Vibrational Spectroscopy最新文献

{"title":"A forensic spectroscopic identification analysis on skin evanescent trauma by chemometrics","authors":"Yuanyuan Zhang ,&nbsp;Gongji Wang ,&nbsp;Xinggong Liang ,&nbsp;Hao Wu ,&nbsp;Zeyi Hao ,&nbsp;Shuo Wu ,&nbsp;Mingyan Deng ,&nbsp;Run Chen ,&nbsp;Kai Yu ,&nbsp;Zuan Deng ,&nbsp;Xin Wei ,&nbsp;Kai Zhang ,&nbsp;Zhenyuan Wang","doi":"10.1016/j.vibspec.2024.103687","DOIUrl":"https://doi.org/10.1016/j.vibspec.2024.103687","url":null,"abstract":"<div><p>In contemporary biomedicine, rapid diagnosis and accurate treatment of trauma is a top priority. The skin, as the organ with the most extensive contact with the outside world, is always inevitably and easily scarred when subjected to varying degrees of violence. However, when evanescent trauma occurs, the judgment of trauma becomes quite difficult, especially for closed trauma. Evanescent trauma mainly refers to the postmortem autolysis and corruption of body tissues, which lead to the failure to identify the traumatic state occurring before death using traditional detection techniques. Rapid and accurate identification of trauma and even trauma in the evanescent state plays an important role in the actual forensic examination. There have been few records on the development of quick and accurate models for the recognition and prediction of evanescent trauma on the skin. In this study, a predictive model for rapid identification of evanescent trauma in skin tissue was constructed by combining forensic spectroscopy and chemometrics analysis. Based on the mean spectra, principal component analysis (PCA) and corresponding loading plots, suggested that certain biomolecules, such as proteins and lipid molecules, might be the source of the difference between the control group and trauma group, and furthermore, there was a certain pattern of change of each molecule in the continuation of postmortem time. Partial least squares discriminant analysis (PLS-DA) was then applied to estimate the identification power of the training dataset and the testing dataset. The AUC values were 89.55 % and 94.67 %. In addition, the AUC values of the fresh-phase trauma recognition model were 100 % and 100 %, respectively, and the AUC values of the evanescent-phase trauma recognition model were respectively 92.52 % and 98.77 %. In summary, the combination of forensic spectroscopy and chemometrics completely applies their advantages of rapidity, accuracy, objectivity, high resolution and discriminative power to the study of evanescent trauma identification. Moreover, in judicial reality, the combination of spectroscopy and stoichiometry is also expected to make a huge difference in medical and criminal law applications.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103687"},"PeriodicalIF":2.5,"publicationDate":"2024-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140621828","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":"A correction method for mitigating absorbance discrepancies between near-infrared spectrometers through the incorporation of blended carbon-titanium dioxide powder","authors":"Zhixiang Zhang ,&nbsp;Guimin Cai ,&nbsp;Jiachen Li ,&nbsp;Hubin Liu ,&nbsp;Tiancheng Huang ,&nbsp;Longlian Zhao ,&nbsp;Junhui Li","doi":"10.1016/j.vibspec.2024.103686","DOIUrl":"https://doi.org/10.1016/j.vibspec.2024.103686","url":null,"abstract":"<div><p>In near-infrared spectroscopy analysis, ensuring the accurate transfer of models between different instruments relies on maintaining the accuracy of instrument wavelengths and absorbance. To mitigate absorbance drift at different wavelength points, this paper proposes a near-infrared spectroscopy point-by-point quadratic polynomial correction method based on carbon-titanium dioxide powder samples. The method establishes a quadratic polynomial relationship model for the absorbance of each wavelength point between the main instrument and slave instruments. The study utilized two S450 grating-based diffuse reflection near-infrared spectroscopy instruments, with one serving as the main instrument and the other as the slave instrument. The point-by-point quadratic polynomial was employed to correct wheat spectra collected by the slave instruments, and a crude protein content prediction model for wheat was established, comparing it with linear regression correction. After correction, the average Euclidean distance of wheat spectra decreased by 66.71%, from 0.0937 to 0.0321, and the average peak-valley Euclidean distance decreased by 72.28%, from 0.0203 to 0.0056. The standard deviation of the predicted results decreased by 90.69%, from 1.4372 to 0.1338. The correction effect of the method combined with traditional preprocessing methods was superior to using preprocessing methods alone. Overall, the near-infrared spectroscopy point-by-point quadratic polynomial correction method based on carbon-titanium dioxide powder samples significantly reduces spectral differences between different instruments, enhances spectral consistency, and diminishes prediction errors, achieving improved model sharing between instruments.