Vibrational Spectroscopy最新文献

Analysis of the polyether aqueous solution with temperature dependent NIR spectra 用随温度变化的近红外光谱分析聚醚水溶液

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-06-16 DOI: 10.1016/j.vibspec.2025.103829

Bo Zhang , Bin Lin , Shuai Yan , Hanwen Zhang , Yuewen Yu , Chenxi Li

引用次数: 0

PyQt5 Coding and optimization for heterodyne detected vibrational sum frequency generation spectroscopy PyQt5外差检测振动和频率产生谱编码与优化

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-06-11 DOI: 10.1016/j.vibspec.2025.103827

RongShun Wang , Yinjiao Zhang , Mingshuang Lu , Yuling Wu , Yingxue Wang , Wenhui Li , HongJuan Zhang , Dengshi Li , Feng Wei

{"title":"PyQt5 Coding and optimization for heterodyne detected vibrational sum frequency generation spectroscopy","authors":"RongShun Wang , Yinjiao Zhang , Mingshuang Lu , Yuling Wu , Yingxue Wang , Wenhui Li , HongJuan Zhang , Dengshi Li , Feng Wei","doi":"10.1016/j.vibspec.2025.103827","DOIUrl":"10.1016/j.vibspec.2025.103827","url":null,"abstract":"<div><div>Optoelectronic thin films play a critical role across various high-tech industries, including new materials, energy storage sectors, chip manufacturing, and biomedicine. This paper details the enhancement of optoelectronic thin film properties through the innovative use of Sum Frequency Generation (SFG) spectroscopy. This non-linear spectroscopic technique is uniquely suited to studying film surfaces and interfaces without damaging the samples, offering detailed insights into molecular arrangements and chemical states at these critical junctures. Further, this study introduces a novel Python-based application developed using the PyQt5 framework, which is designed to efficiently handle and analyze spectroscopic data. The application incorporates advanced data processing functions such as data denoising, Fourier transformation, square wave matrix extraction, inverse Fourier transformation, and data integration, providing a comprehensive tool for researchers. Our results demonstrate significant improvements in the precision and efficiency of data analysis, leading to enhanced performance and quality of optoelectronic films. The integration of interdisciplinary technological approaches with advanced programming techniques and mathematical analysis through SFG spectroscopy underscores its potential to revolutionize the field by providing a more precise characterization of the material's microstructural features and advancing the development and optimization processes of optoelectronic thin film technology.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103827"},"PeriodicalIF":2.7,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338665","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

A review of machine learning in hyperspectral imaging for food safety 机器学习在食品安全高光谱成像中的研究进展

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-06-10 DOI: 10.1016/j.vibspec.2025.103828

Mainak Das , Wan Sieng Yeo , Agus Saptoro

{"title":"A review of machine learning in hyperspectral imaging for food safety","authors":"Mainak Das , Wan Sieng Yeo , Agus Saptoro","doi":"10.1016/j.vibspec.2025.103828","DOIUrl":"10.1016/j.vibspec.2025.103828","url":null,"abstract":"<div><div>Manual detection methods such as human visual inspection are not quantitative and could lead to inconsistencies in food safety assessments. Conversely, traditional laboratory techniques offer quantitative assessments, but they involve expensive equipment, are time-consuming, and are destructive to the samples. To address these limitations, advances in non-destructive monitoring techniques with the implementation of machine learning (ML) algorithms can be alternative solutions. For instance, hyperspectral imaging technology, which combines spatial and spectral data to acquire a data-rich hypercube, can be integrated with ML models to assess food safety without damaging the samples. Different from the existing review studies on ML models, this review domain focuses more on staple foods and how these ML algorithms can quantify the chemical constituents in staple food sources. This study aims to differentiate the various ML models employed in food safety and discusses the challenges and future directions for effectively quantifying samples like adulterants in foods to ensure food safety. In addition, a bibliometric analysis of ML algorithms was also conducted to understand the research trends in hyperspectral imaging and ML. Besides, this review study also addresses different image-sensing technologies and contributes to research pursuing ML and deep learning for food safety purposes in agriculture.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103828"},"PeriodicalIF":2.7,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270845","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

A feasibility study on improving the non-destructive detection accuracy of Huping jujube (Ziziphus jujuba Mill. cv. Huping) damage degree using near infrared spectroscopy 提高湖平枣（酸枣）磨无损检测精度的可行性研究。简历。利用近红外光谱分析湖平损伤程度

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-06-09 DOI: 10.1016/j.vibspec.2025.103826

