Applied Spectroscopy最新文献

{"title":"Correction of the Effect of Humic Acids on the Fluorescence Detection of Polycyclic Aromatic Hydrocarbons by Combination Spectroscopy","authors":"Guimei Dong, Yaping Yu, Yanrong Yang, Mengxiang Cui, Renjie Yang","doi":"10.1177/00037028241250011","DOIUrl":"https://doi.org/10.1177/00037028241250011","url":null,"abstract":"Polycyclic aromatic hydrocarbons (PAHs) are widely distributed in soil and water, but fluorescence spectroscopy for PAHs is often interfered with organic matter in the environment. The aim of this paper is to evaluate a correction method using combined spectral technology in an environment where humic acids and PAHs coexist. In the present work, humic acids and benzo[ghi]perylene were analyzed in various concentrations using fluorescence and near-infrared (NIR) spectroscopy from single and mixed samples. The NIR prediction model of humic acids in mixed samples was established based on synergy interval partial least squares, and the standard curve of fluorescence spectra for humic acids was established at 478 nm (characteristic wavelength of benzo[ghi]perylene). The fluorescence intensity of humic acids in the mixed sample was predicted from the content derived from the NIR spectra. The final correction was carried out by their exclusion from the fluorescence of the mixture at the same wavelength. The corrected fluorescence intensity was linearly correlated with the concentration of benzo[ghi]perylene with R<jats:sup>2 </jats:sup>= 0.8362, while R<jats:sup>2 </jats:sup>= 0.3538 before correction. These results give a new insight into the calibration modeling of the combined spectral method.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140829312","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":"A Simple Doublet Lens Design for Mid-Infrared Imaging","authors":"Claire E. Nelmark, Arnaldo L. Serrano","doi":"10.1177/00037028241250030","DOIUrl":"https://doi.org/10.1177/00037028241250030","url":null,"abstract":"Wide-field mid-infrared (MIR) hyperspectral imaging offers a promising approach for studying heterogeneous chemical systems due to its ability to independently characterize the molecular properties of different regions of a sample. However, applications of wide-field MIR microscopy are limited to spatial resolutions no better than ∼1 μm. While methods exist to overcome the classical diffraction limit of ∼λ/2, chromatic aberration from transmissive imaging reduces the achievable resolution. Here we describe the design and implementation of a simple MIR achromatic lens combination that we believe will aid in the development of resolution-enhanced wide-field MIR hyperspectral optical and chemical absorption imaging. We also examine the use of this doublet lens to image through polystyrene microspheres, an emerging and simple means for enhancing spatial resolution.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140829456","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":"Exploration of Global and Specialized Near-Infrared Calibrations for the Quantification of Nutritional Content in Grapevine Organs, Berry Phenological Stages, and Shoot Lignification.","authors":"Elizma van Wyngaard, Erna Blancquaert, Hélène Nieuwoudt, Jose Luis Aleixandre-Tudo","doi":"10.1177/00037028241232004","DOIUrl":"10.1177/00037028241232004","url":null,"abstract":"<p><p>Current infrared spectroscopy applications in the field of viticulture are moving toward direct in-field measuring techniques. However, limited research is available on quantitative applications using direct measurement of fresh tissue. The few studies conducted have combined the spectral data from various cultivars, growing regions, grapevine organs, and phenological stages during model development. The spectral data from these heterogeneous samples are combined into a single data set and analyzed jointly during quantitative analysis. Combining the spectral information of these diverse samples into a global data set could be an unsuitable approach and could yield less accurate prediction results. Spectral differences among samples could be overlooked during model development and quantitative analysis. The development of specialized calibrations should be considered and could lead to more accurate quantitative analyses. This study explored a model optimization strategy attempting global and specialized calibrations. Global calibrations, containing data from multiple organs, berry phenological, and shoot lignification stages, were compared to specialized calibrations per organ or stage. The global calibration for organs contained data from shoots, leaves, and berries and produced moderately accurate prediction results for nitrogen, carbon, and hydrogen. The specialized calibrations per organ yielded more accurate calibrations with a coefficient of determination in validation (R²val) at 90.65% and a root mean