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

{"title":"Insight into Cys and its derivatives metabolism in living system with 3D-printed portable smartphone platform via multifunctional fluorescent probe","authors":"Hao Hu ,&nbsp;Jiali Zhu ,&nbsp;Ziyan Wu ,&nbsp;Yuan Fu ,&nbsp;Jialin Xie ,&nbsp;Hongtao Liu ,&nbsp;Yan Feng ,&nbsp;Qiangsheng Zhang ,&nbsp;Chunman Jia","doi":"10.1016/j.saa.2025.126324","DOIUrl":"10.1016/j.saa.2025.126324","url":null,"abstract":"<div><div>Cysteine (Cys) is a crucial biological thiol that facilitates broad range of biological circumstances and health conditions. Especially the aberrant Cys level in human serum is an independent risk factor for cardiovascular diseases. What more, Cys metabolism (Cys to SO₂) is typically connected with illnesses such as lung cancer, and are recognized as biomarker. Herein, an innovative multifunctional fluorescent probe was rudimentarily designed and utilized, not only for realizing real-time visualization of the metabolism of Cys to SO₂ in tumors through two self-sufficient channels without spectral cross-interference, but also for sensitive, real-time, on-site, and quantitative visual recognition of Cys in human serum through 3D-printed smartphone sensing platform. In addition, the probe’s unique response to Cys/HSO₃^– in distinct spectral behaviors, which have been characterized theoretically using UV–Vis, fluorescence, DFT calculations, and ¹H NMR. More importantly, the methodology reported herein enables an available pathway for real-time/on-site and visual determination of Cys in human serum and is expected to extend the use of potential cardiovascular disease biomarker studies for initial monitoring and clinical diagnosis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126324"},"PeriodicalIF":4.3,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143918179","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":"Dual-ligand Zr-based metal–organic framework for ratiometric fluorescence sensing and imaging of copper ion in biological system","authors":"Xiuhua Wei ,&nbsp;Xiaoxian Feng ,&nbsp;Hui Dong ,&nbsp;Yanli Zhou ,&nbsp;Cuixia Ling ,&nbsp;Yuanqiang Hao ,&nbsp;Maotian Xu","doi":"10.1016/j.saa.2025.126325","DOIUrl":"10.1016/j.saa.2025.126325","url":null,"abstract":"<div><div>Excessive accumulation of copper ions in the human body is closely associated with various diseases, including gastrointestinal disorders, neurological dysfunction, and hepatorenal diseases. Thus, reliable detection techniques for Cu²⁺ in blood and cells are crucial for early diagnosis and pathology studies. In this work, a dual-ligand Zr-MOF (TCPP@UiO-66-(OH)₂) was successfully synthesized in situ using tetrakis(4-carboxyphenyl)porphyrin (TCPP) and 2,5-dihydroxyterephthalic acid (H₂BDC-(OH)₂) as ligands via a simple one-pot method. This dual-ligand Zr-MOF was reported as a ratiometric fluorescence sensing probe for Cu²⁺ detection, featuring with single excitation and dual-emission. The green-emitting H₂BDC-(OH)₂ serves as an effective internal reference for efficient correction in complex environments, while TCPP provides active sites for Cu²⁺ recognition, with its red emission being selectively quenched by Cu²⁺. The fluorescence probe demonstrates excellent selectivity, high sensitivity, a broad linear detection range (1 uM-12 uM), and a low limit of detection (42 nM). Moreover, the developed fluorescence sensing platform has been successfully applied to Cu²⁺ detection in human serum and imaging in living cells, highlighting its significant potential for biosensing applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126325"},"PeriodicalIF":4.3,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905829","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":"A rhodamine B-based fluorescent probe for Hg2+ and its analytical applications","authors":"Peijun Li ,&nbsp;Liting Tang ,&nbsp;Junjie Yang ,&nbsp;Liqiang Yan","doi":"10.1016/j.saa.2025.126331","DOIUrl":"10.1016/j.saa.2025.126331","url":null,"abstract":"<div><div>A rhodamine B-based off–on photochemical probe was developed for selective and sensitive mercury ion (Hg²⁺) detection. The probe features a simple synthesis route and demonstrates excellent dual-mode signaling through Hg²⁺-triggered colorimetric transition (colorless to pink) and fluorescence enhancement (580 nm). With low LODs of 4.4 μM (absorption spectroanalysis) 0.0023 μM (fluorescence analysis) and 2.6 μM (RGB analysis), and high anti-interference capability, this probe enables quantitative analysis and visual identification of Hg²⁺ in multiple samples, such as environmental water, plant tissues (onion roots), food samples (rice, mung bean sprouts) and natural Chinese herbs (pueraria and honeysuckle). To facilitate field applications, the probe was engineered into low-cost test strips, exhibiting distinct Hg²⁺-responsive color/fluorescence changes in complex media (beverages, soil leachates). A smartphone-assisted quantification platform was established by correlating chromaticity ratios (R/B) with Hg²⁺ concentrations. This integration eliminates reliance on bulky instrumentation, offering a portable solution for on-site Hg²⁺ monitoring.