Yanqing Xie , Qiang Xi , Xiangli Han , Zheng Li , Gang Li , Haixia Wang , Ming Liu , Jing Zhao

{"title":"A feasibility study on improving the non-destructive detection accuracy of Huping jujube (Ziziphus jujuba Mill. cv. Huping) damage degree using near infrared spectroscopy","authors":"Yanqing Xie , Qiang Xi , Xiangli Han , Zheng Li , Gang Li , Haixia Wang , Ming Liu , Jing Zhao","doi":"10.1016/j.vibspec.2025.103826","DOIUrl":"10.1016/j.vibspec.2025.103826","url":null,"abstract":"<div><div>Near infrared (NIR) spectroscopy is promising for fruit quality assessment but faces robustness challenges in damage detection, as surface reflectance alone cannot fully characterize internal and external damage features. To overcome this limitation, we propose combining NIR spectroscopy with multi-position light scattering information to improve the accuracy of non-destructive jujube damage grading. The Huping jujube was impacted and the damaged jujube was taken as the sample. The NIR spectra of three kinds of samples with different damage grades are collected. With the damage degree as the reference index, five machine learning algorithms of Support Vector Machine (SVM), Random Forest (RF), K-Nearest Neighbor (KNN), Radial Basis Function network(RBF), and Long Short-Term Memory (LSTM) are combined to construct the damage degree identification model of single-position spectral and multi-position detection data fusion. The test set accuracy of the optimal multi-position spectral modeling (MPSM) method is 100.00 %. Compared with the single-position spectral modeling (SPSM) method, the stability of the MPSM fusion method is significantly improved, and the accuracy rate is increased by more than 13.89 %. This study established a reliable non-destructive detection method for subtle fruit damage, demonstrating the effectiveness of multi-position spectral fusion in capturing sub-surface damage and providing a transferable framework applicable to other bruise-prone delicate fruits.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103826"},"PeriodicalIF":2.7,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270844","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

Vibrational spectroscopy as a tool for the investigation of polymer bases in motion picture films: A comparison between mid-infrared, near-infrared and Raman techniques 振动光谱学作为研究电影胶片中聚合物基的工具：中红外、近红外和拉曼技术的比较

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-05-30 DOI: 10.1016/j.vibspec.2025.103818

Alessia Buttarelli , Margherita Longoni , Valentina Rossetto , Silvia Bruni

{"title":"Vibrational spectroscopy as a tool for the investigation of polymer bases in motion picture films: A comparison between mid-infrared, near-infrared and Raman techniques","authors":"Alessia Buttarelli , Margherita Longoni , Valentina Rossetto , Silvia Bruni","doi":"10.1016/j.vibspec.2025.103818","DOIUrl":"10.1016/j.vibspec.2025.103818","url":null,"abstract":"<div><div>In the present work, numerous samples of motion picture films from different brands and spanning a wide chronological range were examined with the aim of studying their polymeric support materials using various vibrational spectroscopic techniques. The bases of the films investigated included cellulose nitrate, cellulose acetate, polyethylene terephthalate (PET), and cellophane, the support material of the unique Ozaphan films. Regarding Fourier-transform infrared (FTIR) spectroscopy, the external reflection (ER) technique was employed, both in the mid-infrared (MIR) range and in the longer-wavelength portion of the near-infrared (NIR) region. For Raman spectroscopy, the sequentially shifted excitation (SSE™) technique was used to minimize issues related to potential fluorescence emission. The information provided by each technique was carefully considered, particularly in terms of penetration depth and specificity towards certain molecular structures. Furthermore, diffuse reflectance spectroscopy in the entire NIR range was combined with partial least squares (PLS) regression of the spectral data to estimate the degree of substitution (DS) of the polymer in cellulose acetate bases. This parameter is influenced both by the historical period in which the films were produced and possibly by degradation phenomena.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103818"},"PeriodicalIF":2.7,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144185095","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

FT-IR study on ambers produced from the Tohoku and Hokkaido regions in Japan 日本东北和北海道地区产琥珀的FT-IR研究

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-05-30 DOI: 10.1016/j.vibspec.2025.103813

