy, using 785 and 532 nm lasers, along with different concentrations of aqueous annatto extracts (0.01, 0.1, 0.125, 0.25, 0.5, and 1% <em>w</em>/<em>V</em>). The results demonstrated a significant enhancement in the intensity of the characteristic peaks of bixin (the main component of annatto), especially in extracts of low concentration (0.125 and 0.25% <em>w</em>/<em>V</em>) when the PDMS-AgNPs nanocomposite films synthesized with the AgNPs transferred using a minimum volume of DCM and centrifugation were used.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127524"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076491","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 : 2026-05-05Epub Date: 2026-02-04DOI: 10.1016/j.saa.2026.127554
Yubo Zhao , Jie Zhan , Jinling Chen , Zeyuan Zhang , Yitong Wu , Tao Yu
To address the limitations of conventional and remote-sensing-based water quality monitoring, this study developed a proximal spectral sensing system incorporating 12 configurable spectral bands and coupled it with an adaptive ensemble regression framework to achieve continuous, non-contact retrieval of turbidity (Tur), chlorophyll-a (Chla), chemical oxygen demand (COD), and dissolved oxygen (DO). The proposed approach integrated an abnormal spectral curves removal framework, feature augmentation, and Recursive Feature Elimination with Cross-Validation (RFECV), and constructed a dynamic model pool consisting of heterogeneous base learners, including Random Forest Regression (RFR), Gradient Boosting Regression (GBR), Gaussian Process Regression (GPR), and k-Nearest Neighbor Regression (KNNR), together with two ensemble strategies, namely weighted averaging and stacking. The results demonstrated that the optimal models achieve high predictive accuracy on the test set, with coefficients of determination () of 0.988 for Tur, 0.814 for Chla, 0.882 for COD, and 0.833 for DO. Except for COD, the mean absolute percentage errors (MAPE) of the remaining three parameters were all below 10%. Ensemble strategies showed clear advantages for non-optically active parameters, whereas well-tuned tree-based base learners performed better for optically active parameters. In addition, the models maintained strong robustness against Gaussian noise and performed stably with limited training data, effectively tracking both sudden fluctuations and long-term trends in water quality. Overall, this study provides a stable and low-cost solution for high-frequency, continuous surface water quality monitoring.
{"title":"Predicting water quality parameters using proximal spectral sensing technology and adaptive ensemble regression","authors":"Yubo Zhao , Jie Zhan , Jinling Chen , Zeyuan Zhang , Yitong Wu , Tao Yu","doi":"10.1016/j.saa.2026.127554","DOIUrl":"10.1016/j.saa.2026.127554","url":null,"abstract":"<div><div>To address the limitations of conventional and remote-sensing-based water quality monitoring, this study developed a proximal spectral sensing system incorporating 12 configurable spectral bands and coupled it with an adaptive ensemble regression framework to achieve continuous, non-contact retrieval of turbidity (Tur), chlorophyll-a (Chla), chemical oxygen demand (COD), and dissolved oxygen (DO). The proposed approach integrated an abnormal spectral curves removal framework, feature augmentation, and Recursive Feature Elimination with Cross-Validation (RFECV), and constructed a dynamic model pool consisting of heterogeneous base learners, including Random Forest Regression (RFR), Gradient Boosting Regression (GBR), Gaussian Process Regression (GPR), and k-Nearest Neighbor Regression (KNNR), together with two ensemble strategies, namely weighted averaging and stacking. The results demonstrated that the optimal models achieve high predictive accuracy on the test set, with coefficients of determination (<span><math><msup><mi>R</mi><mn>2</mn></msup></math></span>) of 0.988 for Tur, 0.814 for Chla, 0.882 for COD, and 0.833 for DO. Except for COD, the mean absolute percentage errors (MAPE) of the remaining three parameters were all below 10%. Ensemble strategies showed clear advantages for non-optically active parameters, whereas well-tuned tree-based base learners performed better for optically active parameters. In addition, the models maintained strong robustness against Gaussian noise and performed stably with limited training data, effectively tracking both sudden fluctuations and long-term trends in water quality. Overall, this study provides a stable and low-cost solution for high-frequency, continuous surface water quality monitoring.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127554"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146159638","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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