Journal of Raman Spectroscopy最新文献

{"title":"Experimental and Theoretical Evidence of Weak Spin–Lattice Coupling in the Double Perovskite Sr2YRuO6","authors":"Hsiang-Lin Liu,&nbsp;Bommareddy Poojitha,&nbsp;Yi-Lin Lin,&nbsp;Hsiao-Wen Chen,&nbsp;Chao-Hung Du,&nbsp;Ting-Hua Lu,&nbsp;Supratik Mukherjee,&nbsp;A. C. Garcia-Castro,&nbsp;Ganapathy Vaitheeswaran","doi":"10.1002/jrs.6758","DOIUrl":"https://doi.org/10.1002/jrs.6758","url":null,"abstract":"<div>\u0000 \u0000 <p>Sr₂YRuO₆ is a material that provides an ideal platform for studying magnetic frustration in three-dimensional geometries. Herein, we combine Raman spectroscopy and density functional theory calculations to establish connections between the lattice dynamics and magnetic states in Sr₂YRuO₆ single crystals. The x-ray diffraction profiles reveal that Sr₂YRuO₆ possesses an ordered double-perovskite structure with distorted monoclinic symmetry. Three magnetic phase transitions are observed and linked to the presence of weak ferromagnetism at 135 K and short- and long-range antiferromagnetic orderings at 32 and 26 K. The oxygen-octahedron antistretching and stretching modes, observed at 570 and 766 cm⁻¹, exhibit anomalies near the magnetic phase transition temperatures, indicating an intriguing interplay between the lattice and spin degrees of freedom. Their spin–phonon coupling constants of 0.7 cm⁻¹ reflect the weak spin–lattice interactions in Sr₂YRuO₆.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"56 3","pages":"286-296"},"PeriodicalIF":2.4,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143565394","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}

{"title":"Conformation Dependence of Phenylalanine Characteristic Raman Markers","authors":"Belén Hernández,&nbsp;Yves-Marie Coïc,&nbsp;Sergei G. Kruglik,&nbsp;Santiago Sanchez-Cortes,&nbsp;Mahmoud Ghomi","doi":"10.1002/jrs.6759","DOIUrl":"https://doi.org/10.1002/jrs.6759","url":null,"abstract":"<div>\u0000 \u0000 <p>Conformational dependence of six characteristic phenylalanine (Phe) Raman markers (F_i, i = 1, …, 6) was assessed through a multiconformational approach. Herein, aqueous solution off-resonance Raman spectra of the cationic species of the tripeptide Gly-Phe-Gly, with amine/amide backbone terminal groups, accompanied by the density functional theory calculations, using three different hybrid functionals (B3LYP, wB97XD and M062X), were presented. A set of 15 initial conformers, having five types of backbone secondary structures (β-strand, polyproline-II, helical, classic and inverse γ-turn) and three plausible side chain orientations, were submitted to geometry optimization. The optimized conformers permitted analysing the effect of non-bonded interactions, such as intramolecular hydrogen bonds, as well those occurring through space between aromatic side chain and adjacent peptide bonds. It has been shown that M062X was the only functional capable of maintaining the stability of all conformers, especially those having an inverse γ-turn backbone. In all calculations, extended chains (β-like) and classic γ-turn structures were shown to form the lowest and the highest energy conformers, respectively. Helical and pP-II structures belong to intermediate energy conformers. Raman spectrum was calculated by the thermal (Boltzmann) average of those spectra arising from the whole optimized conformers. An increasing global improvement of the spectral shape is to be noticed in going from the data obtained B3LYP to ωB97XD and M062X. Furthermore, explicit hydration of conformers improves the quality of the calculated spectrum by means of M062X. Wavenumber dispersion of the characteristic Raman markers revealed that F₅ (~1004 cm⁻¹) has the lowest dispersion (≤ 1 cm⁻¹), remaining unaffected by explicit hydration. In contrast, F₃ (~1207 cm⁻¹) shows the largest shift (≤ 6 cm⁻¹), whereas a moderate one (≤ 3 cm⁻¹) was predicted for F₁ (~1605 cm⁻¹), F₂ (~1586 cm⁻¹) and F₄ (~1035 cm⁻¹). Explicit versus implicit hydration seems to affect the wavenumber dispersion of F₆ (~622 cm⁻¹). It can be concluded that the conformational sensitivity of the Phe characteristic markers basically arises from the nature of their vibrational motions.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"56 3","pages":"262-277"},"PeriodicalIF":2.4,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143565429","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}