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126331"},"PeriodicalIF":4.3,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911931","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":"Quasi-intrinsic cytosine analogues for two-photon photodynamic therapy with Type I/II mechanism","authors":"Zhizheng Cao,&nbsp;Yongkang Lyu,&nbsp;Jianzhong Fan,&nbsp;Xixi Cui,&nbsp;Qingtian Meng,&nbsp;Changzhe Zhang","doi":"10.1016/j.saa.2025.126330","DOIUrl":"10.1016/j.saa.2025.126330","url":null,"abstract":"<div><div>Two-photon photodynamic therapy (TP-PDT) provides a broad prospect for cancer treatment due to its deep penetration, minimal invasiveness and fewer side effects. In this work, a series of quasi-intrinsic photosensitizers (PSs) are proposed for TP-PDT based on the cytosine. To ensure the efficient intersystem crossing rates and strong absorption within the therapeutic window (600–900 nm), the ring-expansion and substitution of F and Cl halogen atoms are considered. Our calculations revealed that these C-analogues could maintain the fundamental pyrimidine skeleton with inherently planarity and possess relatively low logP values contributing to their enhanced cancer cell-targeting capability. More importantly, the modifications could bring significant red-shifted one-photon absorption and enlarged two-photon absorption cross-section that responsible for selective excitation during PDT. Following the vertical photoexcitation, the population in the long-lived triplet state are characterized by examining the deactivation rates and the corresponding decay lifetime. Additionally, the generation of reactive oxygen species for PDT is confirmed through calculations of ionization potential as well as electron affinity (type I mechanism), and the T₁ energy (type II mechanism). Besides, the effects of base pairing on photosensitivity are investigated to evaluate the usefulness of proposed PSs in TP-PDT. These nucleobase derivatives are expected to contribute broader advancement of PDT and provide theoretical clues for enhancing cancer treatment efficacy with reduced cytotoxicity and improved biocompatibility.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126330"},"PeriodicalIF":4.3,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143924704","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":"CWBLS network and its application in portable spectral measurement","authors":"Yutong Sui ,&nbsp;Xiaoyu Zhao ,&nbsp;Cheng Liu ,&nbsp;Yue Zhao ,&nbsp;Lijing Cai ,&nbsp;Yuchen Tong","doi":"10.1016/j.saa.2025.126329","DOIUrl":"10.1016/j.saa.2025.126329","url":null,"abstract":"<div><div>The research presents a novel approach called the D-CWBLS network to address the challenges of poor accuracy and stability in regression models caused by low-signal-to-noise-ratio and low reproducibility data in portable near-infrared spectroscopy. The D-CWBLS network improves upon the BLS network in three key aspects. Firstly, it expands the network structure by incorporating Near-Infrared characteristic spectral band data, thereby emphasizing important information and enhancing accuracy. Secondly, it deepens the network by adding a Dropout layer vertically, optimizing the structure, eliminating redundant information, and improving robustness. Lastly, it combines optimized feature node weight matrices and enhanced node weight matrices to eliminate uncertainty resulting from randomness during network training, subsequently improving robustness. In tests examining model reproducibility, accuracy, and robustness, the D-CWBLS model demonstrated superior performance compared to traditional machine learning models (PLSR, BP-ANN, and ELM), as well as deep learning models (MLP, CNN, and RNN), and even basic BLS and CWBLS models. This highlights the significant progress made by the D-CWBLS model in addressing the challenges associated with using portable near-infrared spectroscopy devices in outdoor settings, exhibiting higher reliability and applicability.