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

{"title":"Unveiling versatile properties of a N,N′-bis(biphenyl)amino tailored stilbene-terpyridyl conjugate and its multifunctional role in fluorescence sensing","authors":"Amit Sil,&nbsp;Suman Dolai,&nbsp;Chhanda Mondal,&nbsp;Sanjib K. Patra","doi":"10.1016/j.saa.2025.126595","DOIUrl":"10.1016/j.saa.2025.126595","url":null,"abstract":"<div><div>Design and development of a multifunctional donor-π-acceptor type stilbene-<em>N</em>,<em>N</em>′-bis(biphenyl) conjugated terpyridine, 4′-(4-{2-[4-(dibiphenyl-4-ylamino)]phenyl-ethenyl}phenyl)-2,2′:6′,2″-terpyridine, has been accomplished and unequivocally characterized. The emissive push-pull congener exhibits fascinating photophysical features including solvatochromism and vapochromism, enabling detection of selective volatile organic compounds (VOCs). Not only that, remarkable chemosensing properties for explosive nitroaromatics (NACs) and Cu²⁺ ions are also displayed. It can effectively detect picric acid (PA) in ppm level in solution through photo-induced electron transfer (PET) quenching process. More importantly, trace detection of PA vapor is also demonstrated as visualized by bare eyes. Additionally, the probe has a high selectivity towards hazardous Cu²⁺ with detection limit in ppb level. Moreover, an IMPLICATION molecular logic gate is constructed to achieve ON/OFF/ON behavior utilizing Cu²⁺ and S²⁻ as inputs and fluorescence response as the output. Lastly, as a prospective onsite detection kit, the test paper experiment shows the practical usefulness of the probe for the quick and apparent detection of Cu²⁺. Thus, the designed stilbene-<em>N</em>,<em>N</em>′-bis(biphenyl) conjugated terpyridine truly acts as a multifunctional single molecule.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126595"},"PeriodicalIF":4.3,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535742","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}

{"title":"First reported high-resolution far-infrared spectral study of the CCO-bending mode of ethyl alcohol (CH3CH2OH), using synchrotron radiation","authors":"Indranath Mukhopadhyay","doi":"10.1016/j.saa.2025.126600","DOIUrl":"10.1016/j.saa.2025.126600","url":null,"abstract":"<div><div>In this work, the high-resolution (0.0002 cm⁻¹) far-infrared (FIR) Fourier transform spectrum corresponding to the CCO-bending band, centered around 420 cm-1, has been recorded using the Synchrotron radiation-assisted Fourier transform spectrometer at the Canadian Light Sources under various physical conditions. The spectrum used in this work was recorded at a lower temperature of −60 degrees C and demonstrates a high signal-to-noise (S/N) ratio. This made it possible to identify weak transition lines. The spectrum exhibits a typical parallel band structure, characterized by a well-defined Q-branch at approximately 420 cm-1, with P- and R-branches on either side. The complete spectrum in the range of 50–1200 cm-1 was covered in various runs under varied physical conditions, as discussed in detail in a later section. The spectra have been arranged in Loomis-Wood type arrangements to facilitate assignments of various sub-branches for (Kσ) states. In the spectrum, assignments have been carried out for K = 0 to 9, with J values up to 35 for the trans (e0) species. Asymmetry splitting has been observed for K = 1 through 4. Strong Q-branch lines have been observed. Corresponding Q-branch lines for higher K values have supported the assignments. About 500 transitions have been identified, and the term values for the bending mode have been determined accurately. The assignments have been confirmed using combination differences and comparing them with well-known ground state energy differences. The state-dependent molecular parameters for the bending state have been obtained. An extensive atlas of approximately 9000 spectral lines has been prepared as an appendix. Apart from being of fundamental value, this work will help identify Ethyl Alcohol in interstellar space (ISM) using infrared (IR) detectors on board JWST and Spitzer in the range of 0.6–38 μm. This paper represents the first high-resolution study of any vibrational mode of Ethanol other than the torsional modes.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126600"},"PeriodicalIF":4.3,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144518978","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}

