Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy最新文献

{"title":"Development of a novel fluorescent probe for the Selective and sequential imaging of fluoride and hypochlorite.","authors":"Tingting Feng, Dan Li, Jiaxue Yang, Ting Yang, Ting Wu, Wenqiang Zhu, Yi Wang, Taozhu Hu, Longjia Yan, Yi Le, Li Liu","doi":"10.1016/j.saa.2024.125578","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125578","url":null,"abstract":"<p><p>Fluoride (F^-) are common in the environment and are beneficial in moderate amounts but can be harmful at high concentrations, leading to conditions such as fluorosis influenced by reactive oxygen species (ROS), including hypochlorite (ClO^-). This study introduces PZ-DT, a novel fluorescent probe with a phenothiazine core, designed for the sequential detection of F^- and ClO^-. PZ-DT emits orange-red fluorescence with a Stokes shift greater than 200 nm upon F^- detection, demonstrating excellent selectivity and sensitivity, boasting a quantum yield of 19.33 % and a detection limit of 0.71 μM. Upon interaction with F^-, PZ-DT forms PZ-F, which exhibits a blue shift in fluorescence upon ClO^- detection, maintaining a Stokes shift of over 100 nm, a quantum yield of 36.2 %, and a detection limit of 19.97 nM. In serum analysis, PZ-DT shows a linear relationship between fluorescence intensity and F^- concentration, enhancing its potential for quantitative analysis. In cellular imaging, PZ-DT highlights F^- in the red channel and ClO^- in the green and blue channels, allowing clear visualization of F^- and ClO^- interactions at the cellular level. In live mouse models, PZ-DT facilitates the visualization of F^- dynamics and exposure decay, providing insights into its metabolic processes and potential health effects. These characteristics underscore its utility in the early diagnosis of fluoride-related diseases.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125578"},"PeriodicalIF":0.0,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142840685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A simple chromone-derived fluorescent \"Turn-on\" probe for accurate detection of Al³⁺ Ions: Applications in food Analysis, test strips and bioimaging.","authors":"Yunlan Gu, Wenlong Qin, Haiyan Xu, Ying-Guo Liu","doi":"10.1016/j.saa.2024.125583","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125583","url":null,"abstract":"<p><p>To address the toxicity concerns of aluminum ions (Al³⁺) due to their widespread environmental presence, a novel chromone-derived fluorescent probe, (E)-N'-((4-oxo-4H-chromen-3-yl)methylene)benzohydrazide (NMA), was developed for dual-mode detection combining colorimetric and fluorometric channels. Upon chelation with Al³⁺ in a 1:1 stoichiometric ratio, NMA exhibited a significant fluorescence enhancement at 510 nm, accompanied by a rapid and visible color change due to the chelation-enhanced fluorescence (CHEF) effect, achieving an exceptional detection limit of 9 nM-well below the World Health Organization's recommended threshold. The reversible binding of NMA, demonstrated through sequential addition of Al³⁺ and EDTA, enabled the construction of an INHIBIT molecular logic gate, broadening its potential for smart sensing applications. Structural interactions and selectivity were confirmed through ¹H NMR, FT-IR spectroscopy, and density functional theory (DFT) calculations. NMA proved highly effective in diverse applications, including detecting Al³⁺ in food samples, bioimaging in living cells, and environmental monitoring via smartphone-assisted platforms and test strips, making it a powerful tool for addressing aluminum toxicity in practical and real-time settings.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125583"},"PeriodicalIF":0.0,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142848404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spectroscopic studies and Non-Linear optical response through C/N replacement and modulation of electron Donor/Acceptor Units on naphthyridine derivatives.","authors":"Afifa Yousuf, Asad Ullah, Syeda Qirat Ul Hussain, Muhammad Arif Ali, Muhammad Arshad","doi":"10.1016/j.saa.2024.125582","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125582","url":null,"abstract":"<p><p>This study explores the nonlinear optical (NLO) and photophysical properties of newly designed naphthyridine derivatives by density functional theory (DFT). The first hyperpolarizability (β_tot), a key indicator of NLO activity, varies significantly depending on the substituent groups. N-substituted compounds (IUB-N series) generally show lower β_tot values, while compounds with electron donor/acceptor groups (IUB-P series) demonstrate a broader range, with IUB-A-02 achieving the highest β_tot value of 