square error of prediction (RMSEP) at 0.32% dry matter (DM) for the berries' carbon calibrations. The leaves and shoots carbon calibrations had R²val and RMSEP at 84.99%, 0.34% DM, and 90.06%, 0.37% DM, respectively. The specialized calibrations for nitrogen and hydrogen showed similar improvements in prediction accuracy per organ. Specialized calibrations per phenological and lignification stage were also explored. Not all stages showed improvement, however, most stages had comparable or improved results for the specialized calibrations compared to the global calibrations containing all phenological or lignification stages. The results indicated that both global and specialized calibrations should be considered during model development to optimize prediction accuracy.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139970840","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":"Visualization of Recrystallization Induced by Ultraviolet Degradation of a Polypropylene Film Using Raman Imaging.","authors":"Mizuki Kaizuka, Harumi Sato, Yukihiro Ozaki, Hidetoshi Sato","doi":"10.1177/00037028241235233","DOIUrl":"10.1177/00037028241235233","url":null,"abstract":"<p><p>Raman images were constructed for polypropylene (PP) films before and after ultraviolet (UV) irradiation (100 mW, 248-436 nm) for 10 h using several intensity ratios of Raman bands that are sensitive to crystallization of PP. In the images of PP films before the irradiation the intensity ratios are nearly uniform for the films but for those of the PP films after the irradiation, the ratios become large with a mottled pattern, indicating that recrystallization occurs in the PP films upon the irradiation of the UV light. The UV-irradiated PP films show worm-like shaped structures in few micrometer order representing the recrystallization of PP. The temperature gradient of PP is low (273 K), and thus, it is very likely that due to UV energy and polymer fragmentation, PP molecules become more mobile and some parts of molecular chains in amorphous parts of PP molecules lead to their rearrangement and recrystallization. In this study, we demonstrate that Raman imaging clearly detects subtle changes in the crystallinity with a micrometer order structure which morphological images cannot observe.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140027243","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":"The Interplay Between Spectrometer Development and Professional Spectroscopic Societies.","authors":"Richard A Crocombe","doi":"10.1177/00037028241233307","DOIUrl":"10.1177/00037028241233307","url":null,"abstract":"<p><p>The post-World War II availability of commercial spectrometers spurred the development of professional spectroscopic societies: The Infrared and Raman Discussion Group in the UK, the Coblentz Society, and the Society for Applied Spectroscopy in the USA. There was a desire to ensure that customers understood the instrumentation and techniques, became part of a community, and had access to the latest subject matter knowledge. With the advent of low-cost routine instruments, and portable instruments in the field, professional societies have a distinct role to play in education and training, especially as libraries deaccession (withdraw) even comparatively recent books on practical spectroscopy.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140038661","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":"Predicting Silicate Glass Geochemistry Using Raman Spectroscopy and Supervised Machine Learning: Partial Least Square Applications to Amorphous Raman Spectra.","authors":"Blake O LaDouceur, Molly McCanta, Bhavya Sharma, Grace Sarabia, Natalie E Dunn, M Darby Dyar","doi":"10.1177/00037028241234681","DOIUrl":"10.1177/00037028241234681","url":null,"abstract":"<p><p>Here, Raman spectroscopy is used to develop a univariate partial least squares (PLS) calibration capable of quantifying geochemistry in synthetic and natural silicate glass samples. The calibration yields eight oxide-specific models that allow predictions of silicon dioxide (SiO₂), sodium oxide (Na₂O), potassium oxide (K₂O), calcium oxide (CaO), titanium dioxide (TiO₂), aluminum oxide (Al₂O₃), ferrous oxide (FeO_T), and magnesium oxide (MgO) (wt%) in glasses spanning a wide range of compositions, while also providing correlation-coefficient matrices that highlight the importance of specific Raman channels in the regression of a particular oxide. The PLS suite is trained on 48 of the 69 total glasses, and tested against 21 validation samples (i.e., held out of training). Trends in root mean square error of calibration (RMSEC), root mean square error of cross-validation (RMSECV), and root mean square error of prediction (RMSEP) model accuracy metrics are investigated to uncover the efficacy of utilizing multivariate analysis for such Raman data and are contextualized against recently