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

{"title":"Advances and Opportunities of luminescence Nanomaterial for bioanalysis and diagnostics","authors":"Nguyen Nhat Nam ,&nbsp;Thi Ngoc Diep Trinh ,&nbsp;Hoang Dang Khoa Do ,&nbsp;Thang Bach Phan ,&nbsp;Kieu The Loan Trinh ,&nbsp;Nae Yoon Lee","doi":"10.1016/j.saa.2024.125347","DOIUrl":"10.1016/j.saa.2024.125347","url":null,"abstract":"<div><div>Luminescence nanomaterials (LNMs) have recently received great attention in biological analysis and sensing owing to their key advances in easy design and functionalization with high photostability, luminescence stability, low autofluorescence, and multiphoton capacity. The number of publications surrounding LNMs for biological applications has grown rapidly. LNMs based on Stokes and anti-Stokes shifts are powerful tools for biological analysis. Especially, unique properties of anti-Stokes luminescence such as upconversion nanoparticles (UCNPs) with an implementation strategy to use longer-wavelength excitation sources such as near-infrared (NIR) light can depth penetrate to biological tissue for bioanalysis and bioimaging. We observed that the LNMs-based metal–organic frameworks (MOFs) have been developed and paid attention to the field of bioimaging and luminescence-based sensors, because of their structural flexibility, and multifunctionality for the encapsulation of luminophores. This article provides an overview of innovative LNMs such as quantum dots (QDs), UCNPs, and LMOFs. A brief summary of recent progress in design strategies and applications of LNMs including pH and temperature sensing in biologically responsive platforms, pathogen detection, molecular diagnosis, bioimaging, photodynamic, and radiation therapy published within the past three years is highlighted. It was found that the integrated nanosystem of lab-on-a-chip (LOC) with nanomaterials was rapidly widespread and erupting in interest after the COVID-19 pandemic. The simple operation and close processes of the integration nanosystem together with the optimized size and low energy and materials consumption of biochips and devices allow their trend study and application to develop portable and intelligent diagnostics tools. The last part of this work is the introduction of the utilization use of LNMs in LOC applications in terms of microfluidics and biodevices.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142560629","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":"Poria cocos-derived carbon dots for parallel detection of Cr6+/Fe3+ in complex environments with superior sensitivity","authors":"Yuanping Luo ,&nbsp;Song Yuan ,&nbsp;Minjie Zhu ,&nbsp;Zongwen Zhang ,&nbsp;Beijun Cheng ,&nbsp;Wenjun Xu ,&nbsp;Zhili Peng","doi":"10.1016/j.saa.2024.125346","DOIUrl":"10.1016/j.saa.2024.125346","url":null,"abstract":"<div><div>Multifunctional sensor capable of parallel sensing is of great importance thanks to their wide applications and great practicality. In this report, <em>Poria cocos</em>-derived carbon dots (CDs) were adopted for the development of multifunctional sensor for the parallel detection of Cr⁶⁺ and Fe³⁺ with superior sensitivity and applicability. Specifically, extremely low limit of detection (LOD) of 1.07 × 10⁻³ nM and 1.98 × 10⁻³ nM were achieved for Cr⁶⁺ and Fe³⁺, respectively. Systematic mechanism explorations revealed that the highly sensitive detection of Cr⁶⁺ was attributed to an efficient inner filter effect (IFE), while the sensing of Fe³⁺ was realized due to a strong static quenching process. Furthermore, the assay was found to be extremely versatile, achieving the reliable detection of Cr⁶⁺ and Fe³⁺ in multiple natural water environments and even biological environment. Utilizing the different reactions of Cr⁶⁺ and Fe³⁺ towards masking reagents, a logic gate that could effectively eliminate the mutual interference of Cr⁶⁺ and Fe³⁺ was successfully designed.