16,362 a.u. due to the presence of two -NH₂ groups. TD-DFT analysis confirms key electronic transitions, mostly from HOMO to LUMO, with absorption wavelengths (λmax) ranging from 349.596 to 440.692 nm for the IUB-P series. The introduction of electron-donor groups considerably boosts absorption, particularly in IUB-P-06, with highest λ_max and oscillator strength (f_o) signifying excellent light absorption capabilities. The calculated light harvesting efficiency (LHE) correlates strongly with f_o values, IUB-N-01 to IUB-N-05 exhibiting higher LHE than the unsubstituted IUB. Additionally, lower radiative lifetimes (τ) for the modified compounds indicate faster decay, useful for applications in photodynamic therapy and fluorescence imaging. Lower transition energy (ΔE) and higher f_o values contributed to greater first hyperpolarizability (β_o). IUB-P-06, with two -NH₂ donor groups, shows the lowest ΔE (2.81 eV) and a correspondingly high β_o (60218.89 a.u.). Whereas IUB-A-02 exhibits the highest β_o (68907.84 a.u.) due to its large dipole moment change (Δμ = -6.37 D). Among N-substituted compounds, IUB-N-01 exhibits the highest charge density. IUB-P-06 has the highest charge density and electron-hole separation due to electron donor/acceptor groups, indicating a higher degree of internal atomic localization. This enhanced charge separation further confirms the superior performance of these compounds in NLO applications. In conclusion, this comprehensive analysis spanning ESP, TD-DFT, TLM, LHE, and TDM demonstrates that the studied naphthyridine derivatives possess promising NLO properties and exhibit strong potential for use in optoelectronics, photovoltaics, photodynamic therapy, and other advanced optical technologies.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125582"},"PeriodicalIF":0.0,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142848759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Excited state intramolecular proton transfer (ESIPT) termination enables \"one-to-two\" sensing property of an indolocarbazole-based Schiff base.","authors":"Qingqing Feng, Qiaobin Chen, Jiang Zhao","doi":"10.1016/j.saa.2024.125574","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125574","url":null,"abstract":"<p><p>Detections towards multiple analytes by one sensor remain a significant challenges. Herein, a high-sensitivity chemo-sensor ICZ-o-XFJ is designed and synthesized for the simultaneous detection of F^- and Al³⁺. Suffering from the ESIPT process, this sensor is colorless and almost non-emissive in solutions. Once it interacts with F^- or Al³⁺, its solution becomes colored and bright emissive. This proves its high sensitivity and selectivity to F^- and Al³⁺, rendering its feasibility in colorimetric and fluorometric sensing of these ions. Accordingly, the full sensing studies of this sensor towards F^- and Al³⁺ including the ion response, anti-interference ability, limits of detection (LOD) and sensing mechanism have been conducted. The LOD of F^-/Al³⁺ can be as low as 10^-7 M, suggesting the potential of this sensor in low concentration of these ions. Most importantly, by combining the results of stoichiometry, ¹H NMR titration and theoretical calculations, the sensing mechanisms have been revealed as deprotonation-induced and coordination-induced ESIPT termination for F^- and Al³⁺, respectively. Also, the potential applications of paper strips-based test kit and fluorescence RGB-based analysis method are tentatively explored, aiming to achieve fast, low-cost and convenient detection towards F^-/Al³⁺. It's expected that these results can provide valuable information for developing high performance \"one-to-more\" type chemo-sensor.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125574"},"PeriodicalIF":0.0,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142866468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Infrared spectroscopy of α-pinene ices irradiated by energetic ions at temperatures relevant to astronomical environments.","authors":"A L F de Barros, A Ricca, E F da Silveira","doi":"10.1016/j.saa.2024.125504","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125504","url":null,"abstract":"<p><p>The effects of cosmic-ray bombardment of chiral molecules in the interstellar medium are simulated in the laboratory by performing radiolysis experiments of pure α-pinene ices at four different temperatures. The identification and significance of α-pinene have not been fully understood because of the insufficient amount of spectral information of these compounds at low temperatures. A comparison of the temperature dependence of the mid-infrared spectra of pure α-pinene ices before and after irradiation its irradiation by 61.3 MeV ⁸⁴Kr¹⁵⁺ ions is performed. Mid-infrared Fourier transform (FTIR) spectroscopy was used to follow the changes in the chemicals, which allowed us to characterize the reaction products. This is the first time that the temperature dependence of α-pinene's radiolysis is determined; measurements occurred at 10, 50, 100 and 130 K. The spectra of non-irradiated samples are compared with those of samples irradiated by heavy ions. The new complex organic molecules (COMs) formed by radiolysis at different temperatures are non-chiral and contain up to six carbon atoms (e.g. benzene).