Vibrational Spectroscopy最新文献_第5页

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 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub Date: 2025-05-30 DOI: 10.1016/j.vibspec.2025.103813

Akira Yoshihara , Tomoki Karasawa

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.

我们对东北地区晚白垩世的Kuji和Iwaki琥珀、北海道地区晚白垩世的Pombetsu和Manji琥珀、北海道地区Mikasa地区始新世的Sunago琥珀以及中国阜顺始新世的琥珀进行了一系列傅里叶变换红外（FT-IR）研究。根据光谱特征和主成分得分，将这些红外光谱成功地划分为三组：久地和岩崎琥珀，Pombetsu和Manji琥珀，Sunago和抚顺琥珀。这种分组反映了一个事实，即形成琥珀的森林在组内是相同或密切相关的物种，但在组之间不同。对Mikasa地区上白垩统Yezo群的地质调查表明，Pombetsu琥珀在陆地环境中重新埋藏的时间比埋在浅海沉积物中的Manji琥珀早约400万年。晚白垩世Mikasa组琥珀中经常含有不同浓度的方解石，其FT-IR光谱与不含方解石的Kuji和Iwaki琥珀有很大不同。这些观测结果有力地说明了晚白垩世东北和北海道地区琥珀形成环境的差异。Sunago琥珀和抚顺琥珀的FT-IR光谱高度相似，表明在欧亚板块东端附近的始新世具有相同或相似的琥珀形成环境。虽然现在Sunago和抚顺之间的地理距离约为1500 公里，但在日本海建立之前的始新世，这一距离要近得多。

{"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":"2025-07-01","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

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 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub Date: 2025-06-16 DOI: 10.1016/j.vibspec.2025.103829

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

The polyether has distinct advantage of being a coolant and a lubricant, which is often dependent on their solubility in water. In this study, the temperature dependent near-infrared spectroscopy was proposed to investigate the solubility and phase changes of polyether aqueous solution. Two-dimension correlation spectrum was applied to establish the relationship between temperature and NIR spectra, and determine the order of aggregation, turbidity and the temperature changes. The results demonstrated that the absorption peak blueshift of water and methylene exhibit good correlation with the temperature, which is related to the formation and destruction of hydrogen bonding between polyether and water molecules. Due to the destruction of hydrogen bonding, the viscosity also showed a good linear correlation with the amplitude of blueshift. The mechanism of phase change and film-forming of aqueous polyether lubricants also provide important information on development of new types of lubricants.

聚醚具有作为冷却剂和润滑剂的明显优势，这通常取决于它们在水中的溶解度。本研究提出了温度相关的近红外光谱来研究聚醚水溶液的溶解度和相变化。采用二维相关谱法建立了温度与近红外光谱之间的关系，确定了团聚度、浊度和温度变化的顺序。结果表明，水和亚甲基的吸收峰蓝移与温度有良好的相关性，这与聚醚和水分子之间氢键的形成和破坏有关。由于氢键的破坏，黏度也与蓝移振幅呈良好的线性相关。水性聚醚润滑剂的相变和成膜机理也为新型润滑剂的开发提供了重要信息。

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 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub Date: 2025-05-29 DOI: 10.1016/j.vibspec.2025.103814

M.J. Madito

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.

石墨烯基材料，包括与金属、金属氧化物或聚合物的复合材料，表现出增强的振动、电子和机械性能，使它们在能源、传感和催化方面的应用非常有前景。振动光谱被广泛用于表征这些材料，主要集中在G波段（一阶平面内振动带）、2D波段（二阶泛音）和缺陷激活的D波段。虽然D波段经常出现在化学修饰或结构复杂的石墨烯体系中，但其光谱特征，如峰位置、线宽和相对强度，以及G和2D波段的变化，往往被低估或解释不充分。这篇综述强调了D波段在评估石墨烯基材料的无序性、边缘结构、掺杂和基质相互作用方面的重要性。重新审视D带与G带和2D带的作用，强调了更全面的振动分析框架的必要性，以准确评估石墨烯基材料中的结构摄动和界面效应。

{"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":"2025-07-01","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

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 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub 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

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.

