Applied Spectroscopy最新文献

{"title":"Micro-Raman Spectroscopy, X-ray Fluorescence, and X-ray Diffraction Analysis of Materials, Stratigraphy, Hidden Inscriptions, and Artistic Techniques in Portrait of Farrokh Gaffari.","authors":"Hongyan Sun, Fang Wang, Xin Wang, Biao Chen, Li You, Yuanyuan Zhang, Michael R Schilling, Yang Li, Peiya Gui, Xinying Hao","doi":"10.1177/00037028261449272","DOIUrl":"10.1177/00037028261449272","url":null,"abstract":"<p><p>This study employs an integrated, multi-technique, minimally microinvasive investigation of the material composition, stratigraphy, and technique of the Portrait of Farrokh Gaffari, which was created in 1959 by Qollar-Aqasi, an artist of the Iranian Coffeehouse Painting workshop, thereby closing the element → phase → molecule evidence chain by combining whole-field macroscopic X-ray fluorescence analysis (MA-XRF) with X-ray diffraction (XRD) and micro-Raman, complemented by cross-section microscopy and fiber analysis. MA-XRF resolves two subsurface narratives: Continuous Sr and Ba-K line patterns that expose hidden Persian lettering on a reused shop-sign support (blue ground with white lettering), and an Fe-mapped pentimento masked by Fe-poor overpaint, documenting a localized compositional revision. Mapping and section analysis reveal a zinc-rich gray priming beneath the paint and multi-campaign varnishes. Using Bruker Gamma Filter technology, effective separation of substrate-derived and surface zinc signals was achieved, thereby improving the accuracy of spectral targeting. Raman identifies lithol red (PR49, likely PR49:2) as the principal red and Prussian blue (PB) as the main blue. Ultramarine occurs as deep-blue accents. XRD identifies lithopone (BaSO₄+ZnS), zinc oxide (ZnO), and lead chromate (PbCrO₄), rationalizing why the red is XRD-silent while whites/yellows are phase-visible. Together, these data resolve a compact, high-saturation palette logic: mixture-greens from PbCrO₄ + PB, lithopone-moderated whites and reds, and area-specific combinations (e.g., canopy: PbCrO₄ + PB + iron oxide + lithopone; fountains and flowing water: PB + lithopone, flowerbeds/red blossoms: lithol Red (PR49) + carbon black). Fiber microscopy identifies a cotton support assembled from two panels with orthogonal warp orientations. Furthermore, it is worth noting that this painting was executed on a repurposed blue-background-with-white-lettering advertising sign, which is a substrate choice that not only aligns closely with the pragmatic \"local material adoption\" principle of the Coffeehouse Painting workshop but also echoes their typical painting-on-a-sign practice, with the original sign's material composition specified as follows: the blue ground comprises CaCO₃, BaSO₄, and PB, while the white lettering is formulated with BaSO₄.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"743-755"},"PeriodicalIF":2.2,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147969932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Data Adequacy Testing for Partial Least Squares Discriminant Analysis Using Raman Spectra.","authors":"H Georg Schulze, Rupa Haldavekar, Shreyas Rangan, Smilla Colombini, Michael W Blades, Robin F B Turner, James M Piret","doi":"10.1177/00037028261439686","DOIUrl":"10.1177/00037028261439686","url":null,"abstract":"<p><p>Partial least squares discriminant analysis (PLS-DA) is often used for data sets that consist of a large number of potential predictors but relatively few observations such that chance correlations between predictors and response can occur that lead to false conclusions. Hence, there is a need for data adequacy testing before model building but currently no such method exists. In this work we propose one where we used random permutations to destroy the correlation structure between predictor and response data. This produced normal distributions of chance correlation coefficients that were used to find correlation coefficients in the non-permuted data that differed significantly from chance occurrences. Based on these distributions, we defined two novel null hypotheses to control for when a true null hypothesis is incorrectly rejected and the other for when a false null hypothesis is not rejected. To counter false positive errors, the standard significance levels were adjusted with predictor-based Bonferroni corrections. To counter false negative errors, we compared the true and permuted correlation coefficients in distribution tails. The outcomes of the hypothesis tests then indicated whether or not PLS-DA models could be successfully built from these data sets. We also investigated how to determine the number of samples needed for a data set with a given number of predictors. Simulations showed that our method produced significantly fewer false positives than PLS-DA (<i>P</i> = 0.0018, our method error rate 12 × less than PLS-DA error rate) but significantly more false negatives (<i>P</i> = 0.0003, our method error rate 4.5 × more than PLS-DA error rate). Data from Raman spectroscopy showed that the method transferred to real data. By pre-screening such data, our method can aid in assessing whether to proceed with model building and, when there is a need to increase the sample size, we show by how much.