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

{"title":"Ultra-fast prediction of D-π-A organic dye absorption maximum with advanced ensemble deep learning models.","authors":"Mohamed M Elsenety","doi":"10.1016/j.saa.2024.125536","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125536","url":null,"abstract":"<p><p>The quick and precise estimation of D-π-A Organic Dye absorption maxima in different solvents is an important challenge for the efficient design of novel chemical structures that could improve the performance of dye-sensitized solar cells (DSSCs) and related technologies. Time-Dependent Density Functional Theory (TD-DFT) has often been employed for these predictions, but it has limitations, including high computing costs and functional dependence, particularly for solvent interactions. In this study, we introduce a high-accuracy and rapid deep-learning ensemble method using daylight fingerprints as chemical descriptors to predict the absorption maxima (λ_max) of D-π-A organic dyes in 18 different solvent environments. This study introduces a novel approach leveraging advanced ensemble deep learning of 10 models of multiple neural architectures including convolutional networks to demonstrate exceptional predictive power in capturing complex relationships between molecular structures with solvent interaction and absorption maximum. Leveraging a comprehensive range of molecular descriptors from organic dye fingerprints, we developed a highly accurate ensemble model with an R² of 0.94 and a mean absolute error (MAE) of 8.6 nm, which enhances predictive accuracy and significantly reduces computational time. Additionally, we developed a user-friendly web-based platform that allows for quick prediction of absorption maxima including solvent effect. This tool, which directly uses SMILES representations and advanced deep learning techniques, offers significant potential for accelerating the discovery of efficient dye candidates for various applications, including solar energy, environmental solutions, and medical research. This research opens the door to more effective next-generation dye design, which will facilitate rapid testing in a variety of fields and design an efficient new material.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125536"},"PeriodicalIF":0.0,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142840687","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":"Rapid detection and classification of pharmaceutical molecules using Ag/ZIF-8/TNTs composite substrate.","authors":"Jinmei Chen, Yudong Lu, Chunling Xie, Xiufeng Xiao","doi":"10.1016/j.saa.2024.125566","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125566","url":null,"abstract":"<p><p>Discarded drugs in the ecosystem pose a significant threat to human health and are a global health problem. Therefore, it is essential to establish effective detection and degradation strategies. Metal-organic framework ZIF-8 and Ag NPs were separately grown on titanium dioxide nanotube arrays (TNTs), resulting in the successful synthesis of cost-effective Ag/ZIF-8/TNTs composite substrates. These substrates were able to detect methylene blue (MB) at a low concentration of 1 × 10^-13 M, with a surface-enhanced Raman scattering (SERS) analysis enhancement factor (AEF) of 1.4 × 10⁷, which was higher than other similar substrates. Importantly, the device exhibited high sensitivity and accuracy for rapid detection and classification. Furthermore, this device successfully detected and classified Ibuprofen, Vancomycin, and Doxorubicin with 100 % accuracy using their SERS signatures. Additionally, the Ag/ZIF-8/TNTs substrates showed excellent photocatalytic degradation capability and could be reused without significant loss in activity after five cycles of use. The dual-functional Ag/ZIF-8/TNTs substrates were cost-effective and efficient for the detection and treatment of pollutants in wastewater.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125566"},"PeriodicalIF":0.0,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142820498","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":"Assessment of methodologies based on the formation of antiparallel triplex DNA structures and fluorescent silver nanoclusters for the detection of pyrimidine-rich sequences.","authors":"Carlos Poyato, Javier Pacheco, Arnau Domínguez, Ramon Eritja, Anna Aviñó, Raimundo Gargallo","doi":"10.1016/j.saa.2024.125567","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125567","url":null,"abstract":"<p><p>In this work, strategies for the detection of pyrimidine-rich DNA target sequences based on the formation of duplex and antiparallel triplex structures are studied. The presence of the target is detected from the changes in fluorescence of silver nanoclusters stabilized by the corresponding complementary DNA probes. In all cases, the formation of intermolecular structures has been assessed by means of melting experiments and multivariate