光电薄膜在包括新材料、储能、芯片制造和生物医药在内的各种高科技产业中发挥着关键作用。本文详细介绍了通过创新地使用和频产生（SFG）光谱来增强光电薄膜的性能。这种非线性光谱技术非常适合研究薄膜表面和界面，而不会损坏样品，在这些关键节点上提供分子排列和化学状态的详细见解。此外，本研究介绍了一个使用PyQt5框架开发的基于python的新型应用程序，该应用程序旨在有效地处理和分析光谱数据。该应用程序集成了数据去噪、傅立叶变换、方波矩阵提取、傅立叶反变换、数据集成等先进的数据处理功能，为研究人员提供了一个全面的工具。我们的研究结果表明，在数据分析的精度和效率方面有了显著的提高，从而提高了光电薄膜的性能和质量。通过SFG光谱将跨学科技术方法与先进的编程技术和数学分析相结合，通过提供更精确的材料微结构特征表征和推进光电薄膜技术的开发和优化过程，强调了其革命性领域的潜力。

{"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":"2025-07-01","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

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 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub 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

The use of Near Infrared Spectroscopy (NIRS) has a significant potential to enable the detection and quantification of natural gas components (e.g., CH₄, CO₂, 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 CH₄ and CO₂ 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 CO₂ 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

近红外光谱（NIRS）在天然气成分（如CH4、CO2、水分）的检测和定量方面具有巨大的潜力。它提供了一种快速、非侵入性和非破坏性的方法，消除了与传统采样方法相关的挑战。在这里，我们研究了近红外技术对压缩系统中CH4和CO2的含水量和成分分析进行精确定量的适用性。系统的压力也被认为是一个响应变量。光谱采集在室温（298.15 K）下进行，压力高达120 bar， CO2浓度在总组成的0 %到50 %之间变化。采用偏最小二乘法（PLS）作为回归方法，石英晶体微天平（QCM）作为水分含量的参考技术。PLS模型具有较高的准确度，对CH₄、CO₂和H₂O的R²值分别为0.990、0.993和0.947，RMSEP值分别为4.43 %、3.55 %和8.35 %。水分估算偏差略大，但仍在QCM参考的实验不确定度范围内。这些结果证实了在工业环境中应用近红外光谱进行实时、多组分气体分析的可行性

{"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":"2025-07-01","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

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub Date: 2025-05-21 DOI: 10.1016/j.vibspec.2025.103812

Zhonghai He , Haoxiang Zhang , Yi Zhang , Xiaofang Zhang

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.

光谱学在常规浓度测量中有广泛的应用。然而，在过程工业中进行光谱测量时，测量环境往往会发生变化，从而影响回归模型的预测精度。现有的研究将测量环境的变化视为噪声，但实际上，测量环境中也包含着有用的信息。本文提出了一种将实测环境参数（物理量）增加到标定模型中的建模方法，以提高预测精度。为解决直接变量扩展法导致物理量参数被覆盖的问题，采用基于样本相似度的数据融合方法。利用高斯核函数分别计算谱和物理量的相似矩阵。然后通过加权组合得到融合矩阵。最后，采用标准PLS建模方法建立了融合矩阵与浓度的回归模型。对发酵过程中采集的数据建立了回归模型。结果表明，加入物理量信息后，模型的预测性能可提高近10% %。

{"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":"2025-07-01","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

Band selection using oppositional whale optimization for hyperspectral image classification 基于对立鲸优化的高光谱图像分类波段选择

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub Date: 2025-06-25 DOI: 10.1016/j.vibspec.2025.103830

Phaneendra Kumar B L N , Radhesyam Vaddi , Prabukumar Manoharan , Agilandeeswari L , Sangeetha V

This paper presents an innovative methodology for band selection pertinent to hyperspectral remote sensing imagery. The substantial volume of data, alongside its inherent redundancy and limited training samples, adversely influences the classification precision of these images. The discernment of informative, non-redundant, and uncorrelated bands from hyperspectral imagery represents a principal aim of the hyperspectral research community. In this study, we have proposed a pioneering band selection technique that emulates the hunting strategy of Whales, incorporating opposition learning to leverage the alternative candidate solutions. Subsequently, the intrinsic features are extracted from the oppositional whale bands and subjected to training via a three-dimensional convolutional neural network for classification, referred to as Modified Whale Optimization (MWO). The MWO is assessed against leading-edge methodologies across three benchmark datasets – Indian Pines, University of Pavia, and Salinas, both qualitatively and quantitatively. The reported classification accuracies are 98.67 %, 99.81 %, and 99.98 % respectively across the three datasets, achieved with a minimal number of bands. This methodology proves to be effective for applications in Land Use and Land Cover as well as Mineral identification.