Akira Yoshihara , Tomoki Karasawa

{"title":"FT-IR study on ambers produced from the Tohoku and Hokkaido regions in Japan","authors":"Akira Yoshihara , Tomoki Karasawa","doi":"10.1016/j.vibspec.2025.103813","DOIUrl":"10.1016/j.vibspec.2025.103813","url":null,"abstract":"<div><div>We performed a series of Fourier Transform infrared (FT-IR) studies on Late Cretaceous Kuji and Iwaki ambers from the Tohoku region, Late Cretaceous Pombetsu and Manji ambers and Eocene Sunago ambers from Mikasa area in the Hokkaido region, and Eocene ambers from Fushun in China. Based on spectral features and principal component scores, these FT-IR spectra could be successfully classified into three groups: Kuji and Iwaki ambers, Pombetsu and Manji ambers, and Sunago and Fushun ambers, respectively. This grouping reflects the fact that amber-forming forests are the same or closely related species within the group, but different among the groups. Geological surveys on the Upper Cretaceous Yezo Group around the Mikasa area indicate that the Pombetsu ambers were reburied in terrestrial environments about 4 million years earlier than the Manji ambers buried in shallow marine deposits. The Late Cretaceous ambers from the Mikasa Formation frequently contain various concentrations of calcite, and their FT-IR spectra are quite different from the Kuji and Iwaki ambers which are free from calcite. These observations strongly suggest different amber-forming environments between the Tohoku and Hokkaido regions in the Late Cretaceous. In contrast, high similarities of FT-IR spectra between Sunago and Fushun ambers suggest the same or similar amber-forming environments in the Eocene near the eastern end of the Eurasian plate. Although the current geographical distance between Sunago and Fushun is about 1500 km, the distance was much closer in the Eocene before the establishment of the Sea of Japan.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103813"},"PeriodicalIF":2.7,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144263009","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

Revisiting the Raman disorder band in graphene-based materials: A critical review 重新审视石墨烯基材料中的拉曼无序带：一个重要的回顾

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-05-29 DOI: 10.1016/j.vibspec.2025.103814

M.J. Madito

{"title":"Revisiting the Raman disorder band in graphene-based materials: A critical review","authors":"M.J. Madito","doi":"10.1016/j.vibspec.2025.103814","DOIUrl":"10.1016/j.vibspec.2025.103814","url":null,"abstract":"<div><div>Graphene-based materials, including composites with metals, metal oxides, or polymers, demonstrate enhanced vibrational, electronic, and mechanical properties, rendering them highly promising for applications in energy, sensing, and catalysis. Vibrational spectroscopy is extensively used to characterize these materials, with primary focus on the G band (first-order in-plane vibrational band), the 2D band (second-order overtone), and the defect-activated D band. Although the D band frequently appears in chemically modified or structurally complex graphene systems, its spectral characteristics, such as peak position, linewidth, and relative intensity, alongside variations in the G and 2D bands, are often underreported or inadequately interpreted. This review underscores the critical importance of the D band in assessing disorder, edge structure, doping, and matrix interactions within graphene-based materials. Revisiting the role of the D band in conjunction with the G and 2D bands highlights the necessity for a more comprehensive vibrational analysis framework to accurately evaluate structural perturbations and interfacial effects in graphene-based materials.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103814"},"PeriodicalIF":2.7,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144205596","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

The use of NIR spectroscopy for the quantification of water content and compositional analysis in compressed gas-systems 近红外光谱法用于压缩气体系统中水含量的定量和成分分析

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-05-28 DOI: 10.1016/j.vibspec.2025.103815

Larissa F. Torres , Marilia R. Oliveira , Thales C.S. Barbalho , Cláudio Dariva , Gustavo R. Borges , Papa M. Ndiaye , Frederico W. Tavares

{"title":"The use of NIR spectroscopy for the quantification of water content and compositional analysis in compressed gas-systems","authors":"Larissa F. Torres , Marilia R. Oliveira , Thales C.S. Barbalho , Cláudio Dariva , Gustavo R. Borges , Papa M. Ndiaye , Frederico W. Tavares","doi":"10.1016/j.vibspec.2025.103815","DOIUrl":"10.1016/j.vibspec.2025.103815","url":null,"abstract":"<div><div>The use of Near Infrared Spectroscopy (NIRS) has a significant potential to enable the detection and quantification of natural gas components (e.g., CH<sub>4</sub>, CO<sub>2</sub>, moisture). It offers a quick, non-invasive, and non-destructive approach, eliminating the challenges associated with traditional sampling methods. Here, we investigated the applicability of the NIR technique to perform accurate quantification of water content and compositional analysis regarding CH<sub>4</sub> and CO<sub>2</sub> in compressed systems. The system’s pressure is also considered a response variable. The spectra collection was made at room temperature (298.15 K), with pressures up to 120 bar and CO<sub>2</sub> concentrations varying from 0 % to 50 % of the total composition. The Partial Least Squares (PLS) was used as the regression method, and the Quartz Crystal Microbalance (QCM) as the reference technique for water content. The PLS models yielded high accuracy, with R² values of 0.990 for CH₄, 0.993 for CO₂, and 0.947 for H₂O, with RMSEP values of 4.43 %, 3.55 %, and 8.35 %, respectively. Although water estimation showed slightly higher deviation, it remained within the experimental uncertainty range of the QCM reference. These results confirm the feasibility of applying NIRS for real-time, multi-component gas analysis in industrial settings</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103815"},"PeriodicalIF":2.7,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169254","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

