Journal of Raman Spectroscopy最新文献_第8页

Characterization of carfentanil and thiofentanil using surface-enhanced Raman spectroscopy and density functional theory 利用表面增强拉曼光谱和密度泛函理论表征卡芬太尼和硫芬太尼

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2024-01-10 DOI: 10.1002/jrs.6643

Rasmus Öberg, Lars Landström, Eduardo Gracia-Espino, Andreas Larsson, Magnus Andersson, Per Ola Andersson

{"title":"Characterization of carfentanil and thiofentanil using surface-enhanced Raman spectroscopy and density functional theory","authors":"Rasmus Öberg, Lars Landström, Eduardo Gracia-Espino, Andreas Larsson, Magnus Andersson, Per Ola Andersson","doi":"10.1002/jrs.6643","DOIUrl":"10.1002/jrs.6643","url":null,"abstract":"Fentanyls are synthetic opioids up to 10,000 times more potent than morphine. Although initially developed for medical applications, fentanyl and its analogues have recently grown synonymous with the ongoing opioid epidemic. To combat the continued spread of these substances, there is a need for rapid and sensitive techniques for chemical detection. Surface-enhanced Raman spectroscopy (SERS) has the potential for trace detection of harmful chemical substances. However, vibrational spectra obtained by SERS often differ between SERS substrates, as well as compared with spectra from normal Raman (NR) spectroscopy. Herein, SERS and NR responses from two fentanyl analogues, carfentanil (CF) and thiofentanil (TF), were measured and analysed with support from density functional theory (DFT) modelling. Using commercially available silver nanopillar SERS substrates, the SERS signatures of samples diluted in acetonitrile between 0.01 and 1000 µg/mL were studied. Relative SERS peak intensities measured in the range of 220–1800 cm−1 vary with concentration, while SERS and NR spectra largely agree for CF at higher concentrations (\u0000<math>\u0000 <mo>≥</mo></math>100 µg/mL). For TF, three distinct NR peaks at 262, 366 and 667 cm−1 are absent or strongly suppressed in the SERS spectrum, attributed to the lone-pair electrons of the thiophene's sulphur atom binding to the Ag surface. The concentration dependence of the Raman peak at \u0000<math>\u0000 <mo>∼</mo></math>1000 cm−1, assigned to trigonal bending of the phenyl ring, approximately follows a Langmuir adsorption isotherm. This work elucidates similarities and differences between SERS and NR in fentanyl detection and discusses the chemical rationale behind these differences.","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"55 4","pages":"481-492"},"PeriodicalIF":2.5,"publicationDate":"2024-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.6643","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139423757","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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High-pressure behavior and stability of synthetic buetschliite K2Ca(CO3)2 up to 19 GPa and 300°C 合成布氏体 K2Ca(CO3)2 在 19 GPa 和 300°C 下的高压行为和稳定性

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2024-01-10 DOI: 10.1002/jrs.6654

Anna Yu Likhacheva, Sofija Miloš, Alexandr V. Romanenko, Sergey V. Goryainov, Anna I. Semerikova, Sergey V. Rashchenko, Ronald Miletich, Anton Shatsky

{"title":"High-pressure behavior and stability of synthetic buetschliite K2Ca(CO3)2 up to 19 GPa and 300°C","authors":"Anna Yu Likhacheva, Sofija Miloš, Alexandr V. Romanenko, Sergey V. Goryainov, Anna I. Semerikova, Sergey V. Rashchenko, Ronald Miletich, Anton Shatsky","doi":"10.1002/jrs.6654","DOIUrl":"10.1002/jrs.6654","url":null,"abstract":"The occurrence of buetschliite, K2Ca(CO3)2, as inclusions in mantle minerals, is considered as one of the keys to understanding phase relationships of dense carbonates and outlines the potential role of potassium carbonates in the Earth's deep carbon cycle. Within this scope, the high-pressure behavior of synthetic buetschliite is characterized by in situ Raman spectroscopy up to 19 GPa and 300°C. Up to 6 GPa, the compression is regular, then the splitting of some of the lattice and internal modes defines the transition to a low-symmetry phase, in analogy to that observed previously in K2Mg(CO3)2. The temperature rise to 300°C shifts the transition pressure from ~6 to ~8 GPa, but on the whole, it does not change the high-pressure behavior of K2Ca(CO3)2. The observed pressure-induced spectral changes are fully reversible at room and elevated temperature. The findings show the expansion of buetschliite baric stability with temperature, which confirms its importance as a constituent of carbonate inclusions in deep minerals.","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"55 4","pages":"517-524"},"PeriodicalIF":2.5,"publicationDate":"2024-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139464839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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A combined approach to the vibrational characterization of medieval paints on parchment: Handheld Raman spectroscopy and micro-SORS 对羊皮纸上的中世纪颜料进行振动表征的综合方法：手持式拉曼光谱和微型 SORS