{"title":"NIRS-based detection advances in agriculture: Data enhancement, characteristic wavelength selection and modelling techniques","authors":"Yueting Wang ,&nbsp;Chunjiang Zhao ,&nbsp;Hongwu Tian ,&nbsp;Zhen Xing ,&nbsp;Xiaolong Yue ,&nbsp;Shuai Liu ,&nbsp;Yili He ,&nbsp;Juekun Bai ,&nbsp;Lianglin Hao ,&nbsp;Mingyan Zhu ,&nbsp;Daming Dong","doi":"10.1016/j.saa.2025.126611","DOIUrl":"10.1016/j.saa.2025.126611","url":null,"abstract":"<div><div>Near-infrared spectroscopy (NIRS) has gained increasing attention in agricultural element detection due to its advantages such as rapid analysis, low cost, and non-destructive measurement. With the continuous advancement of chemometric techniques, NIRS has become a powerful tool for extracting meaningful information from complex spectral data. Despite its growing applications, several critical challenges remain, particularly in enhancing data quality, selecting informative features, and developing robust modelling approaches. This review provides a comprehensive overview of recent progress in these areas, offering insights into data augmentation strategies, feature selection methods, and advanced modelling techniques. While the focus is on agricultural applications, the methodologies and conclusions presented herein are broadly applicable to other domains where NIRS plays a significant role.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126611"},"PeriodicalIF":4.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144480156","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}

{"title":"ZnO-benzimidazole composite for selective detection of Zn2+ and Mg2+ ions","authors":"Dominika Jankowska ,&nbsp;Tadeusz M. Muziol ,&nbsp;Debleena Mandal ,&nbsp;Anna Kaczmarek-Kedziera ,&nbsp;Iryna Tepliakova ,&nbsp;Roman Viter ,&nbsp;Magdalena Barwiolek","doi":"10.1016/j.saa.2025.126604","DOIUrl":"10.1016/j.saa.2025.126604","url":null,"abstract":"<div><div>Ion-sensitive benzimidazole compound <strong>L1</strong> was obtained by a reaction between 4-<em>tert</em>-butyl-2,6-diformylphenol and 2-(2-aminophenyl)-1H-benzimidazole. The X-ray crystal structure and 3D Hirschfeld analyses show the importance of the presence of water in the crystal lattice. The <strong>L1</strong> compound exhibited luminescence in DMSO (423 nm) and a solid-state (487 nm). DFT calculations of the luminescence spectra suggest green emission from the enol form of <strong>L1</strong>. The cyclic benzimidazo[1,2-<em>a</em>]quinoline derivative <strong>L1</strong> in DMSO solution shows sensory properties towards Zn²⁺ and Mg²⁺ ions in the range of 0.01–14. 65 μM and 0.01–59.43 μM concentrations of Zn²⁺ and Mg²⁺ ions, respectively.</div><div>To improve the sensitivity of <strong>L1</strong> to metal ions, a novel ZnO-benzimidazole composite was obtained by combining <strong>L1</strong> and ZnO nanofibers (ZnO_nf). The sensing properties of the ZnO_nf-<strong>L1</strong> composite towards Zn²⁺ and Mg²⁺ ions were evaluated using photoluminescence spectroscopy. The ZnO_nf-<strong>L1</strong> composite sensitively and efficiently detects Zn²⁺ ions at λ_em = 427 nm (_CZn²⁺ = 0–4 μM) and Mg²⁺ ions at λ_em = 427 nm (_CMg²⁺ = 0–32 μM). The changes in the emission intensity of <strong>L1</strong> and ZnO_nf-<strong>L1</strong> upon interaction with metal ions can be attributed to the photoinduced charge transfer (PCT) mechanism.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126604"},"PeriodicalIF":4.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144523089","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}