</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125504"},"PeriodicalIF":0.0,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142866625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Measurement and validation of high-temperature CO spectral line parameters near 2.3 μm using TDLAS for combustion diagnostics.","authors":"Shujing Ruan, Guangzhen Gao, Yubing Yang, Hui Yang, Tingdong Cai","doi":"10.1016/j.saa.2024.125577","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125577","url":null,"abstract":"<p><p>Accurate determination of spectral parameters for carbon monoxide (CO) transitions is crucial for the development of laser absorption spectroscopy-based CO sensors. This study reports the measurement of line strengths, self-broadening coefficients, and their temperature-dependent exponents for three transitions in the first overtone band near 2.3 μm. These transitions were selected for their strong absorbance and minimal interference from other major combustion species, such as H₂O and CO₂, making them particularly suitable for combustion diagnostics. High-resolution absorption spectra of the selected CO transitions were recorded over a temperature range of 300-1100 K using a distributed-feedback (DFB) tunable diode laser. The spectral data were fitted to derive the aforementioned key spectroscopic parameters with high precision. To verify the accuracy and applicability of these parameters, a CO sensor employing multi-pass absorption spectroscopy was developed. This sensor was used to infer CO concentration in a C₂H₄/air flame based on the direct absorption spectrum of the CO line at 4300.699 cm^-1, confirming the reliability of the measured parameters. The findings offer valuable spectroscopic data to support the development of advanced laser-based CO sensors, particularly for high-temperature applications.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125577"},"PeriodicalIF":0.0,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142831045","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel dicyanoisophorone-based fluorescent probe for rapid detection of acetylcholinesterase in biological systems.","authors":"Yuran Gui, Jingran Wang, Quan Gou, Xin Yu, Yan Yang, Chen Wang, Liping Li, Wanxia Gao, Wei Liu, Hua Wang, Xiji Shu, Yibin Zhang, Jinting Shang","doi":"10.1016/j.saa.2024.125587","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125587","url":null,"abstract":"<p><p>Acetylcholinesterase (AChE) plays a vital role in various neurological diseases including brain disorders, neurotransmission alterations, and cancer. Developing effective methods to image AChE in biological samples is essential for understanding its mechanisms in biosystems. Here, we introduce a novel fluorescent probe CNA, that enables detection of AChE at 520 nm with rapid response time of 60 s and a detection limit of 0.014 U/mL. We successfully applied CNA to image endogenous and exogenous AChE in PC12 cells and in living mice. These findings highlight the potential of CNA as an effective method to study the physiological and pathological roles of AChE in complex living systems.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125587"},"PeriodicalIF":0.0,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142866253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Architecture of a novel NIR and switch-on fluorescent chemosensor based on mercapto propanehydrazide-functionalized chromenylium-cyanine for the quantification of mercury(II) in environment and living cells.","authors":"Vuslat Basan, Yusuf Alcay, Emre Ozdemir, Muhammed Ikbal Gunduz, Berkehan Kura, Nurcan Şenyurt Tuzun, Canan Cil, Abdulhalim Kilic, Ismail Yilmaz","doi":"10.1016/j.saa.2024.125589","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125589","url":null,"abstract":"<p><p>A novel probe NIR8 decorated with colorimetric, fluorometric, turn-on, and NIR properties was designed and synthesized using the chromenylium-cyanine platform for sensitive and selective quantification of Hg²⁺ in real samples. The interaction between the probe and Hg²⁺ resulted in the opening of the closed spirolactam ring of the chromenylium-cyanine platform, leading to a notable color