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"705-719"},"PeriodicalIF":2.2,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147508897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sub-Second, Sensitive and Multispecies Detection of Volatile Organic Compounds Using a Mid-Infrared Broadband Supercontinuum Source and Upconversion Spectrometer.","authors":"Yueyu Lin, Paola Formica, Roderik Krebbers, Amir Khodabakhsh, Simona M Cristescu","doi":"10.1177/00037028261446656","DOIUrl":"10.1177/00037028261446656","url":null,"abstract":"<p><p>Reliable monitoring and analysis of volatile organic compounds (VOCs) are crucial for environmental monitoring and human health. In this work, we report a system for fast, sensitive, and multispecies detection of VOCs by combining a fiber-based broadband mid-infrared (MIR) supercontinuum (SC) source with an upconversion spectrometer. The system's performance in terms of species identification accuracy, robustness against inter-species interference and real-time multi-species detection capability was evaluated by monitoring and tracing the evaporation dynamics of three VOCs, i.e., acetone, ethanol, and α-pinene. We achieved detection limits of 30 parts per million per meter (ppm·m), 5 ppm·m, and 0.6 ppm·ּּm in 1 second for these three compounds, respectively. Furthermore, the evaporation behavior of individual compounds from a mixture was investigated to demonstrate the system's capability for dynamic multicomponent analysis.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"756-764"},"PeriodicalIF":2.2,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13530361/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147810004","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advertising and Front Matter.","authors":"","doi":"10.1177/00037028261460672","DOIUrl":"https://doi.org/10.1177/00037028261460672","url":null,"abstract":"","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":"80 7","pages":"655-658"},"PeriodicalIF":2.2,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148468519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biological and Biomedical Applications of Optical Photothermal Infrared Spectroscopy (O-PTIR).","authors":"Twinkle Soni, Diana E Bedolla, Bayden R Wood","doi":"10.1177/00037028261447532","DOIUrl":"10.1177/00037028261447532","url":null,"abstract":"<p><p>Optical photothermal infrared (O-PTIR) spectroscopy is rapidly transforming molecular imaging by combining the chemical specificity of infrared absorption with the high spatial resolution enabled by visible-light excitation. This review provides a comprehensive and forward-looking overview of O-PTIR, with a particular focus on its expanding applications in biological and biomedical research. We begin by outlining the development of O-PTIR from earlier photoacoustic and photothermal infrared methodologies, placing it within the broader field of vibrational spectroscopy and emphasizing its unique advantages including sub-micrometer spatial resolution, label-free detection, and compatibility with heterogeneous biological samples. The foundational principles of O-PTIR, such as the photothermal effect, instrumental configurations, and the integration of simultaneous IR and Raman measurements, are discussed to establish the basis for its analytical capabilities. Leveraging these strengths, O-PTIR enables high-resolution and chemically specific imaging of key biomolecules including lipids, proteins, nucleic acids, and metabolites across cells, tissues, and microbial systems. Current applications span diverse areas such as cellular metabolism, microbial phenotyping, cancer diagnostics, biomarker identification, and pharmaceutical analysis. Alongside these advances, we critically evaluate existing limitations, including challenges associated with sample preparation, instrumental complexity, signal interpretation, and standardization. Finally, we highlight emerging directions such as live-cell O-PTIR measurements, artificial intelligence (AI)-driven spectral analysis, and the development of hybrid modalities including FISH-O-PTIR. Together, these innovations reinforce O-PTIR's potential as a transformative technology for biological and biomedical sciences, poised to bridge fundamental molecular studies with future clinical and translational applications.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"659-691"},"PeriodicalIF":2.2,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13376329/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147959738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"pH-Dependent Luminescence of Flufenamic Acid Utilizing Molecular Logic Gate Operations.","authors":"N C Prachalith, K Vibha, H M Suresh Kumar, J Thipperudrappa, Udaykumar V Khadke","doi":"10.1177/00037028261438136","DOIUrl":"10.1177/00037028261438136","url":null,"abstract":"<p><p>Flufenamic acid (FFA), a widely used nonsteroidal anti-inflammatory drug, is primarily recognized for its therapeutic role in pain and inflammation management. Beyond its pharmaceutical relevance, FFA exhibits pronounced pH-dependent variations in its ultraviolet-visible (UV-Vis) absorption and fluorescence spectra, which remain largely unexplored for functional material applications. In this study, the optical behavior of FFA was systematically investigated over a broad pH range (1-14), revealing distinct and reversible spectral changes driven by protonation and deprotonation processes. These pH-responsive optical features were employed to construct molecular logic gates, including implication and an improved \"INHIBIT\" (IP-INHIBIT) gate, highlighting the potential of FFA as an on-off pH sensor and a promising candidate for organic electronic applications.