{"title":"Applications of Raman Spectroscopy in Art and Archaeology","authors":"Anastasia Rousaki,&nbsp;Juan Manuel Madariaga","doi":"10.1002/jrs.6756","DOIUrl":"https://doi.org/10.1002/jrs.6756","url":null,"abstract":"&lt;p&gt;Raman spectroscopy is considered as one of the most valued and important techniques in the art and archaeology analysis field. Its increasing importance when the technique is applied on cultural heritage objects is reflected on the number of &lt;i&gt;peer reviewed&lt;/i&gt; papers published each year on a variety of journals regarding cultural heritage science, analytical chemistry and (vibrational) spectroscopy, among others. Moreover, the importance of the application Raman spectroscopy on works of art and archaeology together with its improvements and breakthroughs is underlined on dedicated international scientific conferences (and sessions) such as the International Conference on the Application of Raman Spectroscopy in Art and Archaeology (RAA).&lt;/p&gt;&lt;p&gt;The RAA conferences is a great gathering of scientists working on Raman spectroscopy and its instrumental developments and an excellent opportunity to be informed on the latest advances of the technique on Cultural Heritage studies. The first edition of the RAA conference was realized in London in 2001 [&lt;span&gt;1&lt;/span&gt;], followed by Ghent (2003) [&lt;span&gt;2&lt;/span&gt;] and then Paris (2005) [&lt;span&gt;3&lt;/span&gt;], Modena (2007) [&lt;span&gt;4&lt;/span&gt;], Bilbao (2009) [&lt;span&gt;5&lt;/span&gt;], Parma (2011) [&lt;span&gt;6&lt;/span&gt;], Ljubljana (2013) [&lt;span&gt;7&lt;/span&gt;], Wroclaw (2015) [&lt;span&gt;8&lt;/span&gt;], Évora (2017) [&lt;span&gt;9&lt;/span&gt;] and Potsdam (2019) [&lt;span&gt;10&lt;/span&gt;]. The 11&lt;sup&gt;th&lt;/sup&gt; edition of the RAA conference (RAA2023, 6 to 9 September 2023) was hosted by the National Gallery-Alexandros Soutsos Museum, located in Athens, Greece in collaboration with Ghent University, Ghent, Belgium. For the first time, the RAA2023 conference included a &lt;i&gt;two-day&lt;/i&gt; Raman spectroscopy training school (4 to 5 September 2023) on selected topics addressed to students and early career researchers.&lt;/p&gt;&lt;p&gt;As the previous editions, the scientific programme was focused on characterization of materials associated with cultural heritage research (natural and synthetic inorganic and organic materials including biological materials), degradation processes, conservation related themes and challenges, surface enhanced Raman spectroscopy (SERS), chemometrics, Raman spectroscopy related topics in paleontology, paleoenvironment and archaeology, the development and progresses of Raman techniques and the application, advantages and challenges of new Raman instrumentation. The aforementioned topics can be connected either to laboratory or in situ analysis, or both while Raman spectroscopy should act as a core technique in studies that include other analytical techniques. During the RAA2023, these type of studies were organized in 3 keynote and 1 plenary lectures, 30 oral presentations, 4 sponsor oral presentations and 37 poster presentations. The RAA2023 conference garnered 100 registries from 21 countries. There were 332 authors and co-authors in the studies of the conference's scientific programme.&lt;/p&gt;&lt;p&gt;This special issue includes 14 selected manuscripts reflecting th","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"55 12","pages":"1218-1223"},"PeriodicalIF":2.4,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.6756","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142851383","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}

{"title":"The Complementary Use of Raman, ATR-FTIR Spectroscopy, and Chemometrics for Investigating the Deterioration of Artificially Aged Parchment","authors":"Ekaterini Malea,&nbsp;Stamatis C. Boyatzis,&nbsp;Dimitris Karlis,&nbsp;Dimitrios Palles,&nbsp;Soghomon Boghosian,&nbsp;Spiros Zervos","doi":"10.1002/jrs.6755","DOIUrl":"https://doi.org/10.1002/jrs.6755","url":null,"abstract":"<p>Among the materials constituting our cultural heritage, parchment has a significant role as the substrate of many archival documents. The assessment of its state of preservation has an important benefit to conservation and delineates the adequate preventive measures that would lead to better-controlled storage and exhibition conditions in museums and libraries worldwide. In the framework of this project, artificial aging of 48 new goat parchment samples was performed to induce deterioration similar to naturally aged parchment exposed to atmospheric pollutants. Five factors have been examined: relative humidity; NO₂; SO₂; exposure time, and the order of sequential exposure to NO₂ and SO₂. Temperature was kept constant at 25°C, while the effect of the above-mentioned factors was examined at two levels (low and high). Statistics was involved in advance in the experimental design. Raman spectroscopy along with attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy were used to investigate the condition of collagen in parchment. The entire set of environmental factors along with detected changes in the spectra were investigated through a chemometrics scheme involving analysis of variance (ANOVA). According to the results, the onset of collagen's secondary structure decomposition was observed. Statistical elaboration of data reveals that the two analytical methods (Raman and ATR-FTIR) function in a complementary manner related to the molecular changes and the chemical reactions that happen. In conclusion, both methods can increase their impact on the investigation of parchment degradation if they are combined with other analytical methods and chemometric applications.</p>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"55 12","pages":"1266-1280"},"PeriodicalIF":2.4,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.6755","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142851384","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}