shift from yellow to green. Concurrently, ratiometric spectral changes at 380 and 725 nm for UV-Vis and signal enhancement at 755 nm for fluorescence were observed. HRMS, FT-IR, and DFT calculations clarified the interaction between NIR8 and Hg²⁺, and Job's method confirmed the 1:1 coordination ratio between them. The NIR8 probe operates properly in the range of 2.01 × 10^-7-1.29 × 10^-4 M (UV-Vis), 9.81 × 10^-5-1.52 × 10^-4 M (fluorescence), and 2.92 × 10^-5 M to 1.16 × 10^-4 M (smartphone application) with a low limit of detection (LOD) (4.93 × 10^-8 M, 9.86 ppb) (UV-Vis), (1.13 × 10^-8 M, 2.26 ppb) (fluorescence) and fast (15 s) response time. NIR8 was successfully used to quantify Hg²⁺ in tap water, lake water and drinking water. In addition, Hg²⁺ was detected both qualitatively and quantitatively in MCF-7 and NIH/3T3 cells.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125589"},"PeriodicalIF":0.0,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142866327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A turn-on mitochondria-targeted iridium (Ⅲ) Complex-Based probe for glutathione detection and photodynamic therapy of cancer cells.","authors":"Xueting Mao, Xiao Fei, Tangxuan Cai, Sha Xu, Daobin Zhang, Shouzhi Pu, Zhijian Li","doi":"10.1016/j.saa.2024.125579","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125579","url":null,"abstract":"<p><p>As one of the most abundant biothiols in cells, glutathione (GSH) usually exists in a dynamic equilibrium of oxidized glutathione (GSSG) and reduces glutathione redox, and plays an essential reducing substance to maintain the REDOX balance of the microenvironment. So, the development of a reliable GSH sensor will be important for living cells and organisms. We fabricated a mitochondria targeted \"turn-on\" fluorescent sensor based on Ir (III) complex and successfully detected endogenous and exogenous GSH in living cells and zebrafish. For the probe Ir-DINI, a robust electron-withdrawing group 2,4-dinitrobenzoyl was introduced to quench the fluorescence, which could be broken through electrostatic interaction with GSH, following exposing a strong fluorescent Ir (Ⅲ) complex Ir-OH. On the other hand, photodynamic therapy (PDT) has attracted much attention in recent years due to its minimally invasive treatment. We found that singlet oxygen yields of probe Ir-DINI displayed an enhancement before and after the detection of GSH. Additionally, photodynamic studies in living cells illustrated that after reacting with GSH, probe Ir-DINI exhibited more obvious phototoxicity than before the detection of GSH. So the probe Ir-DINI could be served as a GSH sensor and potential GSH-activated photosensitizer for photodynamic therapy.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125579"},"PeriodicalIF":0.0,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142848464","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unravelling hidden text and figures in paper-based archival documents with micro-spatially offset Raman spectroscopy imaging.","authors":"Marc Vermeulen, Claudia Conti, Pavel Matousek, Lora V Angelova, Alessandra Botteon","doi":"10.1016/j.saa.2024.125591","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125591","url":null,"abstract":"<p><p>The preservation of paper-based archival documents is crucial for safeguarding historical and cultural heritage. Some records possess visually inaccessible text or images because of previous conservation measures, their method of construction, or historic damage. Micro-spatially Offset Raman Spectroscopy (micro-SORS) has emerged as a promising method for probing below or through opaque material substrates non-invasively. This study explores the potential of micro-SORS to image hidden text and figures in paper-based archival documents, utilizing Raman signals, fluorescence emissions, and overall spectral intensity reflecting also sample absorption. We present case studies involving sealed letters and playing cards from historical collections, demonstrating the efficacy of micro-SORS in identifying pigments and deciphering hidden ink writings. Results show the successful mapping of vermilion pigment in playing cards and reconstruction of hidden iron gall ink text in sealed letters. Chemometric analysis further enhances the visualization of hidden text. Despite challenges such as the absence of Raman signal of the target materials, micro-SORS proves to be a valuable tool for accessing hidden information in paper-based artifacts, aiding in preservation efforts and historical research.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125591"},"PeriodicalIF":0.0,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142873633","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}