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126329"},"PeriodicalIF":4.3,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143924703","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":"A highly sensitive and selective rectilinearly π-extended NIR fluorescent rhodamine probe for Cu2+ detection in real food samples and fluorescence bioimaging in living cells and mice","authors":"Bin Zhang ,&nbsp;Dai Zeng ,&nbsp;Yu-Xin Zhang,&nbsp;Pan Pan,&nbsp;Jing Wang,&nbsp;Ao Shen,&nbsp;Jia-Xing Lu,&nbsp;Yan-Jun Zhu,&nbsp;Ai-Ping Xing,&nbsp;Juan Yuan","doi":"10.1016/j.saa.2025.126310","DOIUrl":"10.1016/j.saa.2025.126310","url":null,"abstract":"<div><div>A novel near-infrared fluorescent probe (<strong>NRTB</strong>) was designed and synthesized to detect Cu²⁺. Its structure was characterized by ¹H NMR, ¹³C NMR and ESI-HRMS. In addition, the fluorescence properties were improved by introducing an ethyl phenothiazine group into the rhodamine skeleton, resulting in a near-infrared (NIR) emission at 765 nm with a large Stokes shift of 165 nm. The probe demonstrates exceptional specificity and sensitivity for Cu²⁺, with a 268-fold increase in fluorescence intensity upon recognition. In the concentration range of 1–5 μM, the ratio of fluorescence intensity to Cu²⁺ concentration showed a good linear correlation, with a limit of detection (LOD) of 22.6 nM. Furthermore, <strong>NRTB</strong> demonstrated a 1:1 coordination interaction with Cu²⁺, inducing ring opening and generating a high-fluorescence state. The recognition mechanism was further elucidated by ESI-HRMS analysis and Density Functional Theory (DFT) calculations. Based on the colorimetric properties of the probe, we developed a smartphone-integrated visual sensing platform with an LOD of 1.52 μM. Using colorimetric test strips, Cu²⁺ was successfully detected on the surfaces of cherry tomatoes, cucumbers, apples, and oranges. Notably, <strong>NRTB</strong> exhibited excellent biocompatibility and enabled Cu²⁺ imaging in living 4T1 cells and mice, with animal imaging signal intensities reaching 80-fold greater than controls.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126310"},"PeriodicalIF":4.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905828","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":"Corrigendum to “Peroxidase-mimetic carbon dot based nanozyme hydrogel colorimetric sensor for visual trichlorfon detection” [Spectrochim. Acta A Mol. Biomol. Spectrosc. 336 (2025) 126027]","authors":"Dan zhao ,&nbsp;Zewen Yan ,&nbsp;Xincai Xiao","doi":"10.1016/j.saa.2025.126280","DOIUrl":"10.1016/j.saa.2025.126280","url":null,"abstract":"","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126280"},"PeriodicalIF":4.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899741","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":"Toward routine basil (Ocimum basilicum L.) callus culture analysis using non-destructive Raman spectroscopy","authors":"Dragana Jakovljević ,&nbsp;Marzena Warchoł ,&nbsp;Monika Kula-Maximenko ,&nbsp;Edyta Skrzypek","doi":"10.1016/j.saa.2025.126326","DOIUrl":"10.1016/j.saa.2025.126326","url":null,"abstract":"<div><div>Here we investigated whether FT-Raman spectroscopy could be used to detect biochemical changes in small-leaved basil (<em>Ocimum basilicum</em> L. var. <em>minimum</em> Alef.) callus culture (CC). To address the effect of culture conditions and elicitor treatments, CC established on 1 mg L⁻¹ 2,4-D + 0.5 mg L⁻¹ BAP, or 2.5 mg L⁻¹ NAA + 0.5 mg L⁻¹ KIN was exposed to various spectral light treatments during four weeks and compared to those grown in dark. The composition of CC was analysed both using an FT-Raman spectrometer equipped with laser 1064 nm, and spectrophotometrically. The spectral composition of light had a higher influence on the chemical composition of CC grown on NAA + KIN than on 2,4-D + BAP medium. Spectrophotometrically, no differences in the content of protein or sugar were determined in relation to the plant growth regulators applied. However, significant differences in frequencies and intensities of vibrational bands associated with proteins (S-S disulfide stretching, tyrosine, cystine, and methionine at lower spectral ranges, and amide III stretching in the higher spectral range), and carbohydrates (C–O–C skeletal mode at lower spectral ranges, and C–O–H vibrations at higher spectral ranges) within the Raman spectra were estimated and discussed. The 1525 cm⁻¹ and 1606 cm⁻¹ peaks with high intensities of vibration bands were