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2024-01-09 DOI: 10.1002/jrs.6632

Márcia Vieira, Maria J. Melo, Claudia Conti, Federica Pozzi

{"title":"A combined approach to the vibrational characterization of medieval paints on parchment: Handheld Raman spectroscopy and micro-SORS","authors":"Márcia Vieira, Maria J. Melo, Claudia Conti, Federica Pozzi","doi":"10.1002/jrs.6632","DOIUrl":"10.1002/jrs.6632","url":null,"abstract":"A careful analytical study of the paint materials used in medieval illuminated manuscripts and their respective formulations is critical to their preservation. Due to their high value and fragile nature, access to these objects is often limited. Therefore, the development of ad-hoc methodologies allowing researchers to collect data in the least invasive way possible is an essential task in conservation science. This article shows the potential of a combined approach that complements handheld Raman spectroscopy with micro-SORS for the characterization of medieval paints. This methodology was tested on a reference collection of mock-up samples prepared as pure, mixture, and layered paints on parchment, based on historical information regarding paint formulations from Iberian scriptoria. Conventional Raman analysis, carried out by means of two handheld spectrometers, was found particularly effective for materials identification in pure paints and multi-component formulations of increasing complexity. Complementing this data, micro-SORS proved decisive in differentiating between mixture and layered paints in most mock-ups examined, yielding detailed information about the stratigraphy of reference samples produced through the overlaying of different paints. This combined methodology may be helpful to researchers who would like to approach the vibrational characterization of paints applied onto fragile artifacts and supports in a totally non-invasive manner.","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"55 2","pages":"263-275"},"PeriodicalIF":2.5,"publicationDate":"2024-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139420770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Mass-correlated rotational Raman spectra and the structure of furan 质量相关旋转拉曼光谱和呋喃的结构

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2024-01-09 DOI: 10.1002/jrs.6629

Begüm Rukiye Özer, Jong Chan Lee, In Heo, Thomas Schultz

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Peak-aware adaptive denoising for Raman spectroscopy based on machine learning approach 基于机器学习方法的拉曼光谱峰值感知自适应去噪技术

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2024-01-08 DOI: 10.1002/jrs.6648

Juhyung Lee, Woonghee Lee

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Advancing clinical cancer care: Unveiling the power of surface-enhanced Raman spectroscopy 推进临床癌症治疗：揭开表面增强拉曼光谱的神秘面纱

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2024-01-04 DOI: 10.1002/jrs.6637

Xue Li, Guang Yang, Shuwen Zhang, He Ren

{"title":"Advancing clinical cancer care: Unveiling the power of surface-enhanced Raman spectroscopy","authors":"Xue Li, Guang Yang, Shuwen Zhang, He Ren","doi":"10.1002/jrs.6637","DOIUrl":"10.1002/jrs.6637","url":null,"abstract":"Tumors are characterized by abnormal cell growth, which leads to uncontrolled cell proliferation, invasion of surrounding tissues, and potential metastasis to other parts of the body. Current treatments for tumors include surgery, chemotherapy, radiotherapy, targeted therapy, and biological therapy. However, many tumors are detected at advanced stages, limiting the effectiveness of these treatments. Therefore, there is a need to develop more sensitive and efficient techniques to improve patient survival rates. Surface-enhanced Raman scattering (SERS) technology is a highly sensitive molecular detection and characterization technique. It can be combined with histomorphology, immunolabeling assays, and molecular hybridization to achieve quantitative diagnosis at morphological, molecular, and genetic levels. SERS offers advantages such as objectivity, reproducibility, and comparability. However, there are challenges to address, including complex substrate or probe preparation, cumbersome data analysis, and signal reproducibility and reliability. To fully utilize the potential of SERS in the biomedical field and for clinical translation, it is important to optimize the technology and develop more sensitive, accurate, and reliable substrate or probe preparation and analysis methods. This review aims to comprehensively explain the mechanism and unique advantages of SERS technology and discuss its current status, challenges, and prospects in tumor-related research.","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"55 4","pages":"429-444"},"PeriodicalIF":2.5,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139376005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Raman study of the soft modification of graphene by femtosecond laser irradiation 飞秒激光照射石墨烯软改性的拉曼研究