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570842","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":"Atropisomerism of diflunisal unveiled by rotational spectroscopy and quantum chemical calculations","authors":"Andrés Verde ,&nbsp;Susana Blanco ,&nbsp;Juan Carlos López ,&nbsp;Francisco Gámez","doi":"10.1016/j.saa.2024.125336","DOIUrl":"10.1016/j.saa.2024.125336","url":null,"abstract":"<div><div>The most stable conformer of laser-ablated diflunisal has been isolated in a supersonic expansion and experimentally detected through high-resolution chirped-pulse rotational spectroscopy. State-of-the-art chemical calculations allowed to understand the nature of the strong stabilization of the detected conformer and its atropisomer among a total of sixteen theoretically predicted conformers and confirmed the presence of a resonance assisted hydrogen bond (RAHB) between the hydroxyl hydrogen atom and the carbonyl oxygen atom of the carboxylic acid group. The comparison of the experimental data from this work and the information found in the literature about the molecule in condensed phases corroborates the existence of these two atropisomers and is contextualized within the complexation arrangement of diflunisal with relevant proteins.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye","authors":"Muhammad Zeeshan Mustafa ,&nbsp;Riaz Hussain ,&nbsp;Muhammad Durair Sajjad Haider ,&nbsp;Ammara Fatima ,&nbsp;Noureen Kanwal ,&nbsp;Ajaz Hussain ,&nbsp;Affiefa Yawer ,&nbsp;Mirza Arfan Yawer ,&nbsp;Khurshid Ayub","doi":"10.1016/j.saa.2024.125329","DOIUrl":"10.1016/j.saa.2024.125329","url":null,"abstract":"<div><div>Our study utilized an experimentally synthesized dye as a reference molecule, employing a donor-π linker-acceptor (D-π-A) framework for organic solar cells. The molecule featured a triazatruxene group linked with alkyl branches as the donor and ethynyl benzoic acid as the acceptor, connected through a derivative of benzothiadiazole as the π linker. To improve optoelectronic and photovoltaic properties, ten theoretically designed dyes (<strong>ZA1–ZA10</strong>) are proposed, differing from the reference (<strong>R</strong>) by modifying the terminal acceptor moiety. Various quantum analyses, including frontier molecular orbitals, optical properties, reorganization energies, binding energies, transition density matrices (TDM), molecular electrostatic potential (MEP), dipole moment, and density of states were carried out at DFT/B3LYP/6-31G(d,p). Ground state geometries revealed a co-planar morphology in <strong>ZA1–ZA10</strong>, facilitating efficient charge transportation. TDM and MEP illustrated improved electronic transitions in the excited states. Computational analyses revealed superior photovoltaic properties of <strong>ZA1–ZA10</strong>. Notably, <strong>ZA5</strong> exhibited the most significant redshift (1021 nm) in absorption, lowest bandgap (1.44 eV), smallest transition energy (1.21 eV), least binding energy (0.23 eV), and improved charge mobilities. Results from the adsorption of <strong>ZA1-ZA10</strong> on the TiO₂ layer confirmed their anchoring potential and effective injection of electrons to anatase (TiO₂)⁹. These significant outcomes promise the potential and novelty of our designed dyes for higher power conversion efficiencies (PCE) in dye-sensitized solar cells (DSSCs).</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570841","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 fluorescence biosensor for organophosphorus pesticide detection with a portable fluorescence device-based smartphone","authors":"Pijika Mool-am-kha ,&nbsp;Samuch Phetduang ,&nbsp;Nopphakon Phongsanam ,&nbsp;Chayada Surawanitkun ,&nbsp;Kessarin Ngamdee ,&nbsp;Wittaya Ngeontae","doi":"10.1016/j.saa.2024.125330","DOIUrl":"10.1016/j.saa.2024.125330","url":null,"abstract":"<div><div>An innovative fluorescence biosensor was successfully developed to detect organophosphorus pesticide (OPs) by utilizing smartphone technology. The assay relied on the enzymatic activity of alkaline phosphatase (ALP), which facilitated the conversion of <strong>L</strong>-ascorbic acid 2-phosphate sesquimagnesium salt hydrate (AAP) into <strong>L</strong>-ascorbic acid (AA). The AA that generated was then reacted<!--> <!