Applied Spectroscopy最新文献_第4页

Perspective on the Capacity of the Rashomon Effect in Multivariate Data Analysis. 多元数据分析中的罗生门效应容量透视。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-09-01 Epub Date: 2025-04-15 DOI: 10.1177/00037028251330324

John H Kalivas

{"title":"Perspective on the Capacity of the Rashomon Effect in Multivariate Data Analysis.","authors":"John H Kalivas","doi":"10.1177/00037028251330324","DOIUrl":"10.1177/00037028251330324","url":null,"abstract":"Presented is a perspective proposing to expand some fragmented spectroscopic modeling and data analysis practices by incorporating multivariate ideologies. For example, through recognizing the theory of analytic chemistry (TAC) by Booksh and Kowalski, it is common to use the multivariate processes (higher orders) of multiple wavelengths for regression and prediction or classification, fusing multiple instruments, or applying multi-way methods such as parallel factor analysis (PARAFAC). Each wavelength, instrument, PARAFAC order deliver different views of underlying sample-wise full matrix effects adding more information per dimension for improved data characterizations. Reasoned here is that model selection, figures of merit, and sample similarity assessments for model prediction reliability, outlier detection, or classification purposes can meaningfully progress by recognizing the multivariate principles of the TAC and additionally, the importance of the Rashomon effect. Applying the Rashomon effect with the TAC removes conventional fragmented data analysis approaches bringing a more wholeness to data analysis. Included in this discussion is that due to the Rashomon effect, interpretation of spectral models is not reasonable. For an uncommon view of these concepts, the perspective ends with drawing parallels between sample-wise matrix effects and the concepts explicate and implicate orders from physicist David Bohm's depiction of our physical and conscious world and universe. It is hoped that this perspective tempts reflection in your particular area of spectroscopy.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"1386-1397"},"PeriodicalIF":2.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143961144","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 Semi-Quantitative Molecular Profiling with a Convolutional Neural Network. 基于卷积神经网络的表面增强拉曼光谱半定量分子分析。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-08-31 DOI: 10.1177/00037028251377474

Alexis Lebrun, Flavie Lavoie-Cardinal, Denis Boudreau

{"title":"Surface-Enhanced Raman Spectroscopy Semi-Quantitative Molecular Profiling with a Convolutional Neural Network.","authors":"Alexis Lebrun, Flavie Lavoie-Cardinal, Denis Boudreau","doi":"10.1177/00037028251377474","DOIUrl":"10.1177/00037028251377474","url":null,"abstract":"Surface-enhanced Raman scattering (SERS) spectroscopy represents a powerful analytical platform that combines non-destructive, label-free molecular identification with exceptional sensitivity for trace-level detection. Its capacity to generate information-rich spectral fingerprints makes SERS particularly advantageous for simultaneous multi-analyte analysis across diverse sample matrices, including complex biological systems. This study addresses the analytical challenges associated with identifying and quantifying multiple molecular species in complex environments by integrating SERS with advanced machine learning methodologies. We developed a hierarchical analytical framework that leverages the complementary strengths of deep learning and regression techniques: A multi-label convolutional neural network (CNN) for discriminating structurally similar analytes from SERS spectral data, coupled with a support vector regression (SVR) model for semi-quantitative determination of relative concentration ratios among identified species. The methodology was systematically validated using binary mixtures of short-chain fatty acids (SCFAs) as representative biomolecular targets, with performance rigorously benchmarked against established multivariate statistical methods and conventional machine learning approaches. Experimental validation demonstrated robust classification accuracy for both analytes at physiologically relevant concentrations, maintaining consistent performance across simple aqueous media and complex cell culture environments. These results establish the viability of the integrated SERS-CNN-SVR approach for advanced mixture analysis applications where precise identification and quantification of multiple biomarkers is essential.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251377474"},"PeriodicalIF":2.2,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144940222","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

Stimulated Raman Spectroscopy Using a Tunable Visible Broadband Probe Pulse Generated by Kerr Instability Amplification. EXPRESS：利用Kerr不稳定性放大产生的可调谐可见宽带探针脉冲的受激拉曼光谱。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-08-25 DOI: 10.1177/00037028251375438

Nathan G Drouillard, T J Hammond

引用次数: 0

Analysis of Liquids Using the Submerged Plasma for Isotopic Detection and Elemental Resolution (SPIDER). EXPRESS：用浸没等离子体分析液体的同位素检测和元素分辨率（SPIDER）。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-08-21 DOI: 10.1177/00037028251374696