{"title":"Enhanced characterization of protein secondary structure transitions using Raman and SERS measurements combined with 2D correlation spectroscopy and principal component analysis","authors":"Vince St. Dollente Mesias,&nbsp;Jianing Zhang,&nbsp;Wenhao Fu,&nbsp;Xin Dai,&nbsp;Jinqing Huang","doi":"10.1016/j.saa.2025.126607","DOIUrl":"10.1016/j.saa.2025.126607","url":null,"abstract":"<div><div>Raman spectroscopy is a valuable tool for characterizing the secondary structure of proteins, with surface-enhanced Raman spectroscopy (SERS) further amplifying the signals. However, these techniques often face challenges due to the broadening of amide bands associated with complex protein motifs and the suppression of amide bands from interactions between proteins and SERS substrates. Herein, we employed Raman and SERS measurements in conjunction with 2D correlation spectroscopy (2D-CoS) and principal component analysis (PCA) to investigate the structural transitions of alpha-helical peptides, beta-sheet peptides, and helical bundles of SNARE protein from their native folded states to unfolded states. Our findings reveal an inverse relationship between amide I band shifts and hydrogen bonding strength in the protein backbone. Notably, the 2D correlation spectroscopy implies a positive correlation of the amide I band (1650–1680 cm⁻¹), the amide III band (1230–1320 cm⁻¹), with the methyl deformation bands (1440–1460 cm⁻¹) along with the changes of protein secondary structures. This suggests that the strong and reproducible methyl deformation bands at 1440–1460 cm⁻¹ may serve as reliable indicators of protein secondary structure, especially when the amide I bands are suppressed or difficult to resolve from SERS measurements. Furthermore, the enhanced analysis of the vibrational modes of native folded, unfolded, and refolded SNARE proteins using PCA and 2D correlation analysis can differentiate its reversible unfolding and irreversible unfolding pathways. Our vibrational analysis approaches show great promise for fully leveraging Raman and SERS techniques to monitor native protein structural transitions during dynamic folding and unfolding processes at physiological conditions.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126607"},"PeriodicalIF":4.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144536181","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}

{"title":"Precisely engineered dual-antenna europium MOF with intrinsic dual-state luminescence for sensitive dexamethasone sensing","authors":"Sameera Sh. Mohammed Ameen ,&nbsp;Faisal K. Algethami ,&nbsp;Khalid M. Omer","doi":"10.1016/j.saa.2025.126598","DOIUrl":"10.1016/j.saa.2025.126598","url":null,"abstract":"<div><div>Dual-emitting combined with dual-mode detection holds great importance in variety of luminescence-based applications. The dual-emitting property of a single metal-organic framework (MOF) is highly attractive due to its stability and the ability to achieve dual emission without requiring additional fluorophores. In this study, a novel dual-emitting dual-state bi-ligand Eu-based MOF (BiL-Eu-MOF) was synthesized exploiting dual-antenna effect. The dual-antenna effect, achieved through precise tuning of the ligands' energy levels in alignment with the empty ⁵D₀ orbitals of Eu³⁺ ions, significantly enhances charge transfer from the ligands to the metal center, resulting in intensified emission. In this regard, dexamethasone (DX) quenches the red emission, while the blue emission remained slightly affected. This phenomenon, led us to design ratiometric-tonality platform for detection of DX using conventional fluorometry and fluorescence tonality visual-based mode. The intrinsic dual-emitting properties of BiL-Eu-MOF enable stable, recyclable, and selective on-site detection DX without the need for encapsulation or functionalization.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126598"},"PeriodicalIF":4.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491373","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}