{"title":"Archaeometric Study of the Colorants in the Finds From the 4th Century BC Cist Tomb at Lakkoma, Chalcidice","authors":"Svetlana Vivdenko,&nbsp;Athina Vasileiadou,&nbsp;Maria Tsimbidou-Avlonitou,&nbsp;Alexandros Konstanta,&nbsp;Lydia Avlonitou,&nbsp;Nikolaos Zacharias","doi":"10.1002/jrs.6754","DOIUrl":"https://doi.org/10.1002/jrs.6754","url":null,"abstract":"<div>\u0000 \u0000 <p>The analytical findings concerning the red pigments used on various decorative features originating from a Macedonian, as well as the purple dye from the deceased's attire, are presented. The cist tomb, discovered in 1987 at the area of Lakkoma Chalcidice (Macedonia, Greece), dated to the 4th century <span>bc</span> and featured a wooden funeral couch with intricate ornaments, such as clay “eyes,” colored plaster, and clay gorgoneions. Vermilion and red ochre served as the main pigments of these decorative features. The pigments were applied in various combinations to produce a range of red hues, from deep to bright red. Furthermore, the precious vermilion was also used in every element of the couch. The stucco on the decoration was gypsum, whereas the preparation layers over clay and stucco elements consisted of calcite and lead white, respectively. The cloth covering the deceased was dyed with the most expensive organic dye of antiquity, the Tyrian (shellfish) purple. In this research, the preliminary identification of the chromophoric minerals in the colors of the samples was carried out with the examination of their optical characteristics in thin sections using polarizing light microscope (PLM) and with portable XRF. Physicochemical techniques, Raman and HPLC, were also used to definitively identify the pigments. Portable Raman spectrometer was used for the in situ analysis of the inorganic colorants of the decorative materials, whereas laboratory Raman spectrometer served for the identification of inorganic and organic colorants of the grain samples and the dye. High-pressure liquid chromatography with diode array detector (HPLC-DAD) was applied for the identification of the coloring components of the purple organic dye from the deceased's clothes. The samples examined (0.5- to 1.5-mm diameter) were collected during the initial cleaning of the surface.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"55 12","pages":"1322-1332"},"PeriodicalIF":2.4,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142851581","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}

{"title":"Flashforward: The Current and Future Applications of Vibrational Spectroscopy for Forensic Purposes","authors":"Riley M. Alpuché,&nbsp;Bhavik Vyas,&nbsp;Igor K. Lednev","doi":"10.1002/jrs.6750","DOIUrl":"https://doi.org/10.1002/jrs.6750","url":null,"abstract":"<div>\u0000 \u0000 <p>Vibrational spectroscopy combined with machine learning has a great potential for forensic applications. For example, handheld Raman spectroscopic instruments are already used by law enforcement agencies for precise, confirmatory identification of drugs. Beyond drug identification, several emerging technologies based on vibrational spectroscopy are currently under development for forensic investigative purposes, including the analysis of questioned documents, gunshot residue, fabrics, soil, hair, nails, and nail polish. This article provides a comprehensive overview of the application of vibrational spectroscopy in various areas of forensic analysis, particularly focusing on forensic serology and the analysis of trace evidences. In the case of forensic serology, the methodology allows for determining complex aspects of serological casework, including the time since deposition of a stain, as well as the phenotypic profile of the stain donor—namely, sex, race, and age. Furthermore, gunshot residues can be accurately identified by grain, caliber, and manufacturer when Raman spectroscopy is paired with machine learning. This integration of advanced spectroscopic techniques with machine learning holds great promise for furthering both the accuracy and efficiency of investigations, helping to reduce the total backlog of evidence investigation currently plaguing modern forensic laboratories.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"56 3","pages":"193-206"},"PeriodicalIF":2.4,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143565451","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}