Davis Bryars, Munmun Jahan, Kayla Hahn, Alina Jugan, Amanda Leong, Ammon Williams, Alexander Bataller

{"title":"Analysis of Liquids Using the Submerged Plasma for Isotopic Detection and Elemental Resolution (SPIDER).","authors":"Davis Bryars, Munmun Jahan, Kayla Hahn, Alina Jugan, Amanda Leong, Ammon Williams, Alexander Bataller","doi":"10.1177/00037028251374696","DOIUrl":"10.1177/00037028251374696","url":null,"abstract":"We developed a sensor called the Submerged Plasma for Isotopic Detection and Elemental Resolution (SPIDER) probe, which uses an atmospheric pressure glow discharge below the surface of liquids to excite species in the liquid. Through emission spectroscopy of molten salts, liquid metals, and heavy water, we demonstrated the SPIDER probe's high resolution, accuracy, and versatility. We successfully identified trace concentrations of transition and rare-earth metals in molten salts and detected the isotopic shift of the H<math><msub><mrow></mrow><mi>β</mi></msub><mo>→</mo></math> D<math><msub><mrow></mrow><mi>β</mi></msub></math> emission line. Our analysis revealed unconventional spectral alkali line shapes, indicating two competing excitation modes: film explosion and droplet vaporization. The film explosion mode, characterized by dense plasma, exhibited self-reversal and broadband continuum emission, while the droplet vaporization mode, associated with diffusive plasma, produced narrow-line emissions. By analyzing circuit transients alongside individual plasma events, we observed that film explosions generate higher currents, likely due to a shorter plasma length as the current preferentially flows through the thin liquid layer. Altogether, our results highlight the SPIDER probe's efficacy and flexibility, making it well-suited for online material quantification of liquids in extreme environments.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251374696"},"PeriodicalIF":2.2,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144940199","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

Imaging Spectroscopy at the Plasma-Liquid Interface. EXPRESS：等离子体-液体界面成像光谱学。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-08-13 DOI: 10.1177/00037028251371731

Daniel Tasche, Kai Bröking, Oliver Höfft, Mirco Weber, Christoph Gerhard, Wolfgang Viöl

{"title":"Imaging Spectroscopy at the Plasma-Liquid Interface.","authors":"Daniel Tasche, Kai Bröking, Oliver Höfft, Mirco Weber, Christoph Gerhard, Wolfgang Viöl","doi":"10.1177/00037028251371731","DOIUrl":"10.1177/00037028251371731","url":null,"abstract":"This contribution presents a novel, simple and cost-effective method for observing the movement of reaction products out of the plasma-liquid interface (PLI). By employing an imaging spectrograph, a multidimensional view, i.e., spatial, spectral, and temporal, of reactions occurring at the PLI is made possible, including the ability to track the reactions from the interface to bulk. Ultraviolet-visible (UV-Vis) absorption spectroscopy techniques are key for interpreting changes in the observed section, and these techniques allow for calculating concentrations, determining production rates, and identifying reaction pathways. We describe and specify a direct vision imaging spectrograph and demonstrate its application to the aforementioned task. This approach provides valuable insight into the dynamics at the PLI and is a promising method for studying reaction kinetics and mechanisms in similar systems. Imaging spectroscopy is a valuable tool for analyzing the spatial, spectral, and temporal dynamics of plasma-liquid interactions. Our findings provide new insights into the complex physical and chemical processes which occur in such systems; they offer a deeper understanding of plasma-induced phenomena at the liquid interface. As a consequence, this research furthers possibilities for optimizing plasma-driven chemical reactions.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251371731"},"PeriodicalIF":2.2,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144833828","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

Spectroscopic Study of Solution Crystallization of a Biodegradable Polyester Streamlined with a Correlation Filter (CF). EXPRESS：具有相关过滤器（CF）的生物可降解聚酯流线型溶液结晶的光谱研究。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-08-11 DOI: 10.1177/00037028251370762

Yeonju Park, Young Mee Jung, Isao Noda

引用次数: 0

Trend of Two-Dimensional Correlation Spectroscopy (2D-COS). EXPRESS：二维相关光谱（2D-COS）的发展趋势。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-08-08 DOI: 10.1177/00037028251369892