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103686"},"PeriodicalIF":2.5,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140542354","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":"Photonic data analysis in 2050","authors":"Oleg Ryabchykov ,&nbsp;Shuxia Guo ,&nbsp;Thomas Bocklitz","doi":"10.1016/j.vibspec.2024.103685","DOIUrl":"https://doi.org/10.1016/j.vibspec.2024.103685","url":null,"abstract":"<div><p>Photonic data analysis is a field at the intersection of imaging, spectroscopy, machine learning, and computer science. The diversity of both data types and application scenarios requires flexibility in the methods applied, combining a full range of computational methods, from classical chemometric techniques to state-of-the-art deep learning solutions. Interdisciplinary and international collaborations are needed to accelerate the progress of photonic data science. An underlying data infrastructure and standardization will be needed to provide collaborative platforms for research on data comparability, enabling the integration of novel photonic techniques into routine applications. The increasing complexity of the questions being investigated requires the application of more sophisticated data-driven models, which may only be optimized for large data sets. Unfortunately, novel techniques in the early stages of development can rarely provide a variability of measured samples sufficient to build a generalizable complex model. To overcome this problem, state-of-the-art methods will emerge for working with extremely limited or unbalanced data, as well as for dealing with device-to-device variations. Further developments are also foreseen in computable artificial intelligence methods, which will allow the validation of models of any architecture by comparing them with the knowledge of the researchers.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103685"},"PeriodicalIF":2.5,"publicationDate":"2024-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0924203124000389/pdfft?md5=fe9bf8c51c25d870945948f367f42528&pid=1-s2.0-S0924203124000389-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140191089","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":"Coherent Raman spectroscopy: Quo vadis?","authors":"K. Brzozowski ,&nbsp;W. Korona ,&nbsp;A. Nowakowska ,&nbsp;A. Borek-Dorosz ,&nbsp;A. Pieczara ,&nbsp;B. Orzechowska ,&nbsp;A. Wislocka-Orlowska ,&nbsp;Michael Schmitt ,&nbsp;J. Popp ,&nbsp;M. Baranska","doi":"10.1016/j.vibspec.2024.103684","DOIUrl":"https://doi.org/10.1016/j.vibspec.2024.103684","url":null,"abstract":"<div><p>Although the potential of Coherent Raman Spectroscopy (CRS) in the area of biomedicine, life sciences and material sciences has been well demonstrated, its wide-spread practical application is still rather limited. The two main CRS techniques are Coherent Anti-Stokes Raman Scattering (CARS) and Stimulated Raman Scattering (SRS) spectroscopy or microscopy. Here we present the current state of the art and challenges facing CRS. Although many technological challenges have been addressed to date, showing how to improve resolution, sensitivity and selectivity of CRS, significant efforts are still needed to increase the awareness of these techniques in the academic community, develop reliable protocols, and extend them to practical applications. For this purpose it is also necessary to initiate national and international research networks that can significantly contribute to the development of CRS approaches in areas that have so far made little use of CRS alongside other Raman spectroscopic methods. The purpose of this perspective paper is to present the current state-of-the-art of CRS with a historical background, assess the challenges and present some future development visions.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103684"},"PeriodicalIF":2.5,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0924203124000377/pdfft?md5=368ab33f16b74bd34d8aeea18dd9eca1&pid=1-s2.0-S0924203124000377-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140191088","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":"Navigating the future of ROA: Can it surprise us?","authors":"Carin R. Lightner ,&nbsp;Agnieszka Kaczor ,&nbsp;Christian Johannessen","doi":"10.1016/j.vibspec.2024.103683","DOIUrl":"10.1016/j.vibspec.2024.103683","url":null,"abstract":"<div><p>Raman optical activity (ROA) has truly reached middle age at 50 years. The technique has matured significantly in this period, both with respect to instrument development and number of applications and users. Yet, ROA is still viewed as an auxiliary technique, compared to conventional Raman and infrared absorption spectroscopies. In this perspective, we outline the newest trends in the field of ROA, including exciting opportunities for future developments and of course ask the important question: what is the future of ROA?