-->with <em>o</em>-phenylenediamine (OPD) to yield a fluorescent marker identified as 3-(1,2-dihydroxyethyl)furo[3,4-b]quinoxalin-1(3H)-one (DFQ). A novel bandpass approach was specifically developed for a smartphone that was integrated with a customized portable fluorescence device to measure the fluorescence emission of DFQ. The device has a unique application that converts the fluorescence intensity into an RGB signal. In the presence of OPs, malathion was chosen as the representative of the OPs substance; the enzymatic activity of the ALP was inhibited, resulting in a decrease in fluorescence intensity, which was proportional to the concentration of malathion. Smartphones can be used to measure fluorescence emission, offering a calibration sensitivity more than 70 times higher than that of conventional spectrofluorometer. The recently developed methodology can be employed to identify malathion within the concentration range of 0.1–1 ppm, with a detection limit of 0.05 ppm. The practical applicability of the method was established using vegetable samples, and the acquired results were in good agreement with those obtained using the standard HPLC approach. This innovative method provides both portability and accuracy, while also exhibiting a notable degree of sensitivity in detecting trace<!--> <!-->amounts of OPs.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561242","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 novel phosphate detection sensor: From FTIR to EC-QCL","authors":"Tianyi Shen ,&nbsp;Shichen Gao ,&nbsp;Yachao Liu ,&nbsp;Siyu Wang ,&nbsp;Daming Dong","doi":"10.1016/j.saa.2024.125331","DOIUrl":"10.1016/j.saa.2024.125331","url":null,"abstract":"<div><div>Excessive discharges of industrial and domestic sewage containing high concentrations of phosphorus are causing damage to the environment, so the detection of these pollutants in bodies of water is extremely critical. External cavity quantum cascade laser (EC-QCL) spectroscopy is a novel measurement technology that surpasses conventional infrared spectroscopy techniques. In this research, we propose a transmission detection system with a long optical path based on an EC-QCL for the detection of phosphate concentration in water bodies. Linear regression models were established based on this detection system, with all determination coefficients higher than 0.98 and a minimum detection limit smaller than 5.1 ppm. Additionally, the high-power spectral density of the EC-QCL permits the construction of a model using the raw radiation intensity data, as opposed to the conventional technique which depends on a reference background. The results show that the overall performance of the model based on the raw radiation intensity is similar to that of the model based on absorbance data. The EC-QCL detection system proposed in this study can ensure accuracy in the detection of pollutants, and the advantage of miniaturization provides a novel idea for the following development of portable phosphate in-situ sewage detection sensors.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142565071","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":"Simultaneous production of singlet oxygen and superoxide anion by thiocarbonyl coumarin for photodynamic therapy","authors":"Zhijing Xu ,&nbsp;Yingzhuang Song ,&nbsp;Jinyu Sun","doi":"10.1016/j.saa.2024.125327","DOIUrl":"10.1016/j.saa.2024.125327","url":null,"abstract":"<div><div>Photodynamic therapy (PDT) is a medical treatment that kills target cells through reactive oxygen species (ROS) generated by photosensitizers (PS) and surrounding oxygen under the stimulus of light. Despite of its popularity in cancer treatment, PDT relys on oxygen and therefore suffers from long response time and low efficiency under low-oxygen situations such as tumor hypoxia. Herein, to improve the usage of oxygen and increase ROS yield, we synthesized six potential PSs termed <strong>DC-O</strong>, <strong>DC-S</strong>, <strong>DC-BrO</strong>, <strong>DC-BrS</strong>, <strong>DC-IO</strong>, and <strong>DC-IS</strong>, by modifying coumarins with thiocarbonyl and bromine/iodine. We found that the thiocarbonyl group induces a significant bathochromic shift of the absorption spectra. In addition, the ROS production was significantly improved, likely because these PSs can simultaneously generate singlet oxygen (¹O₂) and superoxide anions (O₂^•−) through different pathways. Among these compounds, <strong>DC-BrS</strong> produces largest amount of ROS and exhibits strongest cytotoxicity towards cells, the survival rate of B16-F10 cells incubated with <strong>DC-BrS</strong> was only 20.7 % after irradiation at 460 nm for 10 min, indicating <strong>DC-BrS</strong> as a strong candidate for photodynamic therapy. Most importantly, this work provides an important direction for the design of PSs in the future.