produced strategies. The technique yields an average root mean of calibration (∼2.4 wt%), cross-validation (∼ 2.9 wt%), prediction (∼ 2.6 wt%), and normalized variance (∼ 28%). Raman band positional shifts are also mapped against underlying chemical variations; with major influences arising primarily as a function of overall oxidation state and silica concentration: via ferric cation (Fe³⁺)/ferrous cation (Fe²⁺) ratios and SiO₂ (wt%). The algorithm is further validated preliminarily against a separate external set of 11 natural basaltic glasses to unravel the limitations of the synthetic models on natural samples, and to determine the suitability of \"universal\" Raman-model applications in scenarios where prior chemical contextualization of the target sample is possible. This study represents the first time Raman spectra of amorphous silicates have been paired with PLS, offering a foundation for future improvements utilizing these systems.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140027242","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":"Real-Time Tissue Classification Using a Novel Optical Needle Probe for Biopsy.","authors":"Lukasz Surazynski, Ville Hassinen, Miika T Nieminen, Tapio Seppänen, Teemu Myllylä","doi":"10.1177/00037028241230568","DOIUrl":"10.1177/00037028241230568","url":null,"abstract":"<p><p>Core needle biopsy is a part of the histopathological process, which is required for cancerous tissue examination. The most common method to guide the needle inside of the body is ultrasound screening, which in greater part is also the only guidance method. Ultrasound screening requires user experience. Furthermore, patient involuntary movements such as breathing might introduce artifacts and blur the screen. Optically enhanced core needle biopsy probe could potentially aid interventional radiologists during this procedure, providing real-time information on tissue properties close to the needle tip, while it is advancing inside of the body. In this study, we used diffuse optical spectroscopy in a custom-made core needle probe for real-time tissue classification. Our aim was to provide initial characteristics of the smart needle probe in the differentiation of tissues and validate the basic purpose of the probe of informing about breaking into a desired organ. We collected optical spectra from rat blood, fat, heart, kidney, liver, lungs, and muscle tissues. Gathered data were analyzed for feature extraction and evaluation of two machine learning-based classifiers: support vector machine and <i>k</i>-nearest neighbors. Their performances on training data were compared using subject-independent <i>k</i>-fold cross-validation. The best classifier model was chosen and its feasibility for real-time automated tissue recognition and classification was then evaluated. The final model reached nearly 80% of correct real-time classification of rat organs when using the needle probe during real-time classification.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11070118/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139904923","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":"Optimal Spectral Resolution for Infrared Studies of Solids and Liquids.","authors":"Brenda M Forland, Kendall D Hughey, Michael J Wilhelm, Olivia N Williams, Benjamin F Cappello, Connor L Gaspar, Tanya L Myers, Steven W Sharpe, Timothy J Johnson","doi":"10.1177/00037028241231601","DOIUrl":"10.1177/00037028241231601","url":null,"abstract":"<p><p>Due to a legacy originating in the limited capability of early computers, the spectroscopic resolution used in Fourier transform infrared spectroscopy and other systems has largely been implemented using only powers of two for more than 50 years. In this study, we investigate debunking the spectroscopic lore of, e.g., using only 2, 4, 8, or 16 cm^-1 resolution and determine the optimal resolution in terms of both (i) a desired signal-to-noise ratio and (ii) efficient use of acquisition time. The study is facilitated by the availability of solids and liquids reference spectral data recorded at 2.0 cm^-1 resolution and is based on an examination in the 4000-400 cm^-1 range of 61 liquids and 70 solids spectra, with a total analysis of 4237 peaks, each of which was also examined for being singlet/multiplet in nature. Of the 1765 liquid bands examined, only 27 had widths <5 cm^-1. Of the 2472 solid bands examined, only 39 peaks have widths <5 cm^-1. For both the liquid and solid bands, a skewed distribution of peak widths was observed: For liquids, the mean peak width was 24.7 cm^-1 but the median peak width was 13.7 cm^-1, and, similarly, for solids, the mean peak width was 22.2 cm^-1 but the median peak width was 11.2 cm^-1. While recognizing other studies may differ in scope and limiting the analysis to only room temperature data, we have found that a resolution to resolve 95% of all bands is 5.7 cm^-1 for liquids and 5.3 cm^-1 for solids; such a resolution would capture the native linewidth (not accounting for instrumental broadening) for 95% of all the solids and liquid bands, respectively. After decades of measuring liquids and solids at 4, 8, or 16 cm^-1 resolution, we suggest that, when accounting only for intrinsic linewidths, an optimized resolution of 6.0 cm^-1 will capture 91% of all condensed-phase bands, i.e., broadening of only 9% of the narrowest of bands, but yielding a large gain in signal-to-noise with minimal loss of specificity.