</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103683"},"PeriodicalIF":2.5,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140273049","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":"Mobile guardians: Detection of food fraud with portable spectroscopy methods for enhanced food authenticity assurance","authors":"Joe Stradling,&nbsp;Howbeer Muhamadali,&nbsp;Royston Goodacre","doi":"10.1016/j.vibspec.2024.103673","DOIUrl":"10.1016/j.vibspec.2024.103673","url":null,"abstract":"<div><p>It is often said that “you are what you eat”, and whether this is said in this decade or in 2050 the choices we make about the food we consume can alter our biology. Therefore, knowing exactly what you eat is important for one to maintain a healthy balanced diet. However, as the food industry grows in complexity and struggles to meet the demand of a rapidly increasing population, it is likely that food fraud will pose a much larger threat to the future safety of food industries and consumers. Thus, it is necessary to employ and develop analytical techniques such as infrared and Raman spectroscopy as mobile ‘Capable Guardians’ to reduce this potential risk. Recent advancements in portable spectroscopic instrumentation which can provide rapid on-site measurements show promise, and may have a pivotal role to play in the ongoing saga of food fraud and contamination. Therefore, the objective of this review is to present a comprehensive overview of food fraud and contamination, highlighting the common analytical methods employed for their assessment, with a specific emphasis on the utility of portable handheld spectroscopic instrumentation which in the future can offer guardianship and thus ensure personalised food security.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103673"},"PeriodicalIF":2.5,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0924203124000262/pdfft?md5=053ac593b4c47a1027c6e7f1df63637b&pid=1-s2.0-S0924203124000262-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140281825","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":"Changes in the structure of hard tissues of the lower third molars at different stages of eruption according to IR spectroscopy data","authors":"Andrey S. Korshunov ,&nbsp;Vladimir D. Vagner ,&nbsp;Kirill N. Kuryatnikov ,&nbsp;Denis V. Solomatin ,&nbsp;Lyudmila V. Bel’skaya","doi":"10.1016/j.vibspec.2024.103682","DOIUrl":"10.1016/j.vibspec.2024.103682","url":null,"abstract":"<div><p>The structure of the hard tissues of the lower third molars (enamel, dentin, enamel-dentin junction) at different stages of eruption in the presence/absence of connective tissue dysplasia as a factor that can affect not only odontogenesis, but also teething was analyzed using infrared (IR) spectroscopy. A technique for deconvolution of IR spectra of hard dental tissues has been developed. It has been established that the differences between the stages of eruption are due to changes in the mineral component (phosphate ions) for all dental tissues, while for the enamel-dentin junction an important contribution is made by fluctuations in the methyl and methylene groups of organic compounds, for dentin the contribution of collagen absorption bands is shown. The differences between the stages of tooth eruption increase in the following order: dentin, enamel-dentin junction, enamel. It can be assumed that in the early stages of tooth formation, it is with the participation of collagen proteins that changes in the structure of dentin occur, which subsequently causes changes in the enamel-dentin junction and enamel. Changes in the enamel are subtler and appear only with additional processing of the IR spectra using mathematical methods.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103682"},"PeriodicalIF":2.5,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140181795","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":"Far- and mid-infrared FT-IR analysis of the single-crystal pentacene using a linearly polarized synchrotron radiation light source","authors":"Yasuo Nakayama ,&nbsp;Junnosuke Miyamoto ,&nbsp;Kaname Yamauchi ,&nbsp;Yuya Baba ,&nbsp;Fumitsuna Teshima ,&nbsp;Kiyohisa Tanaka","doi":"10.1016/j.vibspec.2024.103681","DOIUrl":"https://doi.org/10.1016/j.vibspec.2024.103681","url":null,"abstract":"<div><p>Understanding and control of molecular vibrations are essential aspects for both fundamental and application considerations of organic semiconductor electronics. The reason is that the organic electronic devices are driven by diverse electronic processes in molecular solids, such as charge carrier transport and excitonic progression, that are strongly influenced by coupling with vibrations. In the present study, molecular vibrations of single-crystals of pentacene, a representative organic semiconductor material, were examined in the far- to mid-infrared range by means of Fourier transform infrared (FT-IR) spectroscopy using a linearly polarized synchrotron radiation light source. The IR absorption spectra exhibited significant modulation depending on the crystalline in-plane azimuthasl angle of <strong>c</strong>*-oriented single-crystal pentacene.