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578100","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":"Colorimetric and smartphone-visual detection of biothiols in human serum and red wine based on POD-like activity of Fe-CDs","authors":"Sijia Xie ,&nbsp;Qiyu Lei ,&nbsp;Linyu Zeng,&nbsp;Hai Xiong","doi":"10.1016/j.saa.2024.125280","DOIUrl":"10.1016/j.saa.2024.125280","url":null,"abstract":"<div><div>An efficient mimic peroxidase platform of Fe-CDs/GOx based on the hybrid cascade system to produce <em>in-situ</em> H₂O₂ for the visualized detection of glucose has been also developed in our group. Herein, the [Fe-CDs + H₂O₂ + TMB] system was further performed to detect the biothiols (GSH, Cys, and Hcy) as representatives of the –SH group. The result exhibits that the higher concentration of biothiols can cause the absorbance signal at 652 nm to decrease, and the deep-blue color of oxTMB turns green until it is faded in 20 min by the naked eye. The colorimetric method showed the LOD are 0.54, 0.29, and 1.41 μM for GSH, Cys, and Hcy respectively, without interference in the presence of other amino acids. The smartphone-based and paper-based determination display good respect for biothiols in human serum or GSH in red wine. These simple and convenient strategies provide potential applications in the fields of clinical diagnosis and foods.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554103","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":"Red fluorescent AIE bioprobes with a large Stokes shift for droplet-specific imaging and fatty liver diagnosis","authors":"Yu-Ting Cai ,&nbsp;Yan-Chao Liu ,&nbsp;Ying-Ying Gu ,&nbsp;Ya-Qi Zhu ,&nbsp;Yong-Hong Liu ,&nbsp;Jing Chen ,&nbsp;Yuan Yang ,&nbsp;Ming-Xuan Liu","doi":"10.1016/j.saa.2024.125325","DOIUrl":"10.1016/j.saa.2024.125325","url":null,"abstract":"<div><div>Lipid droplets (LDs) as spherical dynamic subcellular organelles, play an important role in various cellular functions such as protein degradation, lipid metabolism, energy storage, signal transduction, and membrane formation. Abnormal function of LDs will lead to a series of diseases and hence monitoring the status of LDs is particularly important. In this study, we synthesized a water-insoluble red fluorescent emitting small molecule fluorescent probe (TPE-TCF), which exhibited aggregation-induced emission (AIE) properties and enabled highly selective real-time imaging of LDs (Pearson’s R value was 0.90). More interestingly, this probe was able to track the dynamic processes of LDs in living cells, including lipophagy, and monitor fatty liver disease in mice. Therefore, TPE-TCF with red fluorescence emission, good biocompatibility, large Stokes shift, AIE properties, LDs imaging, and fatty liver recognition capabilities can be practically used in more LDs-related diseases.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537794","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":"Anti-thermal quenching and temperature sensing properties of Er3+/Yb3+ co-doped Sc2O3 phosphors","authors":"ZhenJie Liu,&nbsp;Xuecheng Li,&nbsp;Haoyue Hao,&nbsp;Liang Li","doi":"10.1016/j.saa.2024.125324","DOIUrl":"10.1016/j.saa.2024.125324","url":null,"abstract":"<div><div>Up-conversion luminescence from rare earth doped phosphor is a potential candidate as non-contact temperature sensor. In this work, different Er³⁺ concentration doped Sc₂O₃: Er³⁺/Yb³⁺ phosphors were prepared through typical sol–gel method. The emission intensity reached the maximum as the doping concentration of Er³⁺ was 1.0 mol%. While, different from high concentration (0.5, 1.0 and 2.0) of Er³⁺ doped samples, an abnormal enhancement in the two green emissions and red emission in Sc₂O₃: 0.3 mol% Er³⁺/2 mol% Yb³⁺ phosphors was observed through elevate temperature and the enhancement factor reaches 1.3 as the temperature changed from 303 to 513 K. The reason for this concentration dependent thermal enhancement could be interpreted by the competition between increased energy transfer and non-radiative transition. The temperature sensing properties of samples, including relatively sensitivity, temperature resolution and repeatability were investigated and the maximum values reached 1.03 × 10⁻² K⁻¹ (303 K), 0.524 K (303 K) and 99.65 % (303––513 K), respectively, in Sc₂O₃: 1 mol% Er³⁺/2 mol% Yb³⁺ phosphors. The results imply that they have good temperature sensing ability and can be used as an optical temperature probe in research and production.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537782","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}