Applied Spectroscopy最新文献_第2页

Partial Least Squares Models for the Orientation Analysis of Electrospun Fibers by Raman Spectroscopy. 用拉曼光谱分析静电纺丝纤维取向的偏最小二乘模型。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-13 DOI: 10.1177/00037028261436431

Myriam Lessard, Christian Pellerin

{"title":"Partial Least Squares Models for the Orientation Analysis of Electrospun Fibers by Raman Spectroscopy.","authors":"Myriam Lessard, Christian Pellerin","doi":"10.1177/00037028261436431","DOIUrl":"https://doi.org/10.1177/00037028261436431","url":null,"abstract":"Electrospun fibers generally exhibit improved properties with a reduction in diameter, a phenomenon often correlated with a higher orientation of the polymer chains. Over the years, confocal Raman microscopy has proven to be a valuable technique for studying the molecular orientation of individual fibers and understanding how electrospinning conditions govern their structure-properties relationships. However, the current methods for the quantification of orientation, via the order parameter ⟨P2⟩, require the acquisition of four Raman spectra in different polarization configurations, which makes them prone to drifts. Band ratio calibration curves are a useful alternative, but they may not be as reliable because they only rely on two bands. In this work, we develop a calibration method based on partial least squares regression (PLSR) to quantify the order parameter ⟨P2⟩ values from a single polarized Raman spectrum. As proof of concept, we demonstrate PLS models for three polymers exhibiting contrasting orientation and spectral properties, namely poly (ethylene terephthalate) or PET, poly (ethylene oxide) or PEO, and polyoxymethylene (POM). The three PLS models provide good calibration quality and prediction performance, where the errors of the predicted values are similar to those of the calibration data. We also demonstrate the applicability of our PLS models by reproducing the evolution of orientation with fiber diameter for the three systems investigated.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028261436431"},"PeriodicalIF":2.2,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147669619","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

Design of a Molten Salt Flow Cell for Combined Absorbance and Laser-Induced Breakdown Spectroscopy for Online Measurements. 用于吸光度和激光诱导击穿光谱联合在线测量的熔盐流动池设计。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-13 DOI: 10.1177/00037028261436815

Hunter B Andrews, Zechariah B Kitzhaber, Daniel Orea, Luke R Sadergaski, Benjamin T Manard, Kevin Robb, Joanna McFarlane

{"title":"Design of a Molten Salt Flow Cell for Combined Absorbance and Laser-Induced Breakdown Spectroscopy for Online Measurements.","authors":"Hunter B Andrews, Zechariah B Kitzhaber, Daniel Orea, Luke R Sadergaski, Benjamin T Manard, Kevin Robb, Joanna McFarlane","doi":"10.1177/00037028261436815","DOIUrl":"https://doi.org/10.1177/00037028261436815","url":null,"abstract":"A novel flow cell allowing for multiple optical spectroscopy measurements on flowing molten salts was designed, and demonstrative calibrations of impurities in aqueous samples were performed. Online compositional measurements of molten salts are of high interest to monitor the state of relevant solar and nuclear systems. The Spectroscopic Configuration for Optical Real-Time Characterization of High-Temperature (SCORCH) fluids cell was designed to meet this need by providing optical access to a high-temperature molten salt sample stream without physical contact between the sample and window materials. Laser-induced breakdown spectroscopy (LIBS) was utilized to quantify Li, Cr, Fe, Ni, Sr, and Pr at concentrations ranging nominally from 0 to 315 mmol L-1. Laser power, frequency, and plasma position were optimized to mitigate challenges associated with sample splashing. Univariate calibration models were built with R2 > 0.98, percent root mean square error of cross-validation (%RMSECV) as low as 2.7%, and limits of quantification (LOQs) down to 4.1 mmol L-1. Simultaneously, absorbance calibrations were developed for the applicable analytes (Cr, Ni, and Pr) using Beer's law with a pathlength of 4.41 ± 0.10 mm. These models provide excellent quantification performance with R2 > 0.999, %RMSECV as low as 0.6%, and LODs down to 0.08 mmol L-1. Although these calibrations were performed for each spectroscopic technique separately, the two methods may be combined in the future through multivariate modeling and sensor fusion to provide more robust models with the benefits of both techniques (e.g., absorbance: oxidation state concentrations, LIBS: elemental concentration). Additionally, optimized spectrometers may be deployed to enhance sensitivity.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028261436815"},"PeriodicalIF":2.2,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147670091","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 Infrared Reflection-Absorption Spectroscopy Using Indium Tin Oxide as Thin-Film Supporting Substrates. 以氧化铟锡为薄膜载体的红外反射吸收光谱优化研究。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-07 DOI: 10.1177/00037028261432240