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103681"},"PeriodicalIF":2.5,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140181393","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":"Rapid analysis of eucalyptus oil adulteration in Moroccan rosemary essential oil via GC-FID and mid-infrared spectroscopy","authors":"Abdennacer El Mrabet ,&nbsp;Aimen El Orche ,&nbsp;Abderrahim Diane ,&nbsp;Joel B. Johnson ,&nbsp;Amal Ait Haj Said ,&nbsp;Mustapha Bouatia ,&nbsp;Ibrahim Sbai-Elotmani","doi":"10.1016/j.vibspec.2024.103674","DOIUrl":"10.1016/j.vibspec.2024.103674","url":null,"abstract":"<div><p>Essential Oil (EO) extracted from Rosemary is known for its therapeutic, antifungal, stimulant and antibacterial effects. This study aimed to detect and quantify the adulteration of Rosemary essential oil with different percentages of eucalyptus essential oil, using two analytical techniques: gas chromatography with Flame Ionization Detection (GC-FID) and Fourier Transform Mid-infrared spectroscopy (FT-MIR), combined with chemometric tools such as Principal Component Analysis (PCA), Partial Least Squares regression (PLS-R) and support vector regression (SVR). The use of PCA on the results obtained from GC-FID and FT-MIR indicates the possibility of categorizing the data into two distinct groups: adulterated essential oil and non-adulterated essential oil. However, it is noted that GC-FID can only detect adulteration starting from 40%, while spectroscopy is capable of detecting lower percentages of adulteration. The use of PLS-R and SVR calibration models for adulteration quantification demonstrates high performance capabilities for both techniques (GC-FID and FT-MIR), as indicated by high R2 correlation coefficients indicating good fit, with lower root mean square error (RMSE) values demonstrating predictive accuracy. The results suggest that FT-MIR spectroscopy is preferable to GC-FID for the quantification and discrimination of adulterated essential oils. FT-MIR spectroscopy is considered superior to GC-FID due to its non-destructiveness, speed and lack of sample preparation.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103674"},"PeriodicalIF":2.5,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140181815","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":"Escherichia coli research on Raman measurement mechanism and diagnostic model","authors":"Dongyu Ma ,&nbsp;Xiaoyu Zhao ,&nbsp;Chunjie Wang ,&nbsp;Haoxuan Li ,&nbsp;Yue Zhao ,&nbsp;Lijing Cai ,&nbsp;Jinming Liu ,&nbsp;Liang Tong","doi":"10.1016/j.vibspec.2024.103670","DOIUrl":"10.1016/j.vibspec.2024.103670","url":null,"abstract":"<div><p>Escherichia coli (E. coli) is one of the most important pathogenic bacteria causing poultry diseases, characterized by a wide distribution range, rapid spread, and high mortality rate. Early diagnosis of E. coli in poultry feces provides the possibility for targeted treatment and rapid recovery of diseased poultry, and more importantly, prevents the rapid spread of pathogens among densely bred poultry. In order to implement rapid, low-cost, and high-frequency detection of E. coli, this study explored the feasibility of Raman spectroscopy. Firstly, theoretical configurations and density functional calculations of N-acetylmuramic acid and N-acetylglucosamine in the cell wall of E. coli were performed. Then, Raman measurement models for E. coli were established based on two feature extraction methods (Successive Projections Algorithm, Competitive Adaptive Reweighted Sampling) and four modeling methods (Random Forest Algorithm, Convolutional Neural Networks, Back Propagation Neural Networks, Radial Basis Function). Finally, a method based on the extraction of Raman spectral features using density functional theory was determined to optimize the existing models, and it was demonstrated that this feature variable extraction method improved the accuracy of all four measurement models to some extent. Ultimately, the optimal model, the improved SPA-RF, was obtained through comparative analysis, with an accuracy, precision, recall, specificity, FNR, FDR, and AUC of 98.38%, 98.61%, 99.83%, 88.08%, 0.81%, 11.82%, and 1, respectively. This study reports an early method for the early treatment of E. coli diseases and provides a molecular structure database for studying N-acetylmuramic acid and N-acetylglucosamine, as well as a basis for vibrational spectroscopy detection of E. coli diseases, promoting the application of Raman spectroscopy technology in the diagnosis of livestock diseases.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103670"},"PeriodicalIF":2.5,"publicationDate":"2024-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140125223","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}