identified and assigned to carotenoids and phenolics. In all treatments applied the major Raman peaks were detected at 1606, 1629, and 1633 cm⁻¹. PCA analysis showed that CC under blue-red light and blue-red light + UVa (2,4-D + BAP) had higher content of carotenoids and ester groups, while chlorophyll <em>a</em> and phenolics were found in CC grown on NAA + KIN under blue-red light + UVa and blue-red light + far-red. Compared to traditional methods of analysis, which are preceded by the sample destruction before extraction and analysis, it can be concluded that the FT-Raman spectroscopy may serve as a valuable tool for the non-destructive and non-invasive identification of major biochemical changes in basil CC without any sample preparation.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126326"},"PeriodicalIF":4.3,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911932","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":"A cyanine-based probe for sensitive and selective detection of mustard gas simulant CEES","authors":"Ruyu Yan,&nbsp;Liming Hu,&nbsp;Shanyan Mo","doi":"10.1016/j.saa.2025.126318","DOIUrl":"10.1016/j.saa.2025.126318","url":null,"abstract":"<div><div>A novel cyanine dye-based probe, <strong>Cy3C</strong><img><strong>S</strong>, was developed and evaluated for the detection of 2-chloroethyl ethyl sulfide (CEES), a simulant for sulfur mustard which is a notorious chemical warfare agent. The probe demonstrated a substantial (as high as 106-fold) fluorescence enhancement upon reaction with CEES even at low concentrations (0.1–1 mM and 0–100 μM). The detection displayed excellent linear correlation between fluorescence intensity and CEES concentration with high R² values (0.9954 and 0.9993 for 0.1–1 mM and 0–100 μM, respectively) and low detection limit (0.44 μM). Meanwhile, the detection does not involve base or other additives, which could simply the detection procedure. The selectivity experiments revealed that the probe responded exclusively to CEES among a range of potential interferents, proving the superior specificity. This selectivity is crucial for accurate detection in complex environments, such as soil samples, which were effectively analyzed using our probe. Thus, the <strong>Cy3C</strong><img><strong>S</strong> probe offers a significant advancement in the detection of chemical warfare agent’s simulant, with performance metrics that include excellent sensitivity, selectivity, and simplicity of use, establishing it as a promising tool for environmental monitoring and public health safety.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126318"},"PeriodicalIF":4.3,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903985","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":"Development of a peptide-based AIE probe for selective detection of Cd2+ in biological systems","authors":"Junlei Hao ,&nbsp;Shenao Li ,&nbsp;Yixuan Ren ,&nbsp;Zilin Zhu ,&nbsp;Jingxuan Wang ,&nbsp;Xiao Li ,&nbsp;Baoxin Zhang ,&nbsp;Shuijuan Liu ,&nbsp;Jiang Wu","doi":"10.1016/j.saa.2025.126327","DOIUrl":"10.1016/j.saa.2025.126327","url":null,"abstract":"<div><div>Cadmium ions (Cd²⁺) are highly toxic heavy metals that pose significant environmental and health risks, particularly due to their accumulation in living organisms. Prolonged exposure to Cd²⁺ can lead to severe health issues, including kidney damage, bone disorders, and increased cancer risk. Therefore, sensitive and selective detection of Cd²⁺ is crucial for environmental monitoring and biomedical applications. In this study, a novel “turn-on” peptide-based fluorescent probe for detecting Cd²⁺ was developed. The probe was constructed by conjugating a tripeptide (Glu-His-Cys) with a tetraphenylethylene (TPE) moiety using solid-phase peptide synthesis, resulting in a peptide probe with aggregation-induced emission (AIE) properties. The probe, named <strong>TPE-EHC</strong>, exhibited excellent selectivity and anti-interference capability towards Cd²⁺ over a range of metal ions and allowed quantitative detection of Cd²⁺ in the concentration range of 0–10 μM. Notably, <strong>TPE-EHC</strong> demonstrated good cell permeability and low cytotoxicity, making it suitable for fluorescence detection of Cd²⁺ in HeLa cells. Additionally, the probe showed potential for detecting exogenous Cd²⁺ in both in vitro and in vivo biological systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126327"},"PeriodicalIF":4.3,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903257","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}