Hiroshi Matsuda, Nobutaka Shioya, Minh Anh Truong, Atsushi Wakamiya, Takeshi Hasegawa

引用次数: 0

Non-Destructive Determination of Moisture Content in Husk-On Fresh Corn Using Multichannel Visible-Near-Infrared Spectroscopy Combined with Deep Learning. 结合深度学习的多通道可见-近红外光谱无损测定新鲜玉米皮中水分含量。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-06 DOI: 10.1177/00037028261434615

Min Xu, Xin Zhao, Yanping Chen, Qibing Zhu, Min Huang

{"title":"Non-Destructive Determination of Moisture Content in Husk-On Fresh Corn Using Multichannel Visible-Near-Infrared Spectroscopy Combined with Deep Learning.","authors":"Min Xu, Xin Zhao, Yanping Chen, Qibing Zhu, Min Huang","doi":"10.1177/00037028261434615","DOIUrl":"https://doi.org/10.1177/00037028261434615","url":null,"abstract":"Using spectroscopic technology for the accurate and non-destructive determination of moisture content (MC) in husk-on fresh corn (Zea maize L. sinensis Kulesh) is crucial for optimizing harvesting periods, ensuring quality, and maintaining nutritional value. However, corn husks interfere with the propagation of incident photons within corn kernels, leading to acquired spectral signals that contain information unrelated to the kernels themselves, thereby decreasing the accuracy of moisture detection in the kernels. This study developed a multichannel visible and near-infrared (Vis-NIR) spectral acquisition system based on spatially resolved diffuse reflectance technology for MC detection in husk-on fresh corn. The developed system mitigates the interference of husks on the acquired spectral signals by collecting spectral information from multiple detection positions offset at specific distances from the incident light source. Meanwhile, three model building strategies based on deep learning frameworks, including feature-level fusion, data-level fusion, and decision-level fusion, were proposed and compared. Results showed that the decision-level fusion model with standard normal variate (SNV) preprocessing achieved the highest prediction accuracy, with a coefficient of determination (R2p) of 0.897 and a root mean square error of prediction (RMSEP) of 4.13%. Furthermore, multichannel data relatively enhanced model performance, with the four-channel combination achieving the best performance. This study demonstrates the potential of deep learning and multichannel spectral data fusion in improving MC prediction accuracy, offering a practical solution for non-destructive moisture measurement in fresh corn.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028261434615"},"PeriodicalIF":2.2,"publicationDate":"2026-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147621849","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

Identification and Quantification of Trace Metal Speciation in Sediments Using Hyperspectral Imaging. EXPRESS：沉积物中痕量金属形态的高光谱成像鉴定与定量。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-01 Epub Date: 2026-02-02 DOI: 10.1177/00037028261423960

Kévin Humbert, Kévin Jacq, Maxime Debret, Melanie Mignot, Florence Portet-Koltalo

{"title":"Identification and Quantification of Trace Metal Speciation in Sediments Using Hyperspectral Imaging.","authors":"Kévin Humbert, Kévin Jacq, Maxime Debret, Melanie Mignot, Florence Portet-Koltalo","doi":"10.1177/00037028261423960","DOIUrl":"10.1177/00037028261423960","url":null,"abstract":"Sediment contamination by trace elements (TE) is a major environmental issue. In particular, TE speciation is of great importance because the form of the TE determines their mobility, bioavailability, and consequently their potential toxicity. Characterizing the chemical speciation of TEs can be complex and costly with current analytical methods. Non-destructive spectroscopic methods, which require limited sample preparation, are therefore useful tools for characterizing and possibly quantifying TEs in complex sedimentary matrices. Thus, this study explores the potential of visible and near-infrared hyperspectral imaging (HSI) to estimate the speciation of some TEs in sediments based on their spectral properties. Standard ranges of sixteen chemical species of six TEs, i.e., arsenic (As), cadmium (Cd), copper (Cu), nickel (Ni), lead (Pb), and zinc (Zn), were produced using three model sediment matrices (clay, silt, and organic matter). The results obtained show specific absorptions for each of the TE species, and nine of them could be quantified with detection limits of around 1 g/kg in the visible range and around 10 g/kg in the short-wave infrared range. This approach enables a more accurate and rapid assessment of environmental risk using HSI, in addition to conventional analytical methods.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"377-390"},"PeriodicalIF":2.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146099666","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