{"title":"Resonance Raman Scattering of Topological Insulators Bi2Te3 and Bi2 − xSbxTe3 − ySey Thin Films","authors":"N. Kumar,&nbsp;N. V. Surovtsev,&nbsp;D. V. Ishchenko,&nbsp;P. A. Yunin,&nbsp;I. A. Milekhin,&nbsp;O. E. Tereshchenko,&nbsp;A. G. Milekhin","doi":"10.1002/jrs.6751","DOIUrl":"https://doi.org/10.1002/jrs.6751","url":null,"abstract":"&lt;p&gt;Phonon occupation is temperature (&lt;i&gt;T&lt;/i&gt;) dependent; it may participate in scattering with electronic states of topological insulators (TIs). Longitudinal optical (LO) phonons \u0000&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msubsup&gt;\u0000 &lt;mi&gt;A&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mi&gt;g&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/msubsup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{A}}_{1g}&amp;#x0005E;1 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; and \u0000&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msubsup&gt;\u0000 &lt;mi&gt;A&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mi&gt;g&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/msubsup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{A}}_{1g}&amp;#x0005E;2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; in Bi&lt;sub&gt;2 − x&lt;/sub&gt;Sb&lt;sub&gt;x&lt;/sub&gt;Te&lt;sub&gt;3 − y&lt;/sub&gt;Se&lt;sub&gt;y&lt;/sub&gt; (BSTS) was resonantly excited by a photon energy (E&lt;sub&gt;&lt;i&gt;p&lt;/i&gt;&lt;/sub&gt;) 2.33 eV due to electronic transition of unoccupied conduction band. The intensity of these modes was enhanced in Bi&lt;sub&gt;2&lt;/sub&gt;Te&lt;sub&gt;3&lt;/sub&gt; film at E&lt;sub&gt;&lt;i&gt;p&lt;/i&gt;&lt;/sub&gt; 1.87 eV, which is close to the electronic transition of unoccupied Dirac states. Fröhlich coupling strength was the main mechanism for higher intensity of \u0000&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msubsup&gt;\u0000 &lt;mi&gt;A&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mi&gt;g&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/msubsup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{A}}_{1g}&amp;#x0005E;1 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; and \u0000&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msubsup&gt;\u0000 &lt;mi&gt;A&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mi&gt;g&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/msubsup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{A}}_{1g}&amp;#x0005E;2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; modes. At 300 K, the intensity of the \u0000&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msubsup&gt;\u0000 &lt;mi&gt;A&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mi&gt;g&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/msubsup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{A}}_{1g}&amp;#x0005E;2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; mode was significantly decayed in both the BSTS and Bi&lt;sub&gt;2&lt;/sub&gt;Te&lt;sub","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"56 3","pages":"207-217"},"PeriodicalIF":2.4,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143564677","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}

{"title":"The Characterization of the Lattice Vibrations of Ammonium Nitrate in ANFO Mixture After Authentic Detonations Using Confocal Raman Microscopy and Single Crystal X-Ray Diffraction","authors":"Jared Estevanes,&nbsp;Nicholas Jernigan,&nbsp;Christopher Zall,&nbsp;Geraldine Monjardez","doi":"10.1002/jrs.6752","DOIUrl":"https://doi.org/10.1002/jrs.6752","url":null,"abstract":"<div>\u0000 \u0000 <p>This study aimed to characterize ammonium nitrate lattice vibrations in an ammonium nitrate and fuel oil mixture (ANFO) following authentic explosive events using confocal Raman microscopy and single-crystal X-ray diffraction (XRD). Two simulated IEDs were constructed and detonated, consisting of several different substrate materials, using ANFO as the main charge. Crystalline material was observed to be growing on several of the postblast substrates. Microscopical examination revealed the crystalline material to have isotropic and anisotropic characteristics. Following recrystallization from water, the material was identified as ammonium nitrate. Single-crystal X-ray diffraction enabled the identification of the unit cells and molecular structures of the crystals formed after the blast. The values corresponded to the known Phase IV structure of recrystallized ammonium nitrate; however, there were minor yet statistically significant variations in the distances in the unit cell dimensions and O–N–O angles. Ex situ analysis of isotropic crystalline fragment using confocal Raman microscopy determined that lattice vibrations within the material were different than the ANFO intact reference, with the blue shifting of several bands, the emergence of new bands, and the loss of other characteristic bands. It was determined that the isotropic crystalline material observed in the postblast residue consisted of stressed state Phase IV AN. This suggests that a thermal change of AN can be observed in the microscopical characteristics and Raman spectrum of the crystals, demonstrating the importance of low frequency Raman spectroscopy (10–250 cm⁻¹), which allows the identification of distinct spectral features of crystalline salts.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"56 2","pages":"146-154"},"PeriodicalIF":2.4,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362998","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}