Yeonju Park, Sujin Lee, Isao Noda, Young Mee Jung

引用次数: 0

Complex-Valued Chemometrics in Spectroscopy: Inverse Least Squares Regression. 光谱学中的复值化学计量学：逆最小二乘回归。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-08-06 DOI: 10.1177/00037028251358392

Thomas G Mayerhöfer, Oleksii Ilchenko, Andrii Kutsyk, Jürgen Popp

引用次数: 0

Understanding the Role of the Evanescent Field in Attenuated Total Reflection (ATR) Spectroscopy. 了解倏逝场在衰减全反射光谱学中的作用。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-08-04 DOI: 10.1177/00037028251358400

Thomas G Mayerhöfer, Jürgen Popp

{"title":"Understanding the Role of the Evanescent Field in Attenuated Total Reflection (ATR) Spectroscopy.","authors":"Thomas G Mayerhöfer, Jürgen Popp","doi":"10.1177/00037028251358400","DOIUrl":"https://doi.org/10.1177/00037028251358400","url":null,"abstract":"In attenuated total reflection (ATR) spectroscopy, the presence of an evanescent field penetrating the sample is generally considered crucial. However, according to wave optics, this evanescent field vanishes when the rarer medium is absorbing, and the attenuation of total reflection results from transmission into this medium. While the evanescent field may not play a significant role in this scenario, a closer examination of the relevant relationships reveals that the system's properties vary smoothly with both the angle of incidence and the imaginary part of the dielectric function. This effect can be further illustrated by comparing electric field maps and spectra for semi-infinite rarer media with those for rarer media composed of layers with thicknesses on the order of the wavelength. In the latter case, ATR spectra can be recorded well below the critical angle, where no evanescent field exists. If the layer is vacuum and the underlying semi-infinite medium is assumed to have the same refractive index but is weakly absorbing, tunneling and frustrated total reflection can be observed. Reflecting on our results, we can now define the critical angle in the presence of absorption as the point at which the real and imaginary parts of the perpendicular component of the wavevector become equal. Overall, we conclude that evanescent waves play little to no significant role. Any deviation from total reflection can be attributed to transmission through the ATR crystal-medium interface.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251358400"},"PeriodicalIF":2.2,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144783349","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

Attenuated Total Reflection Fourier Transform Infrared Spectroscopy and Chemometrics for the Discrimination of Animal Hair Fibers for the Textile Sector. 衰减全反射傅立叶变换红外光谱学和化学计量学用于鉴别纺织行业的动物毛发纤维。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-08-01 Epub Date: 2024-11-08 DOI: 10.1177/00037028241292372

Christoforos Chrimatopoulos, Maria Laura Tummino, Eleftherios Iliadis, Cinzia Tonetti, Vasilios Sakkas

{"title":"Attenuated Total Reflection Fourier Transform Infrared Spectroscopy and Chemometrics for the Discrimination of Animal Hair Fibers for the Textile Sector.","authors":"Christoforos Chrimatopoulos, Maria Laura Tummino, Eleftherios Iliadis, Cinzia Tonetti, Vasilios Sakkas","doi":"10.1177/00037028241292372","DOIUrl":"10.1177/00037028241292372","url":null,"abstract":"Analyzing the composition of animal hair fibers in textiles is crucial for ensuring the quality of yarns and fabrics made from animal hair. Among others, Fourier transform infrared (FT-IR) spectroscopy is a technique that identifies vibrations associated with chemical bonds, including those found in amino acid groups. Cashmere, mohair, yak, camel, alpaca, vicuña, llama, and sheep hair fibers were analyzed via attenuated total reflection FT-IR (ATR FT-IR) spectroscopy and scanning electron microscopy techniques aiming at the discrimination among them to identify possible commercial frauds. ATR FT-IR, being a novel approach, was coupled with chemometric tools (partial least squares discriminant analysis, PLS-DA), building classification/prediction models, which were cross-validated. PLS-DA models provided an excellent differentiation among animal hair of both camelids and eight animal species. In addition, the combination of ATR FT-IR and PLS-DA was used to discriminate the cashmere hair from different origins (Afghanistan, Australia, China, Iran, and Mongolia). The model showed very good discrimination ability (accuracy 87%), with variance expression of 94.88% and mean squared error of cross-validation of 0.1525.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"1173-1184"},"PeriodicalIF":2.2,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142602886","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