Optimized feature selection and machine learning for non-destructive estimation of soil volumetric water content in Chinese cabbage using hyperspectral imaging 基于高光谱成像的大白菜土壤体积含水量优化特征选择与机器学习

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-05-28 DOI: 10.1016/j.vibspec.2025.103816

Seung-Hyun Im , Mohammad Akbar Faqeerzada , Byoung-Kwan Cho , Geonwoo Kim , Hoonsoo Lee

{"title":"Optimized feature selection and machine learning for non-destructive estimation of soil volumetric water content in Chinese cabbage using hyperspectral imaging","authors":"Seung-Hyun Im , Mohammad Akbar Faqeerzada , Byoung-Kwan Cho , Geonwoo Kim , Hoonsoo Lee","doi":"10.1016/j.vibspec.2025.103816","DOIUrl":"10.1016/j.vibspec.2025.103816","url":null,"abstract":"<div><div>Soil volumetric water content (SVWC) is a critical factor in plant health, influencing water uptake, nutrient transport, and overall physiological performance. Adverse environmental conditions like drought and high temperatures challenge crop growth and reduce yields. Accurate monitoring of SVWC is essential for optimizing growing conditions, preventing water stress, and promoting sustainable agriculture. This study explores a non-destructive method for predicting SVWC in Chinese cabbage seedlings using short-wave infrared (SWIR, 894–2504 nm) hyperspectral imaging coupled with machine learning. Daily hyperspectral images and corresponding SVWC measurements were collected over three days following irrigation cessation, resulting in a dataset of 2700 spectra. Gaussian process regression (GPR) and support vector regression (SVR) models were applied, with Lasso and Ridge regression used for feature selection. The models were evaluated using all spectral bands (E164) and 30 selected bands (L30 and R30). The GPR model with Lasso-selected bands and smoothing preprocessing achieved the highest accuracy (R² = 0.87, RMSE = 1.33). The SVR model with smoothing preprocessing and the entire spectral range demonstrated R² = 0.82 and RMSE = 1.52. Multivariate regression models using 14 shared bands selected by Lasso and Ridge regression yielded moderate performance (R² = 0.67, RMSE = 2.07). These findings highlight the potential of hyperspectral imaging combined with machine learning for non-destructive SVWC prediction, enabling early crop detection of water stress.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103816"},"PeriodicalIF":2.7,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144190377","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

IF 2.7 3区化学

Vibrational Spectroscopy Pub Date : 2025-05-21 DOI: 10.1016/j.vibspec.2025.103812

Zhonghai He , Haoxiang Zhang , Yi Zhang , Xiaofang Zhang

{"title":"Similarity based spectral data fusion physical parameter regression modeling method","authors":"Zhonghai He , Haoxiang Zhang , Yi Zhang , Xiaofang Zhang","doi":"10.1016/j.vibspec.2025.103812","DOIUrl":"10.1016/j.vibspec.2025.103812","url":null,"abstract":"<div><div>Spectroscopy are widely used in routine concentration measurement. However, when spectral measurement is carried out in process industry, the measurement environment often changes thus the prediction accuracy of the regression model is spoiled. Existing studies regard the measurement environment change as noise, but in fact, the measurement environment also contains useful information. In this paper, a modeling method is proposed to augment the measured environmental parameters (physical quantities) into the calibration modeling to improve the prediction accuracy. To solve the problem of physical quantity parameters being overridden caused by direct variable extension method, we use the data fusion method based on sample similarity. Gaussian kernel function is used to calculate the similarity matrix of spectral and physical quantities respectively. Then fusion matrix is obtained by weighting combination. Finally, the regression model of fusion matrix and concentration is established by standard PLS modeling method. A regression model is established for the data collected during the fermentation process. The results showed that the prediction performance of the model could be improved by nearly 10 % by adding physical quantity information.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103812"},"PeriodicalIF":2.7,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144139599","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