analysis. In the case studied, it has been observed that the formation of antiparallel triplex structures produces changes in fluorescence properties that could be more useful for analytical purposes than those observed when only duplex structures are formed. In particular, the use of silver nanoclusters confined within a loop rich in cytosine-type bases in the antiparallel triplex structure resulting from the interaction of probe and analyte has been shown to produce an increase in red fluorescence. This latter probe has been shown to be selective against target sequences that have mismatches that could affect the formation of stable duplex structures, while it has been shown to tolerate a small number of purine mismatches that could affect the stability of the resulting antiparallel triplex structure. As a final remark, it should be noted that this methodology could also be used in the development of analytical procedures that allow the detection of antiparallel triplex structures, which are difficult to observe with other spectroscopic methods.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125567"},"PeriodicalIF":0.0,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142822998","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":"Label-free and real-time assessment of 660 nm red light photobiomodulation induced molecular alterations in human adipose derived mesenchymal stem cells using micro Raman spectroscopy.","authors":"Mahima Rastogi, Aniket Chowdhury, Sourabrata Chakraborty, Khageswar Sahu, Shovan Kumar Majumder","doi":"10.1016/j.saa.2024.125552","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125552","url":null,"abstract":"<p><p>Therapeutic applications involving mesenchymal stem cells (MSCs) encounter challenges of attaining therapeutically potent and scaled up number during in-vitro batch culture. Recently, photobiomodulation (PBM) has emerged as a non-pharmacological method for enhancing MSC number, potency, and secretome production. However, the absence of a versatile, non-invasive technique to accurately identify PBM-induced biochemical alterations hinders the clinical translation of the approach. Raman spectroscopy (RS) can be a potential solution to this challenge. In this study, we demonstrate the utility of micro-RS to determine red light (∼660 nm) induced molecular alterations in human adipose tissue derived MSCs (hADMSCs) exposed to three different red light (∼660 nm) fluence; ∼3, 6 and 9 J/cm². While the immediate changes in response to ∼660 nm exposure are subtle, at 6 and 24 h, there is increase in peak intensity of reducedCytochromes c, c1 and b, phenylalanine,CN stretching, CC lipids, OPO stretchingin cells. Maximum increase in intensity of these peaks was observed at ∼6 J/cm². Raman peak at 1585 cm^-1, assigned to stretching vibration (CαCm) asymmetry of reduced Cyt c and sensitive to cellular redox status, shows notable change. Further, the intensity ratio of 1585 cm^-1 and 1452 cm^-1, a suggestive Raman biomarker for cell proliferation, is increased in cells exposed to ∼3 &  ∼6 J/cm² followed by a decrease in cells exposed to ∼9 J/cm². Furthermore, both micro-RS intensity ratio (1585 cm^-1/1452 cm^-1) and MTT data on cell viability are in qualitative agreement with each other and show biphasic response to ∼660 nm exposure. While these results suggest the utility of micro-RS for label free assessment of PBM induced changes in hADMSCs, detailed studies on other cell types are necessary to validate the utility of micro-RS in this field.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125552"},"PeriodicalIF":0.0,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796708","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":"Characterization of human Urotensin II peptide adsorbed on silver electrode by surface-enhanced Raman scattering spectroscopy.","authors":"Aliona Klimovich, Lena Golubewa, Yaraslau Padrez, Ieva Matulaitiene","doi":"10.1016/j.saa.2024.125565","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125565","url":null,"abstract":"<p><p>The cyclic human neuropeptide Urotensin II (hU-II) is an important regulatory peptide found in the central nervous system, cardiovascular system, kidney, etc., however, its conformational structure and dynamics in aqueous solutions have not been studied in detail experimentally. In the present study, the structure of hU-II and the mechanism of its adsorption on the electrochemically roughened Ag electrode are investigated using electrochemical surface-enhanced Raman scattering spectroscopy (EC-SERS) in the voltage range from -1.0 to 0.0 V. We show that the adsorption of the hU-II peptide on the roughened Ag surface without the applied potential occurs mainly through the Phe⁶ and Trp⁷ residues of the cyclic hexapeptide sequence c[Cys⁵-Phe⁶-Trp⁷-Lys⁸-Tyr⁹-Cys¹⁰]. Under the applied negative potentials, a rearrangement of the Phe⁶ and Trp⁷ residues relative to the Ag electrode surface occurs, changing the orientation of the ring plane from an angle to a vertical. This favors the approach of the Lys⁸ and Tyr⁹ residues to the Ag surface and the additional anchoring of the hU-II peptide to the surface. The results of the detailed analysis of the interaction of the hU-II peptide with the solid-liquid interface obtained with EC-SERS can contribute to the understanding of the mechanisms of hU-II interaction with its receptor and help in the development of pharmacological analogs of hU-II in the future.