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

SHAP-guided variable selection with radial basis function Kolmogorov–Arnold networks for interpretable infrared spectral quantification 可解释红外光谱量化的径向基函数Kolmogorov-Arnold网络shap引导变量选择

IF 4.8 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-10-12 DOI: 10.1016/j.saa.2026.128963

Xupu Chen, Jiashuo Zhang, Jie Li, Fengxu Yang, Zongda Xie, Junle Wang, Linyan Xia, Zhiqi Gao, Tianyu Li, Qiaoyun Wang

{"title":"SHAP-guided variable selection with radial basis function Kolmogorov–Arnold networks for interpretable infrared spectral quantification","authors":"Xupu Chen, Jiashuo Zhang, Jie Li, Fengxu Yang, Zongda Xie, Junle Wang, Linyan Xia, Zhiqi Gao, Tianyu Li, Qiaoyun Wang","doi":"10.1016/j.saa.2026.128963","DOIUrl":"10.1016/j.saa.2026.128963","url":null,"abstract":"<div><div>Infrared spectral quantification is challenged by high-dimensional inputs, overlapping absorption bands, nonlinear matrix effects, and limited interpretability. This study developed a SHapley Additive exPlanations (SHAP)-guided radial basis function Kolmogorov–Arnold network (RBF-KAN) framework for accurate, compact, and interpretable spectral regression. KAN was first benchmarked against representative nonlinear models on two public near-infrared olive datasets, demonstrating favorable generalization with a compact architecture. Nine KAN edge-function forms were then compared under identical conditions, and RBF-KAN achieved the strongest independent prediction performance, supporting localized nonlinear representation for complex spectra. Although the full-spectrum models were already accurate, SHAP revealed that predictive information was concentrated within limited local spectral regions. Based on the SHAP rankings, the Top-40 and Top-30 variables were retained to reconstruct the olive-fruit and olive-oil models, respectively, while the corresponding hyperparameters were optimized by five-fold cross-validation within the calibration set. The resulting models substantially reduced spectral dimensionality and further improved independent prediction performance. The framework was subsequently extended to whole-blood FTIR-ATR glucose quantification. The Top-23 model achieved a prediction-set <em>Rp</em><sup><em>2</em></sup> of 0.9951 and an <em>RMSEP</em> of 0.1744 mmol/L. Bland–Altman analysis indicated low overall bias, and all 32 independent prediction samples fell within Zone A of the Clarke error grid. These results demonstrate that SHAP-guided RBF-KAN provides an accurate, compact, and interpretable strategy for infrared spectral quantification across food and biomedical matrices.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"367 ","pages":"Article 128963"},"PeriodicalIF":4.8,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149213415","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 NIR fluorescent probe for viscosity detection and its application to spinal cord imaging in mice with multiple sclerosis 一种用于黏度检测的近红外荧光探针及其在多发性硬化小鼠脊髓成像中的应用

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-05-15 Epub Date: 2026-02-06 DOI: 10.1016/j.saa.2026.127547

Chenlong Xiang , Jing Lu , Xue-Fei Wang , Xinyue Zhang , Da-Qi Zhang , Junjian Li

{"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}

引用次数: 0

Three-in-one: A pre-tetrahedral DNA biosensor for vascular endothelial growth factor (VEGF) mRNA detection, imaging, and immobilization 三合一：用于血管内皮生长因子（VEGF） mRNA检测、成像和固定的四面体前DNA生物传感器

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-05-15 Epub Date: 2026-02-05 DOI: 10.1016/j.saa.2026.127557

Xueqing Tao , Shengmei Wang , Ting Zhou , Aidi Tong , Wei Zou , Chunyi Tong , Kun Zhang

{"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}

引用次数: 0

Luminescent sensor based on colloidal Ag2S quantum dots for oxytetracycline detection in milk 胶体Ag2S量子点发光传感器用于牛奶中土霉素的检测

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-05-15 Epub Date: 2026-02-06 DOI: 10.1016/j.saa.2026.127551

T.S. Kondratenko, M.S. Smirnov, I.G. Grevtseva, O.V. Ovchinnikov

{"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}

引用次数: 0

Molecularly imprinted “on-off” ratiometric fluorescence paper-based sensor for rapid and visual detection of sulfamethoxazole 用于磺胺甲恶唑快速和视觉检测的分子印迹“开-关”比率荧光纸传感器

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-05-15 Epub Date: 2026-02-05 DOI: 10.1016/j.saa.2026.127556

Mengyu Su , Zheng Liu , Long Jing , Qirong Lu , Xiangfei Kong , Xiaoling Luo , Guo-Cheng Han