{"title":"Hyperspectral quantitative retrieving of soil iron oxide and Zn content combining feature selection and machine learning algorithms","authors":"Jiankai Hu ,&nbsp;Lin Hu ,&nbsp;Shu Gan ,&nbsp;Xiping Yuan ,&nbsp;Jie Li ,&nbsp;Hailong Zhao ,&nbsp;Yingtao Qi ,&nbsp;Chengzhuo Lu","doi":"10.1016/j.saa.2025.126612","DOIUrl":"10.1016/j.saa.2025.126612","url":null,"abstract":"<div><div>Hyperspectral reflectance provides a pathway for estimating soil iron oxide and heavy metal zinc(Zn) content. The method and process for retrieving soil physicochemical properties from soil reflectance spectra mainly include spectral preprocessing—feature wavelength selection—machine learning modeling. To find the optimal model combination, this study first applies conventional spectral transformations (Continuum Removal, CR; Standard Normal Variate, SNV; First Derivative, FD and Second Derivative, SD) to the original soil spectra, then uses competitive adaptive reweighted sampling (CARS) and the Boruta algorithm to select sensitive bands, and finally constructs four machine learning models (Partial Least Squares Regression, PLSR; Support Vector Machine, SVM; Back Propagation Neural Network, BPNN and Extreme Gradient Boosting, XGBoost). The results show that spectral transformations (CR、SNV、FD and SD) can reduce the interference of external environments on soil spectra, effectively highlighting absorption and reflection features in the spectral curve, thus improving the accuracy of feature band selection and the prediction accuracy of the model. Among the feature selection methods, CARS is more suitable for soil iron oxide, while Boruta is more suitable for heavy metal Zn. In machine learning methods, both linear and nonlinear models can well explain the relationship between soil iron oxide and spectral reflectance, while the relationship between soil heavy metal Zn and spectral reflectance is nonlinear. The best retrieval model combination for soil iron oxide is FD_CARS_SVM, with R_C² = 0.878, RMSE_C = 4.395, R²_V = 0.849, RMSE_V = 4.478, and RPD_V = 2.576. The best retrieval model combination for heavy metal zinc is FD_Boruta_XGBoost, with R_C² = 0.999, RMSE_C = 0.102, R²_V = 0.682, RMSE_V = 2.697, and RPD_V = 1.772.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126612"},"PeriodicalIF":4.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144502375","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}

{"title":"Characterization of dovitinib–human serum albumin association potential through optical spectroscopic and in silico approaches","authors":"Cem Erkmen ,&nbsp;Fazal Rehman ,&nbsp;Saharuddin B. Mohamad","doi":"10.1016/j.saa.2025.126602","DOIUrl":"10.1016/j.saa.2025.126602","url":null,"abstract":"<div><div>The multitargeted receptor tyrosine kinase inhibitor, dovitinib (DTB) is reported to have a broad variety of pharmacological properties, which can be potentially useful in the treatment of various cancer entities. Association of DTB with the carrier protein, human serum albumin (HSA) was explored <em>via</em> experimental and <em>in silico</em> techniques. The reduction results of HSA fluorescence along with the hyperchromic effect in HSA's absorption signal observed with added DTB affirmed the DTB-HSA complex formation. Association of static quenching process for the complex was anticipated, while stabilization of the complex was asserted by a moderate binding affinity. The DTB–HSA complexation was expected to be maintained by hydrogen bonds, van der Waals and hydrophobic contacts. Variations in the protein (secondary and tertiary) conformations upon presence of DTB were verified from circular dichroism and Fourier transform infrared spectral results. Three-dimensional and synchronous fluorescence signals displayed variations in the microenvironmental make-up near protein fluorophores, consequent to the complex formation. Binding place of DTB, as detected by ligand displacement and molecular docking analyses, was found at Sudlow's site I in HSA. The results of the molecular dynamics simulations indicated that the DTB–HSA complex was stable.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126602"},"PeriodicalIF":4.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144502692","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}

