Vibrational Spectroscopy最新文献

{"title":"Discriminant analysis of a mixture of pathogenic bacteria into different types and proportions by surface-enhanced Raman scattering spectroscopy combined with chemometric methods","authors":"Yuwen Zhao ,&nbsp;Zhiyao Li ,&nbsp;Yueling Yan ,&nbsp;Youqing Wen ,&nbsp;Ying Ning ,&nbsp;Zheng Li ,&nbsp;Haixia Wang","doi":"10.1016/j.vibspec.2024.103692","DOIUrl":"10.1016/j.vibspec.2024.103692","url":null,"abstract":"<div><p>Accurate identification and discrimination of bacteria is crucial for ensuring food safety and reducing pathogenic infections. This study presents a novel approach that combines surface-enhanced Raman scattering spectroscopy (SERS) with chemometric methods for discriminant analysis of a mixture of pathogenic bacteria into different types and proportions. Au@Ag@SiO₂ composite nanomaterials were employed as the SERS substrate to collect Raman spectra of multiple pathogenic bacteria. Partial least squares discriminant analysis (PLS-DA) and orthogonal partial least squares discriminant analysis (OPLS-DA) methods were combined with standard normal variate (SNV) to discriminate the different species of mixed bacteria and the multiple proportion mixed bacterial samples, respectively. The results showed that SNV-PLS-DA had good classification performance in the discriminant analysis of different species of mixed bacteria, with an accuracy of 92% for the external test set. Furthermore, both SNV-PLS-DA and SNV-OPLS-DA models exhibited excellent classification performance in the discrimination of multiple pathogenic bacteria at different mixing proportions, achieving 100% accuracy in the external test set, but except for mixed samples of <em>Escherichia coli</em> and <em>Salmonella typhimurium</em>. Our method demonstrates the accurate capability of the SERS platform combined with chemometric methods in the discriminant analysis of multiple pathogenic bacteria at different species and mixing proportions, which provides novel insights for the synchronous analysis of multiple pathogenic bacteria.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103692"},"PeriodicalIF":2.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141054874","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":"Anharmonic rotational and vibrational spectroscopic constants of NH2CH2OH","authors":"Brent R. Westbrook ,&nbsp;Ryan C. Fortenberry","doi":"10.1016/j.vibspec.2024.103690","DOIUrl":"10.1016/j.vibspec.2024.103690","url":null,"abstract":"<div><p>The recent experimental identification of aminomethanol (NH₂CH₂OH) and its synthesis under simulated interstellar conditions suggests that it may be formed, and thus observable, in the interstellar medium. To aid in its possible detection, this work presents high-level theoretical, anharmonic vibrational and rotational spectroscopic data for the three lowest-energy conformers of NH₂CH₂OH. All three conformers fall within 0.80 kcal mol⁻¹ of each other at the CCSD(T)-F12b/cc-pCVTZ-F12 level, with an anharmonic zero-point vibrational energy correction. Additionally, all three conformers are shown to have multiple vibrational frequencies with intensities greater than 100 km mol⁻¹. The most notable of these are the symmetric O-C-N stretch of the lower-energy <em>C</em>₁ conformer at 976.4 cm⁻¹, the C-O stretch of the <em>C</em>_<em>s</em> conformer at 964.9 cm⁻¹, and the antisymmetric O-C-N stretch of the higher-energy <em>C</em>₁ conformer at 1099.0 cm⁻¹. While much of the vibrational spectra of the three overlap, these features should help to separate them. Finally, all three conformers have non-zero dipole moments on the order of 1 D, suggesting that they may be observable by rotational spectroscopy, as well. In all cases, the computational data provided herein will help to facilitate future experimental and observational studies on this key molecule in the formation of extraterrestrial amino acids.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103690"},"PeriodicalIF":2.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141032120","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 identification of cocrystal components of explosives based on Raman spectroscopy and principal component analysis","authors":"Weiping Xian ,&nbsp;Zihan Wang ,&nbsp;Lingyan Shi ,&nbsp;Yiping Du ,&nbsp;Gang Liu ,&nbsp;Quanhong Ou ,&nbsp;Xuan He","doi":"10.1016/j.vibspec.2024.103689","DOIUrl":"10.1016/j.vibspec.2024.103689","url":null,"abstract":"<div><p>Energetic cocrystal materials are considered to be one of the important directions for the development of energetic materials, due to their high energy density and low sensitivity. However, there is still a lack of effective methods to carry out rapid structural and purity identification. Herein, we explored a method for rapid identification and identification of unknown components extracted from CL-20/MTNP and CL-20/HMX cocrystal processes based on Raman spectroscopy combined with principal component analysis (PCA). Thirty sets of cocrystal and 30 sets of mixed explosives were randomly selected as the training set and 10 sets each as the validation set. The principal components were extracted by dimensionality reduction of the collected Raman spectra using the principal component sub-featured clustering algorithm of chemometrics. The region identification structure formed by different principal components allows intelligent output of whether the sample was cocrystal or not. The results show that the cumulative contribution rate of the three principal components in the sample set was 98.7 %. The confidence ellipses of the validation set were all well distributed within the confidence ellipses of the training set. And the structure identification results of explosive cocrystals were output quickly, accurately and intelligently. Therefore, this method shows good potential application value in the rapid structural identification of other complex mixtures such as energetic even pharmaceutical cocrystals.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"132 ","pages":"Article 103689"},"PeriodicalIF":2.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141047187","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 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}