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125565"},"PeriodicalIF":0.0,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142820492","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":"Surface encapsulation of ZIF-8 on Ag nanoparticles modified cotton swab for highly rapid and selective surface-enhanced Raman spectroscopy analysis of glucose and lactic acid in human sweat.","authors":"Yahao Liu, Dabing Ren, Ying Gu, Fengmin Duan, Lunzhao Yi, Kun Ge","doi":"10.1016/j.saa.2024.125525","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125525","url":null,"abstract":"<p><p>Herein, ZIF-8 shell encapsulated Ag nanoparticles decorated cotton swab (CS@Ag@ZIF-8) was firstly designed and prepared for highly rapid and selective surface-enhanced Raman spectroscopy (SERS) analysis of glucose and lactic acid in human sweat. The CS not only act as support matrix for Ag modification and ZIF-8 encapsulation, but also provide great potential in-situ analysis of human sweat with low cost. The as-developed CS@Ag@ZIF-8 shows high SERS activity owing the good adsorption of ZIF-8 shell and electromagnetic enhancement of AgNPs. The 4-mercaptophenylboronic acid (4-MPBA) and 5,5'-dithiobis-(2-nitrobenzoic acid) (DTNB) with limits of detection (LOD) of 1.0 and 10.0 ng/L can be reached, as well as enhancement factor of 10⁸ level. In addition, the good stability and repeatability of CS@Ag@ZIF-8 can be obtained in various conditions. The recognition probes based on 4-MPBA and DTNB modified CS@Ag@ZIF-8 were fabricated for rapid and selective detection of glucose and lactic acid in human sweat. The promising linearity in range of 0.1-100.0 μmol/L and 0.1-50.0 mmol/L with LOD of 0.04 μmol/L and 0.03 mmol/L for glucose and lactic acid were achieved, respectively. The detection errors between commercial meter and developed method was in range of -6.4 to 6.0 %. Our results provide a promising strategy in fabrication of portable SERS substrates with satisfied performance for rapid, selective and in-situ quantification of biomolecules in complex biological samples.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125525"},"PeriodicalIF":0.0,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142793046","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":"Sulfonium perchlorate based near-infrared fluorescent probe targeting lysosome for pH imaging in living cells and tumor-bearing mice.","authors":"Tongxin Zhang, Jincheng Wang, Fengxian Wang, Lisha Wu, Chenyue Wang, Jiawei Zeng, Yixin Xu, Wei Xie, Xiuhong Lu","doi":"10.1016/j.saa.2024.125558","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125558","url":null,"abstract":"<p><p>Due to the accumulation of lactate and other acidic metabolites from insufficient blood supply and hypoxia, the acidic microenvironment of tumors not only accelerates tumor growth and spread but may also affect immune cell function, thereby aiding tumor development. Therefore, real-time monitoring of pH fluctuations in intracellular and living systems provides crucial insights into physiological and pathological processes. This research introduced a novel NIR fluorescent probe, termed SOH, for pH imaging in living cells and tumor-bearing mice. This sulfonium perchlorate probe exhibited excellent optical properties, including large Stokes shift, significant lysosome-targeting capability, and superior photostability. SOH was effectively used for real-time pH imaging in HepG2 cells and for visualizing the weakly acidic microenvironment within tumor tissue in mice. It shows promising potential as an early tumor diagnostic tool in vivo.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125558"},"PeriodicalIF":0.0,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142848761","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":"High-performance nitrogen-doped green fluorescent carbon dots for applications in rapid detection of chlortetracycline and fluorescent film.","authors":"Jing Hu, Xiang Long, Shaogui Wu","doi":"10.1016/j.saa.2024.125564","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125564","url":null,"abstract":"<p><p>Chlortetracycline (CTC), a widely used antibiotic, poses potential health risks due to its residues in animal products, making its detection crucial for environmental and human health. This study introduces a novel, rapid, and sensitive method for CTC detection utilizing nitrogen-doped green fluorescent carbon dots (G-CDs) synthesized through a simple hydrothermal process. The G-CDs exhibit strong green fluorescence and high quantum yield, demonstrating excellent selectivity and sensitivity for CTC detection. An investigation of the fluorescence quenching mechanism revealed a combination of static quenching and the inner filter effect (IFE). Additionally, the incorporation of G-CDs into a polyvinyl alcohol (PVA) film resulted in a fluorescent hybrid polymer film with potential applications in optoelectronics. This research not only provides a cost-effective and reliable approach for CTC detection but also expands the utility of high-fluorescence carbon dots in practical applications, contributing to advancements in both environmental monitoring and materials science.