提出了一种创新的高光谱遥感影像波段选择方法。大量的数据，加上其固有的冗余和有限的训练样本，对这些图像的分类精度产生了不利影响。从高光谱图像中识别信息丰富、非冗余和不相关的波段是高光谱研究界的主要目标。在这项研究中，我们提出了一种开创性的波段选择技术，该技术模拟了鲸鱼的狩猎策略，结合了对立学习来利用替代候选解决方案。随后，从对立鲸鱼波段中提取固有特征，并通过三维卷积神经网络进行分类训练，称为修正鲸鱼优化（MWO）。MWO是根据三个基准数据集（Indian Pines、Pavia大学和Salinas）的前沿方法进行定性和定量评估的。报告的分类准确率在三个数据集上分别为98.67 %，99.81 %和99.98 %，以最小的频带数量实现。该方法被证明是有效的应用于土地利用和土地覆盖以及矿物鉴定。

{"title":"Band selection using oppositional whale optimization for hyperspectral image classification","authors":"Phaneendra Kumar B L N , Radhesyam Vaddi , Prabukumar Manoharan , Agilandeeswari L , Sangeetha V","doi":"10.1016/j.vibspec.2025.103830","DOIUrl":"10.1016/j.vibspec.2025.103830","url":null,"abstract":"<div><div>This paper presents an innovative methodology for band selection pertinent to hyperspectral remote sensing imagery. The substantial volume of data, alongside its inherent redundancy and limited training samples, adversely influences the classification precision of these images. The discernment of informative, non-redundant, and uncorrelated bands from hyperspectral imagery represents a principal aim of the hyperspectral research community. In this study, we have proposed a pioneering band selection technique that emulates the hunting strategy of Whales, incorporating opposition learning to leverage the alternative candidate solutions. Subsequently, the intrinsic features are extracted from the oppositional whale bands and subjected to training via a three-dimensional convolutional neural network for classification, referred to as Modified Whale Optimization (MWO). The MWO is assessed against leading-edge methodologies across three benchmark datasets – Indian Pines, University of Pavia, and Salinas, both qualitatively and quantitatively. The reported classification accuracies are 98.67 %, 99.81 %, and 99.98 % respectively across the three datasets, achieved with a minimal number of bands. This methodology proves to be effective for applications in Land Use and Land Cover as well as Mineral identification.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103830"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144502065","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 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub Date: 2025-06-10 DOI: 10.1016/j.vibspec.2025.103828

Mainak Das , Wan Sieng Yeo , Agus Saptoro

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.

人工检测方法，如人类目视检查，不是定量的，可能导致食品安全评估不一致。相反，传统的实验室技术提供定量评估，但它们涉及昂贵的设备，耗时，并且对样品具有破坏性。为了解决这些限制，非破坏性监测技术的进步与机器学习（ML）算法的实现可以成为替代解决方案。例如，结合空间和光谱数据获得数据丰富的超立方体的高光谱成像技术可以与ML模型相结合，在不损坏样品的情况下评估食品安全。与现有关于ML模型的综述研究不同，本综述领域更多地关注主食以及这些ML算法如何量化主食来源中的化学成分。本研究旨在区分食品安全中使用的各种ML模型，并讨论有效量化食品中掺假等样品以确保食品安全的挑战和未来方向。此外，本文还对机器学习算法进行了文献计量分析，以了解高光谱成像和机器学习的研究趋势。此外，本综述还讨论了不同的图像传感技术，并为农业食品安全领域的机器学习和深度学习研究做出了贡献。

{"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":"2025-07-01","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

Accuracy of DFT quadrature grids for the computation of quantum anharmonic vibrational spectroscopy 量子非谐波振动谱计算中DFT正交网格的精度

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub Date: 2025-05-05 DOI: 10.1016/j.vibspec.2025.103810

Dhiksha Sharma , Jyoti Devi , Avantika Sharma , Mokshi Sharma , Meenakshi Raina , Akriti Jamwal , Tapta Kanchan Roy

This study evaluates the accuracy and convergence of 12 DFT quadrature grid combinations for computing potential energy surfaces (PESs) to address quantum anharmonic vibrational spectra. The grids, ranging from 23 to 300 radial and 170 to 1202 angular points, are tested with widely used six DFT functionals (B3LYP-D, PBE0-D, B3PW91-D, B98-D, ωB97X-D, M06–2X) using def2-type triple-ξ basis sets. The computed anharmonic transitions for fundamentals and overtones along with the intensities are benchmarked using vibrational self-consistent field (VSCF) and its second-order perturbative corrected (VSCF-PT2) algorithms across different molecules, against the reference/largest grid (300,1202). While the smallest grid (23,170) had significant deviations, the largest grid is accurate but computationally expensive. Moderate grids like 75,302 achieved excellent accuracy with lower CPU demands, making them ideal for large molecules, while 75,590 is preferred for flexible systems. Furthermore, the angular grid has a greater impact on the accuracy of computed spectra than the radial grid.