Surface-Enhanced Raman Spectroscopy as a Low-Cost Alternative for the Indirect Detection of Glyphosate-Based Products. 表面增强拉曼光谱作为间接检测草甘膦产品的低成本替代方法。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-01 DOI: 10.1177/00037028261436449

Magín González Moscoso, Mónica Acosta-Elías, Sofía Navarro-Espinoza, Diana Meza-Figueroa

{"title":"Surface-Enhanced Raman Spectroscopy as a Low-Cost Alternative for the Indirect Detection of Glyphosate-Based Products.","authors":"Magín González Moscoso, Mónica Acosta-Elías, Sofía Navarro-Espinoza, Diana Meza-Figueroa","doi":"10.1177/00037028261436449","DOIUrl":"https://doi.org/10.1177/00037028261436449","url":null,"abstract":"Commercial glyphosate-based herbicides are widely used in agriculture. They can be environmental contaminants and may pose a risk to human health through water and the consumption of agricultural products. However, methods for detecting glyphosate in different matrices are expensive and tedious procedures because it is a challenging molecule to detect. Therefore, in this study, we employed surface-enhanced Raman spectroscopy (SERS) with silver nanoparticles (AgNPs) as a sensitive, simple, and rapid method to indirectly detect glyphosate in commercial glyphosate-based products with the ninhydrin reaction. The glyphosate-ninhydrin reaction product exhibits a band at approximately 567 nm in the visible light spectrum, and Raman analysis reveals two distinct peaks at 660 and 790 cm-1 in the standard. This confirms that the peaks are consistent with commercial glyphosate-based products and directly related to the concentration of glyphosate. The proposed SERS method may be practical for analyzing environmental samples with relatively high concentrations when compared to regulated levels in some matrices or to those reported in other scientific studies. Although its application is mainly geared toward detection in high ranges, it is a functional method that can be adjusted to improve its sensitivity and adapt to different analytical conditions. Our results provide an effective strategy for detecting this pollutant, which is crucial for monitoring, controlling, and preventing population exposure. A reliable and straightforward glyphosate detection method can thus support environmental safety and public health.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028261436449"},"PeriodicalIF":2.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147589535","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

Advertising and Front Matter. 广告和封面。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-01 Epub Date: 2026-04-16 DOI: 10.1177/00037028261438185

引用次数: 0

Surface-Enhanced Raman and Two-Dimensional Correlation Spectroscopy for In-Depth Analysis of Solid-Liquid Interface Interactions of Compounds Relevant to Cancer Therapy. 表面增强拉曼和二维相关光谱深入分析与癌症治疗相关的化合物的固液界面相互作用。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-01 DOI: 10.1177/00037028261433049