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125564"},"PeriodicalIF":0.0,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142815308","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 the interaction of ethyl cinnamate in 2-hydroxypropyl and methyl-β-cyclodextrin by spectroscopic and theoretical evaluation for enhanced antibacterial activities.","authors":"Subramanian Siva, Venkatasamy Meenatchi, Gajanan A Bodkhe, Myunghee Kim","doi":"10.1016/j.saa.2024.125521","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125521","url":null,"abstract":"<p><p>Essential oil components are the most common agents used to inhibit pathogens. Ethyl cinnamate (ECIN) is a hydrophobic essential oil component with well-known antibacterial properties but is poorly soluble in water, which limits its applications. In this study, inclusion complexes (ICs) were prepared by encapsulating ECIN in β-cyclodextrin (βCD), 2-hydroxypropyl-βCD, or methyl-βCD using an ultrasonication method to enhance water solubility and thermal and antibacterial properties. UV-Vis absorption and fluorescence spectral results indicated strong non-covalent interactions between ECIN and βCD derivatives in aqueous solution, and double reciprocal profiles revealed a guest:host stoichiometry of 1:1. Fourier-transform infrared and proton nuclear magnetic resonance spectroscopy investigations revealed that the phenyl ring of ECIN is located deeply in the CD nanocavities. X-ray diffraction, ultraviolet-visible diffuse reflectance spectroscopy, photoluminescence, and field emission scanning electron microscopy were performed to obtain crystalline, optical, and morphological information on solid ECIN-CDs. Thermogravimetric/differential thermal studies confirmed the improved stability of ECIN in solid CD-ICs by detecting an increase in the degradation temperature of ECIN from 50-140 °C to 310-410 °C. Further, the geometrical and frontier molecular orbital structures of the ECIN-CDs were theoretically evaluated using parametric method-3. Finally, antibacterial assays conducted against the foodborne pathogens Staphylococcus aureus and Escherichia coli and revealed that encapsulated ECIN had a greater inhibitory effect, which suggested the devised nanocarriers promote the solubilization of essential oil components in aqueous solutions.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125521"},"PeriodicalIF":0.0,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796693","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":"Anthracene appended AIEgen as a reversible fluorescence sensor for hazardous cyanide ion in environmental samples and fabrication of portable test kit for on spot detection.","authors":"Pranjalee Yadav, Aayoosh Singh, Gautam Kumar, Saumya Singh, Vinod P Singh","doi":"10.1016/j.saa.2024.125557","DOIUrl":"https://doi.org/10.1016/j.saa.2024.125557","url":null,"abstract":"<p><p>CN^- is a frequently encountered pollutant in water and soil. Due to its extreme lethal effect on mammals, serious consideration and efforts are needed for monitoring this hazardous anion. To address this challenge, herein, an anthracene-appended AIEgen (ACFH) has been synthesized and developed for selective fluorometric detection of CN^- ion. The detection limit of the probe has been found to be 3.42 × 10^-7 M (8.89 ppb), which is much lower than WHO standard (2.7 × 10^-6 M). The interaction with CN^- causes deprotonation of the probe and subsequent loss of planarity, which has been thoroughly confirmed from ¹H NMR titrations and DFT calculations. The reversibility and reusability of ACFH and corresponding logic gates enhance its sensing performance and efficacy. Notably, it has been utilized to meritoriously quantify CN^- in various water samples and the fabrication of a portable test kit for monitoring CN^- in real time. In addition, the aggregation induced emission (AIE) property has been precisely explored with the aid of fluorescence spectroscopy, dynamic light scattering (DLS), scanning electron microscopy (SEM), fluorescence quantum yield and lifetime analysis.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125557"},"PeriodicalIF":0.0,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796705","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}