本研究评估了12种DFT正交网格组合计算势能面（PESs）的精度和收敛性，以解决量子非谐波振动谱问题。采用def2型三重-ξ基集，用广泛使用的6种DFT泛函（b3lypd、PBE0-D、B3PW91-D、B98-D、ωB97X-D、M06-2X）对23 ~ 300径向点和170 ~ 1202角点的网格进行了测试。利用振动自洽场（VSCF）及其二阶微扰校正（VSCF- pt2）算法，针对参考/最大网格（300,1202），对不同分子计算出的基音和泛音的非调和跃迁以及强度进行基准测试。虽然最小的网格（23,170）有明显的偏差，但最大的网格是准确的，但计算成本很高。像75,302这样的中等网格以较低的CPU需求实现了出色的精度，使其成为大分子的理想选择，而75,590则适合灵活的系统。此外，角网格比径向网格对光谱计算精度的影响更大。

{"title":"Accuracy of DFT quadrature grids for the computation of quantum anharmonic vibrational spectroscopy","authors":"Dhiksha Sharma , Jyoti Devi , Avantika Sharma , Mokshi Sharma , Meenakshi Raina , Akriti Jamwal , Tapta Kanchan Roy","doi":"10.1016/j.vibspec.2025.103810","DOIUrl":"10.1016/j.vibspec.2025.103810","url":null,"abstract":"<div><div>This study evaluates the accuracy and convergence of 12 DFT quadrature grid combinations for computing potential energy surfaces (PESs) to address quantum anharmonic vibrational spectra. The grids, ranging from 23 to 300 radial and 170 to 1202 angular points, are tested with widely used six DFT functionals (B3LYP-D, PBE0-D, B3PW91-D, B98-D, ωB97X-D, M06–2X) using def2-type triple-ξ basis sets. The computed anharmonic transitions for fundamentals and overtones along with the intensities are benchmarked using vibrational self-consistent field (VSCF) and its second-order perturbative corrected (VSCF-PT2) algorithms across different molecules, against the reference/largest grid (300,1202). While the smallest grid (23,170) had significant deviations, the largest grid is accurate but computationally expensive. Moderate grids like 75,302 achieved excellent accuracy with lower CPU demands, making them ideal for large molecules, while 75,590 is preferred for flexible systems. Furthermore, the angular grid has a greater impact on the accuracy of computed spectra than the radial grid.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"139 ","pages":"Article 103810"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068182","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

Study on characteristic peaks of antibiotics and amino acids based on terahertz time-domain spectroscopy 基于太赫兹时域光谱的抗生素和氨基酸特征峰研究

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-07-01 Epub Date: 2025-06-25 DOI: 10.1016/j.vibspec.2025.103831

Yusong Zhang, Wei Shi, Yifan Li, Huanlin Li, Junnan Wang

Changes in antibiotic and amino acid concentrations are closely related to human beings, the natural environment and animal and plant life and health. Real-time and label-free detection using terahertz time-domain spectroscopy (THz-TDS) is of great significance for disease prevention and treatment and drug residue detection. However, water has a strong absorption of THz waves that cannot be ignored, which hinders the detection of water-containing samples. In this paper, the characteristic absorption peaks and molecular vibration modes of penicillin sodium and L-hydroxyproline were studied based on THz-TDS and density functional theory (DFT) using IPCA with high radiation properties. The absorption peaks of samples in different states are different, and the formation of new hydrogen bonds will cause the absorption peak to disappear, or a blue shift or a red shift occurs. The intramolecular interaction forces were then characterized based on IRI analysis. Based on this method, solutions with a minimum concentration of 842 μM can be qualitatively tested.

抗生素和氨基酸浓度的变化与人类、自然环境和动植物的生命健康密切相关。太赫兹时域光谱（THz-TDS）实时无标记检测在疾病防治和药物残留检测中具有重要意义。然而，水对太赫兹波有很强的吸收，这是不可忽视的，这阻碍了对含水样品的检测。本文利用具有高辐射特性的IPCA，基于太赫兹- tds和密度泛函数理论（DFT）研究了青霉素钠和l -羟脯氨酸的特征吸收峰和分子振动模式。不同状态下样品的吸收峰是不同的，新的氢键的形成会使吸收峰消失，或者发生蓝移或红移。然后基于IRI分析表征了分子内相互作用力。该方法可对最小浓度为842 μM的溶液进行定性检测。

引用次数: 0