Edyta Proniewicz

{"title":"Surface-Enhanced Raman and Two-Dimensional Correlation Spectroscopy for In-Depth Analysis of Solid-Liquid Interface Interactions of Compounds Relevant to Cancer Therapy.","authors":"Edyta Proniewicz","doi":"10.1177/00037028261433049","DOIUrl":"https://doi.org/10.1177/00037028261433049","url":null,"abstract":"This work presents a systematic analysis of solid-liquid interface interactions of cancer-relevant compounds using surface-enhanced Raman spectroscopy (SERS) combined with two-dimensional correlation spectroscopy (2D-COS). Experimental SERS data and 2D-COS maps for (diphenylphosphoryl)(pyridin-4-yl)methanol adsorbed on copper oxide (CuO) nanostructures (CuONSs) are reported for the first time, while previously published spectra of neurotensin (NT) and neuromedin C (NMC) were re-analyzed to construct corresponding 2D-COS maps. A novel approach was adopted, involving a generalized 2D-COS methodology, in which all data sets were processed using the same preprocessing steps and 2D-COS parameters. This strategy departs from conventional, case-dependent 2D-COS analyses and enables direct comparability across different molecular systems, even for complex spectra characterized by relatively low signal-to-noise ratios. As a result, the proposed workflow provides a reproducible, transferable, and broadly applicable analytical framework rather than system-specific analyses. Analysis of intensity variations, as well as synchronous and asynchronous correlations, allowed the identification of subtle spectral changes related to adsorption geometry and molecular orientation. Observed trends in band intensities provide a consistent and cross-system basis for assigning molecular interactions and surface orientations, demonstrating that 2D-COS can yield robust and mechanistically interpretable insights beyond what is accessible from conventional SERS spectra. These findings underscore the power of combining SERS and a standardized 2D-COS analysis to reveal dynamic molecular behavior at interfaces, offering a general framework for future studies on biologically and chemically relevant systems.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028261433049"},"PeriodicalIF":2.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147589552","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

Characterization and Identification of Biogenic Minerals from Different Growing Environments Using Infrared and Raman Spectroscopies Including Low-Frequency Regions. EXPRESS：利用红外和拉曼光谱（包括低频区）表征和鉴定来自不同生长环境的生物矿物。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-01 Epub Date: 2025-12-18 DOI: 10.1177/00037028251412916

Kohei Tamura, Motohiro Tsuboi, Ken-Ichi Akao, Harumi Sato, Yukihiro Ozaki

{"title":"Characterization and Identification of Biogenic Minerals from Different Growing Environments Using Infrared and Raman Spectroscopies Including Low-Frequency Regions.","authors":"Kohei Tamura, Motohiro Tsuboi, Ken-Ichi Akao, Harumi Sato, Yukihiro Ozaki","doi":"10.1177/00037028251412916","DOIUrl":"10.1177/00037028251412916","url":null,"abstract":"Attenuated total reflection infrared-far-infrared (ATR IR-FIR) spectra (4000-50 cm-1) and Raman spectra (2000-50 cm-1) were measured for twelve types of biogenic minerals (shells), including Corbicula sandai (aragonite), Corbicula fluminea (aragonite), Corbicula japonica (aragonite), Ruditapes philippinarum (aragonite), and Mytilus galloprovincialis (aragonite and calcite) from different origins and growing environments. In this study, we investigated the crystal structures of these biogenic minerals, the water contents and structure in them, and the differences in the crystal structures among the aragonite forms of these minerals. In the 4000-3000 cm-1 region and around the 1650 cm-1 band region in the IR spectra, the proportion of the IR absorption bands related to weak and strong hydrogen bonds was significantly different among the shellfish species investigated. Therefore, it has been found that IR spectroscopy is useful for discriminating among shells based on the content and structure of water such as hydrogen bonds. In the low-frequency region below 500 cm-1, where bands corresponding to lattice vibrational modes are observed, we investigated the lattice vibration modes of aragonite of shells and discussed particularly the full width at half-maximum (FWHM) of the bands at around 267 cm-1 in the FIR spectra and the intensity of the side band at around 140 cm-1 in the Raman spectra. As a result, we demonstrated that using both IR and Raman spectroscopies including the low-frequency regions allows us to distinguish various biogenic minerals from different habitats and growing environments. Additionally, it suggests that both IR and Raman spectroscopies including low-frequency regions are useful for characterizing habitats of shellfish.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"348-358"},"PeriodicalIF":2.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145773330","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

Optical Characterization of Coconut Oil from 600 nm to 1600 nm for Use as a Tissue Phantom. EXPRESS：椰子油在600 ~ 1600 Nm范围内用作组织模体的光学特性。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2026-04-01 Epub Date: 2026-01-20 DOI: 10.1177/00037028261419837

Giulia Maffeis, Mark Witteveen, Lynn-Jade S Jong, Vamshi Damagatla, Henricus J C M Sterenborg, Anouk Laetitia Post, Alberto Dalla Mora, Theo J M Ruers, Paola Taroni

引用次数: 0