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2024-01-02 DOI: 10.1002/jrs.6647

Diego Soto-Puebla, Susana Alvarez-Garcia

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Three-dimensional plasmonic substrate as surface-enhanced Raman spectroscopy (SERS) tool for the detection of trace chemicals 作为表面增强拉曼光谱 (SERS) 检测痕量化学品工具的三维质子基底

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2024-01-01 DOI: 10.1002/jrs.6649

Navneet Kaur, Gautam Das

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CARS.jl: Efficient fitting of dual-pump multi-species CARS spectra using compressed libraries CARS.jl：使用压缩库高效拟合双泵多物种 CARS 光谱

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2023-12-29 DOI: 10.1002/jrs.6639

M. Greifenstein, A. Dreizler

{"title":"CARS.jl: Efficient fitting of dual-pump multi-species CARS spectra using compressed libraries","authors":"M. Greifenstein, A. Dreizler","doi":"10.1002/jrs.6639","DOIUrl":"10.1002/jrs.6639","url":null,"abstract":"In this publication, we demonstrate the extension of our loss-less library approach previously limited to fitting ro-vibrational N2 CARS spectra for thermometry purposes to accurate and efficient fitting of dual-pump CARS spectra with multiple species. The fundamental reasoning behind the compression approach is to make use of finite resolution effects arising from the laser linewidths, which are typically larger than the transitional linewidths. For accurate reconstruction at runtime of the fit, in addition to the squared modulus and real component, also the imaginary component as well as intra-region species cross terms have to be compressed and tabulated for dual-pump multi-species spectra. The resulting libraries do not require to tabulate combinations of mole fractions, leading to a near linear growth of the library with respect to the number of species. The accuracy and computational efficiency of the method is benchmarked using a reference implementation provided alongside this publication. Library generation times, mainly depending on the underlying spectral model, are typically in the order of seconds to a few minutes. The simulation of a single dual-pump spectrum containing three species is sped up by a factor of >5000 without significantly affecting the accuracy of reconstruction. In a simulated experiment with Stokes-noise imposed data, the time required to it temperature, mole fraction of three resonant species and wavenumber shift on a single spectrum required \u0000<math>\u0000 <mo>≈</mo></math>90 ms.","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"55 4","pages":"459-472"},"PeriodicalIF":2.5,"publicationDate":"2023-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.6639","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139070686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Evaluation of eating quality of white rice using Raman spectroscopy with multivariate analysis 利用拉曼光谱和多元分析评估白米的食用品质

IF 2.5 3区化学

Journal of Raman Spectroscopy Pub Date : 2023-12-26 DOI: 10.1002/jrs.6634

Sohei Yamada, Kohei Saito, Hayato Maeda, Shinichiro Kanda, Toyokazu Uemura, Takayo Ogawa, Satoshi Wada, Yasutaka Hanada

{"title":"Evaluation of eating quality of white rice using Raman spectroscopy with multivariate analysis","authors":"Sohei Yamada, Kohei Saito, Hayato Maeda, Shinichiro Kanda, Toyokazu Uemura, Takayo Ogawa, Satoshi Wada, Yasutaka Hanada","doi":"10.1002/jrs.6634","DOIUrl":"10.1002/jrs.6634","url":null,"abstract":"The present study evaluated the eating quality of uncooked white rice using Raman spectroscopy, operating with a 532 nm excitation beam, in conjunction with multivariate calibration. This analysis was performed to establish correlations between features of the spectra and the results of conventional sensory tests with the aim of establishing calibration models. The accuracy of each model was confirmed based on the associated coefficient of determination (R2), root-mean-square error of calibration and root mean square error of prediction values. Models based on partial least-squares regression provided reasonable predictions (R2 > 0.8) for the eating quality of white rice. In addition, the components affecting total evaluation were evaluated using the variable importance in projection technique, and the results showed that starch, amylose, amino acids, glucans, carbohydrates, and proteins are all crucial in terms of determining the quality of white rice. This newly developed method is likely to be suitable for the evaluation of rice quality and, in principle, could also be applied to the assessment of other foods.","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"55 4","pages":"493-499"},"PeriodicalIF":2.5,"publicationDate":"2023-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139053544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0