{"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}

引用次数: 0

From spruce packaging waste to fluorescent carbon quantum dots/formaldehyde detection probe: performance and mechanism 从云杉包装废弃物到荧光碳量子点/甲醛检测探针：性能和机理

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-05-14 DOI: 10.1016/j.saa.2026.128070

Ying Li , Lulu Fang , Shiyu Gao , Haifeng Chen , Shenglan Wu , Kai Mao , Wei Zhao , Xu Zhu , Changyan Xu , Li Xu

{"title":"From spruce packaging waste to fluorescent carbon quantum dots/formaldehyde detection probe: performance and mechanism","authors":"Ying Li , Lulu Fang , Shiyu Gao , Haifeng Chen , Shenglan Wu , Kai Mao , Wei Zhao , Xu Zhu , Changyan Xu , Li Xu","doi":"10.1016/j.saa.2026.128070","DOIUrl":"10.1016/j.saa.2026.128070","url":null,"abstract":"<div><div>Formaldehyde (FA) is widely present in drinking water and industrial wastewater and is extremely harmful to human health. Biosensing probes based on biomass carbon quantum dots (CQDs) represent a novel FA detection technique; however, the existing CQDs/FA probes still face technical bottlenecks, such as the inability to achieve visual detection, which seriously restrict its on-site application. In this study, undoped CQDs (S-CQDs), urea-doped CQDs (U-CQDs), <em>O</em>-phenylenediamine-doped CQDs (O-CQDs) and urea/<em>o</em>-phenylenediamine co-doped CQDs (NN-CQDs) were synthesized by a hydrothermal method (180 °C, 10 h) using the waste wood of spruce packaging as a carbon source. The structure and properties of the CQDs, the performance of CQDs/FA probes, the formation mechanism of CQDs and the mechanism of CQDs/FA were discussed. When excited at 365 nm, S-CQDs, U-CQDs, O-CQDs and NN-CQDs emit blue, blue, yellow and white fluorescence, respectively. The detection limit (LOD) of S-CQDs/FA, U-CQDs/FA, O-CQDs/FA and NN-CQDs/FA probe is 0.045, 0.046, 0.026 and 0.0016 mM, respectively. Especially, the NN-CQDs/FA fluorescent probe may have a potentially broad application prospect in the detection of fluoride in water bodies. Its LOD is far lower than the exposure limit set by the World Health Organization (0.00333 mM), as well as the upper limit requirement stipulated in the Hygienic Standard for Drinking Water (GB 5749–2022, China) and the Hygienic Specification for Secondary Water Supply Facilities (GB 17051–1997, China) (0.02997 mM). When FA concentration gradually increases from 0 to 80 mM, the fluorescence of the probe under 365 nm excitation gradually changes from white to blue, cyan, green and yellow.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"361 ","pages":"Article 128070"},"PeriodicalIF":4.6,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147946742","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

Covalent organic framework@metal–organic framework nanohybrid as ratiometric fluorescence sensor for ciprofloxacin determination 共价有机framework@metal -有机骨架纳米杂化物比例荧光传感器用于环丙沙星测定

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-05-05 Epub Date: 2026-01-26 DOI: 10.1016/j.saa.2026.127527

Kosar Noruzi-Ahangar , Yaghoub Sarrafi , Shahram Ghasemi

{"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}

引用次数: 0

Multi-stimuli-responsive lanthanide-based POM-viologen hybrids: Reversible photochromism, thermochromism, electrochromic hydrogels, and fluorescence for inkless printing and UV detection 多刺激响应镧系pom -紫外光杂化物：可逆光致变色，热致变色，电致变色水凝胶，以及用于无墨水印刷和紫外检测的荧光

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-05-05 Epub Date: 2026-01-25 DOI: 10.1016/j.saa.2026.127523

Yuzhu Sun, Mengle Yang, Jun Ying, Aixiang Tian

{"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}

引用次数: 0

Raman spectroscopy with machine-learning classification for the prediction of stereotactic radiotherapy induced treatment toxicity in high-risk localised prostate cancer 拉曼光谱与机器学习分类预测立体定向放疗诱导的高风险局部前列腺癌治疗毒性。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-05-05 Epub Date: 2026-01-29 DOI: 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

{"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}

引用次数: 0

Macroscopic and microscopic investigation of adsorption mechanisms of phenanthrene and its derivatives on polyacrylonitrile microplastics 菲及其衍生物在聚丙烯腈微塑料上吸附机理的宏观和微观研究。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-05-05 Epub Date: 2026-02-08 DOI: 10.1016/j.saa.2026.127563

Jiyuan He , Jia Long , Renjie Yang, Guimei Dong, Chongyi Jiang, Xi Li, Changqing Li, Yufei Wu

{"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}

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