{"title":"Raman Spectroscopy Reveals Microparticles in Synovial Fluids of Patients With Suspected Implant-Related Complications","authors":"Tom Niessink,&nbsp;Jorrit W. A. Schoenmakers,&nbsp;Matthijs Janssen,&nbsp;Marjan Wouthuyzen-Bakker,&nbsp;Sjouke Piersma,&nbsp;Marleen van Oosten,&nbsp;Jan Maarten van Dijl,&nbsp;Cees Otto,&nbsp;Tim L. Jansen","doi":"10.1002/jrs.6753","DOIUrl":"https://doi.org/10.1002/jrs.6753","url":null,"abstract":"<p>Prosthetic implant-associated inflammation and failure can be caused by bacterial infections and mechanical wear of the prosthesis. Currently, there is no diagnostic modality that allows simultaneous identification of both causes of implant failure. Here, we present a proof-of-principle study to assess whether Raman spectroscopy can be applied to diagnose implant failure. Synovial fluids from 10 patients with a clinical suspicion of implant-related complications were previously collected and cultured to determine the presence of bacteria. The presence of microparticles in these synovial fluids was assessed by Raman spectroscopy and verified by scanning electron microscopy combined with energy-dispersive X-ray spectroscopy (SEM-EDX). For control, the possibility to detect in vitro<i>-</i>cultured <i>Staphylococcus aureus</i> by Raman spectroscopy was investigated. Raman spectroscopy revealed that all 10 synovial fluid samples contained microparticles: eight contained microplastics (polyethylene, polypropylene, and polystyrene), and nine contained titanium dioxide nanoparticles (anatase and rutile) as verified by SEM-EDX. There was no clear difference in the microparticle content of synovial fluids with or without bacteria. Raman signals relating to individual bacteria and clusters of bacteria were detectable in in vitro cultures of <i>S. aureus</i>, but it was not possible to demonstrate the presence of bacteria in synovial fluids by Raman spectroscopy. Raman spectroscopy is a potential tool for characterizing microparticles in synovial fluids from patients with implant-related complications. This is of clinical relevance as these microparticles can cause joint inflammation. The identification of bacteria by Raman spectroscopy is feasible, but further research is needed before clinical implementation.</p>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"56 2","pages":"127-134"},"PeriodicalIF":2.4,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jrs.6753","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362388","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}

{"title":"Determination of Size, Size Distribution, and Concentration of Nanoparticles Using ICP-MS in the Context of SERS Substrates","authors":"Julie Horne,&nbsp;Pierre Beckers,&nbsp;Kevser Kemik,&nbsp;Charlotte De Bleye,&nbsp;Pierre-Yves Sacré,&nbsp;Nicolas Thelen,&nbsp;Philippe Hubert,&nbsp;Eric Ziemons,&nbsp;Cédric Hubert","doi":"10.1002/jrs.6746","DOIUrl":"https://doi.org/10.1002/jrs.6746","url":null,"abstract":"<div>\u0000 \u0000 <p>Surface enhanced Raman scattering (SERS) is a widely used vibrational spectroscopic technique employing metallic nanostructures to enhance an inherent Raman signal. This study aimed to develop a method for the characterization of SERS substrates in a single analysis by inductively coupled plasma mass spectrometry (ICP-MS) equipped with the single particle module (spICP-MS). For this development, the well-known Lee-Meisel protocol was selected as starting point to synthesize gold nanoparticles (AuNps) and silver nanoparticles (AgNps). A spICP-MS method was successfully developed and gave the mean size, size distribution, and concentration of nanoparticles in only one single analysis. Reference techniques were used to confirm these results namely dynamic light scattering, transmission electron microscopy, and UV–Visible spectroscopy. Thanks to the ICP-MS characterization, it was observed that AgNps synthesized by chemical reduction presented more variability than the AuNps. The dissolved elements concentration in the suspension was investigated. It appeared that reaction yields were close to 100% for the six syntheses. This analysis may be repeated over time to evaluate the suspension stability and monitor any potential degradation of Nps. To conclude, ICP-MS is a powerful technique to characterize SERS substrates and could be an interesting alternative to other characterization techniques.</p>\u0000 </div>","PeriodicalId":16926,"journal":{"name":"Journal of Raman Spectroscopy","volume":"56 2","pages":"117-126"},"PeriodicalIF":2.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143363030","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}