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"765-773"},"PeriodicalIF":2.2,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147760555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Two-Trace Two-Dimensional (2T2D-COS) in the Analysis of Brain Tissue Sample Preparation Method.","authors":"Emilia Wrona, Anna Błasiak, Gabriela Stopka, Aleksandra Nogaj, Aleksandra Kurek, Aleksandra Wesełucha-Birczyńska","doi":"10.1177/00037028261465440","DOIUrl":"10.1177/00037028261465440","url":null,"abstract":"<p><p>Raman spectroscopy is widely used in biomedicine due to its non-invasive nature and the large amount of information it contains. This technique allows for the analysis of changes in lipid composition and concentration, which may be useful diagnostic parameter. These changes may appear at an early stage of neurodegenerative diseases and brain tumours. In addition, Raman spectroscopy allows measurements to be taken on tissues that have not been previously preserved. Therefore, it is important to investigate and select an appropriate method of sample storage in order to obtain Raman spectra of the highest possible quality. There are no clear guidelines in the currently available literature on how to prepare brain tissue samples to obtain the highest possible spectral quality. The aim of this study was to investigate the influence of an important parameter - the storage temperature of rat brain tissue on the quality of the spectrum. Based on a review of the literature, three methods of storing brain tissue were selected. The obtained Raman spectra were pre-processed and averaged. 2T-2D analysis was performed, comparing spectra differing in the way the tissue was stored before measurement. Based on the 2T-2D maps, differences were identified and discussed.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028261465440"},"PeriodicalIF":2.2,"publicationDate":"2026-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148282998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simplified Protocol for Analyzing Polarization Properties of Scanning Tunneling Microscope (STM) Light Emission Spectra at an Oblique Angle.","authors":"Lean Dasallas, Rafael Jaculbia, Maria Vanessa Balois-Oguchi, Yousoo Kim, Norihiko Hayazawa","doi":"10.1177/00037028261463282","DOIUrl":"10.1177/00037028261463282","url":null,"abstract":"<p><p>In this work, we present a simple protocol for processing and analyzing multi-peak scanning tunneling microscope light emission (STM-LE) spectra obtained using an all-optical setup integrated into a standard low temperature, ultrahigh-vacuum, scanning tunneling microscope system. The method involves measuring the polarization dependence of the STM-LE spectra and evaluating the localized surface plasmon confinement length to determine the presence and orientation of dipole emitter/s. We apply this technique to the STM-LE from Au-tip/Au(111) surface and Au-tip/Ag(111) surface systems. The observed spectra contain multiple peaks that cannot be described by a single confinement length, indicating the presence of multiple dipole emissions arising from electrical excitation within the tip-surface junction. The polarization of the STM-LE from distinct dipoles reveals that these dipoles have different orientations. Our work demonstrates that a simple and all-optical addition to a standard ultrahigh vacuum STM system can be used to obtain more in-depth information from the STM-LE spectra.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028261463282"},"PeriodicalIF":2.2,"publicationDate":"2026-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148282988","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Current Status and Trends of Two-Dimensional Correlation Spectroscopy (2D-COS).","authors":"Yeonju Park, Sujin Lee, Isao Noda, Young Mee Jung","doi":"10.1177/00037028261462577","DOIUrl":"10.1177/00037028261462577","url":null,"abstract":"<p><p>This comprehensive survey reviews the trajectory of research dissemination in the field of two-dimensional correlation spectroscopy (2D-COS) from 1 July 2023 to 10 February 2025. It provides a systematic overview of books, reviews, tutorials, and patent applications, alongside a vast array of innovative theoretical concepts and diverse applications that had emerged during this period. Beyond reporting advancements, this review critically examines instances of improper usage or citations of 2D-COS to promote methodological rigor within the community. The survey highlights significant innovations in probe integration, chemometric data analysis, and technical methodologies. These developments underscore the expanding role of 2D-COS in materials science, environmental monitoring, and complex biological systems. By synthesizing recent literature, this review illustrates dynamic growth, increasing refinement, and multi-disciplinary diversification of 2D-COS across the global scientific landscape.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028261462577"},"PeriodicalIF":2.2,"publicationDate":"2026-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148283039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Monitoring a Polyurethane Synthesis by Fiber-Coupled Attenuated Total Reflection Fourier Transform Infrared Spectroscopy and Multivariate Curve Resolution-Alternating Least Squares.","authors":"Marina de Gea Neves, Miriam Unger, Heinz W Siesler","doi":"10.1177/00037028261464644","DOIUrl":"10.1177/00037028261464644","url":null,"abstract":"<p><p>The step-growth polymerization of 1,4-butanediol with 4,4'-diphenylmethanediisocyanate (MDI) was monitored in situ by fiber-coupled attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy between 40 and 70 °C. In contrast to previous kinetic and two-dimensional correlation spectroscopy (2D-COS) studies of this system, the present work applies multivariate curve resolution alternating least squares (MCR-ALS) to temperature-dependent spectral data. The method enables decomposition of overlapping urethane-related bands and extraction of concentration profiles for chemically and physically distinct species, including dissolved and precipitated polymer phases. The MCR-ALS results are consistent with previously reported kinetic trends while providing additional quantitative insight into transient species and phase evolution. These findings demonstrate the added value of multivariate analysis for the concise interpretation of complex polymerization processes.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028261464644"},"PeriodicalIF":2.2,"publicationDate":"2026-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148283012","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}