{"title":"Prostate cancer detection with blood serum autofluorescence: Comparison to non-optical methods","authors":"Polina K. Nurgalieva ,&nbsp;Boris P. Yakimov ,&nbsp;Nikolay I. Sorokin ,&nbsp;Olga Yu. Nesterova ,&nbsp;Andrey A. Strigunov ,&nbsp;Suleyman A. Aripshev ,&nbsp;Armais A. Kamalov ,&nbsp;Evgeny A. Shirshin","doi":"10.1016/j.saa.2025.126614","DOIUrl":"10.1016/j.saa.2025.126614","url":null,"abstract":"<div><div>Blood serum fluorescence spectroscopy provides a rapid and facile method for assessing protein conformational states and metabolic shifts, rendering it highly valuable for the diagnostic investigation of pathologies. Here, we demonstrate the potential of blood serum fluorescence spectroscopy for prostate cancer diagnosis. Current diagnostic modalities for prostate cancer encompass blood tests for prostate-specific antigen level, digital rectal examination, ultrasound and MRI assay. Despite their widespread utilization, these established techniques exhibit limitations in specificity, resulting in an increased number of unnecessary biopsies. Based on the analysis of blood serum fluorescence emission spectra, we identified a novel potential marker - asymmetry of fluorescence spectra at 350 nm excitation, Asym350, for prostate cancer, which demonstrated statistically significant discriminatory power in identifying prostate cancer patients (<em>p</em> &lt; <span><math><mn>5</mn><mo>×</mo><msup><mn>10</mn><mn>4</mn></msup></math></span>). This fluorescence-derived marker was integrated into a classification model alongside PSA level and PI-RADS score. By using cross-validation to evaluate the performance of classification model across various feature sets, we achieved the highest F1 score of 0.91 when utilizing feature set of PI-RADS and Asym350. These findings underscore the capabilities of blood serum fluorescence spectroscopy for prostate cancer diagnostics and raise the crucial question of the feasibility of its translation into clinical application.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126614"},"PeriodicalIF":4.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535744","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}

{"title":"Protective effects of minocycline on dermal fibroblast cells from oxidant and apoptotic effects of H2O2: A comprehensive analysis with Raman spectroscopy and data-driven approach","authors":"Gulay Sezer ,&nbsp;Furkan Sahin ,&nbsp;Nusret Celik ,&nbsp;Mustafa Serdar Onses","doi":"10.1016/j.saa.2025.126609","DOIUrl":"10.1016/j.saa.2025.126609","url":null,"abstract":"<div><div>Minocycline (Mino) is an antibiotic with neuroprotective, anti-inflammatory, and antioxidant properties. This study investigated the protective effects of Mino against hydrogen peroxide (H₂O₂)-induced oxidative damage in dermal fibroblast cells and analyzed these effects using Raman spectroscopy, principal component analysis (PCA), and machine learning (ML). L929 fibroblast cells were evaluated using MTT and scratch wound-healing assays. The production of reactive oxygen species (ROS) and the process of apoptosis were evaluated through the use of 2′,7′-dichlorofluorescein diacetate (DCFH-DA) and Annexin V labelling, respectively. The mRNA expression levels of Nrf2, Hmox1, Nqo1, and Col1a were analyzed through quantitative real-time polymerase chain reaction (qRT-PCR). Raman spectroscopy detected molecular alterations, while PCA and ML classified spectral variations. Mino reduced H₂O₂-induced cellular toxicity, ROS levels, and apoptosis while enhancing fibroblast migration. It significantly upregulated Nrf2 and Hmox1 mRNA under oxidative stress and increased Col1a expression when applied alone. Raman spectroscopy revealed biochemical changes in lipids, proteins, and nucleic acids. PCA distinguished treatment groups, showing Mino-treated cells closely resembled controls. The SVM attained 90.10 % classification accuracy, underscoring the efficacy of Raman-based computational analysis. The findings collectively highlight the potential of Raman spectroscopy, PCA, and ML as a sensitive, label-free approach for monitoring molecular changes, thereby supporting the therapeutic potential of Mino in oxidative stress-related therapies.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126609"},"PeriodicalIF":4.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549524","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}