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139970842","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":"Non-Destructive Prediction of the Mixed Mineral Pigment Content of Ancient Chinese Wall Paintings Based on Multiple Spectroscopic Techniques","authors":"Weihan Zou, Sok Yee Yeo","doi":"10.1177/00037028241248199","DOIUrl":"https://doi.org/10.1177/00037028241248199","url":null,"abstract":"This study first developed non-destructive and accurate methods to predict the relative contents of mixed mineral pigments in ancient Chinese wall paintings using multiple spectroscopic techniques. The colorimetry, attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR), ultraviolet–visible–near-infrared (UV-Vis-NIR) spectroscopy, and Raman spectroscopy were employed. Analyses were conducted including color difference, spectral reflection, ATR FT-IR spectra, and Raman mapping for simulated samples (malachite–lazurite mixed with rabbit glue samples) before and after aging. Models were then established for predicting the relative pigment contents of samples using UV-Vis-NIR and ATR FT-IR spectral data with Beer–Lambert law, and mathematical methods comprising principal component analysis (PCA) and nonlinear curve fitting. In particular, PCA and empty modeling methods combined with non-negative partial least squares were developed to predict the relative pigment contents based on Raman mapping data. The results demonstrated that approaches comprising PCA, mathematical model, and empty modeling based on the spectral data were effective at predicting the relative pigment contents. The predicted results obtained using the mathematical model based on UV-Vis-NIR spectra had an error of about 2%, and the best prediction based on ATR FT-IR spectra had an error of &lt;3.6% at 1041 cm<jats:sup>–1</jats:sup>. The errors for the predictions using PCA and empty modeling based on Raman mapping data were 0.01–9.30% and 0.28–7.15%, respectively. However, the predicted relative pigment contents obtained based on ATR FT-IR data combined with the Beer–Lambert law had higher errors. The findings of this study confirm the strong feasibility of using spectroscopic techniques for quantitatively analyzing mixed mineral pigments.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140829404","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":"Determination of Aminophylline in Human Serum Using Hydrogel Microspheres for Coupled Surface-Enhanced Raman Spectroscopy (SERS) and Solid-Phase Extraction.","authors":"Ying Wang, Hongxing Kong, Ruijue Chen, Ziwei Xu, Pei Zhou, Yaqin Zhan, Wenyi Huang, Hao Cheng, Lijun Li, Jun Feng","doi":"10.1177/00037028241233016","DOIUrl":"10.1177/00037028241233016","url":null,"abstract":"<p><p>Aminophylline (AMP) is a bronchodilator. The therapeutic and toxic doses are very close. Therefore, therapeutic drug monitoring (TDM) of AMP is essential in clinical practice. Microgels were synthesized by free radical precipitation polymerization. Silver@poly(<i>N</i>-isopropyl acrylamide) (Ag@PNIPAM) hybrid microgels were obtained by loading silver (Ag) nanoparticles into the three-dimensional network of the microgels by in situ reduction. The microgel is a three-dimensional reticular structure with tunable pore size, large specific surface area, and good biocompatibility, which can be used as a sorbent for solid-phase extraction (SPE) of target molecules in complex matrices and as a surface-enhanced Raman spectroscopy (SERS) substrate. We optimized the conditions affecting SERS enhancement, such as silver nitrate (AgNO₃) concentration and SPE time, according to the SERS strategy of Ag@PNIPAM hybrid microgels to achieve label-free TDM for trace AMP in human serum. The results showed good linearity between the logarithmic concentration of AMP and its SERS intensity in the range of 1-1.1 × 10² µg/mL, with a correlation coefficient (<i>R</i>²) of 0.9947 and a low detection limit of 0.61 µg/mL. The assay accuracy was demonstrated by spiking experiments, with recoveries ranging from 93.0 to 101.8%. The method is rapid, sensitive, reproducible, requires simple sample pretreatment, and has good potential for use in clinical treatment drug monitoring.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139929715","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}