Applied Spectroscopy最新文献

{"title":"<ArticleTitle xmlns:ns0=\"http://www.w3.org/1998/Math/MathML\">Cavity Ring-Down Spectroscopy Performance and Procedures for High-Throughput <ns0:math><ns0:msup><ns0:mi>δ</ns0:mi><ns0:mn>18</ns0:mn></ns0:msup></ns0:math>O and <ns0:math><ns0:msup><ns0:mi>δ</ns0:mi><ns0:mn>2</ns0:mn></ns0:msup></ns0:math>H Measurement in Water Using \"Express\" Mode.","authors":"Nir Galili, Thomas M Blattmann, Anna Somlyay, Nora Gallarotti, Timothy I Eglinton, Jordon D Hemingway","doi":"10.1177/00037028241302355","DOIUrl":"https://doi.org/10.1177/00037028241302355","url":null,"abstract":"<p><p>Cavity ring-down spectroscopy (CRDS) is rapidly becoming an invaluable tool to measure hydrogen (δ²H) and oxygen (δ¹⁸O) isotopic compositions in water, yet the long-term accuracy and precision of this technique remain relatively underreported. Here, we critically evaluate one-year performance of CRDS δ²H and δ¹⁸O measurements at ETH Zurich, focusing on high throughput (~200 samples per week) while maintaining required precision and accuracy for diverse scientific investigations. We detail a comprehensive methodological and calibration strategy to optimize CRDS reliability for continuous, high-throughput analysis using Picarro's \"Express\" mode, an area not extensively explored previously. Using this strategy, we demonstrate that CRDS achieves long-term precision better than ±0.5‰ for δ¹⁸O and ±1.0‰ for δ²H (±1σ) on three United States Geological Survey (USGS) reference materials treated as unknowns.¹⁸ Specifically, reported results for each reference material over this one-year period are: (i) USGS W-67444: <math><msup><mi>δ</mi><mn>2</mn></msup></math>H = <math><mrow><mo>-</mo><mn>399.32</mn><mo>±</mo><mn>0.96</mn></mrow><mtext>‰</mtext></math>, <math><msup><mi>δ</mi><mn>18</mn></msup></math>O = <math><mrow><mo>-</mo><mn>51.07</mn><mo>±</mo><mn>0.45</mn></mrow><mtext>‰</mtext></math> (<math><mi>n</mi><mo>=</mo><mn>30</mn></math>), (ii) USGS W-67400: <math><msup><mi>δ</mi><mn>2</mn></msup></math>H = <math><mrow><mn>2.55</mn><mo>±</mo><mn>0.49</mn></mrow><mtext>‰</mtext></math>, <math><msup><mi>δ</mi><mn>18</mn></msup></math>O = <math><mrow><mo>-</mo><mn>1.85</mn><mo>±</mo><mn>0.13</mn></mrow><mtext>‰</mtext></math> (<math><mi>n</mi><mo>=</mo><mn>140</mn></math>), and (iii) USGS-50: <math><msup><mi>δ</mi><mn>2</mn></msup></math>H = <math><mrow><mn>33.68</mn><mo>±</mo><mn>0.91</mn></mrow><mtext>‰</mtext></math>, <math><msup><mi>δ</mi><mn>18</mn></msup></math>O = <math><mrow><mn>5.03</mn><mo>±</mo><mn>0.04</mn></mrow><mtext>‰</mtext></math> (<math><mi>n</mi><mo>=</mo><mn>21</mn></math>). We also address challenges such as aligning our analytical uncertainties with the narrower uncertainties of International Atomic Energy Agency reference materials, and mitigating inherent CRDS issues like memory and matrix effects when analyzing environmental samples. Our review provides a practical framework for CRDS applications in hydrology, paleoclimatology, and biogeochemistry, underscoring the importance of continuous evaluation and methodological refinement to ensure accuracy and precision in δ²H and δ¹⁸O analyses.¹⁸.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241302355"},"PeriodicalIF":2.2,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142920651","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":"Optical and Dielectrical Properties of Opal Water Content Determination Using Terahertz Time-Domain Spectroscopy.","authors":"ChuTong Gao, Kexin Pan, ZhiYuan Zheng, Ren Huang, Tong Zhang, Lixian Hao, MingRui Zhang, Qiming Qiu, Shanshan Li, HaoChong Huang, Kunfeng Qiu","doi":"10.1177/00037028241306456","DOIUrl":"https://doi.org/10.1177/00037028241306456","url":null,"abstract":"<p><p>The optical and dielectric properties of opals with different water contents were investigated using terahertz time-domain spectroscopy. The refractive indices and absorption coefficients showed different trends due to the different water contents. The effective medium theory was used to extract the intrinsic dielectric permittivity of opal from opal-polytetrafluoroethylene mixtures. The extracted dielectric permittivities were fitted using a double Debye model to analyze the microscopic relaxation mechanism.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241306456"},"PeriodicalIF":2.2,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142891709","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":"Characterizing Variability in Non-Invasive Hydration Monitoring Using Raman Spectroscopy.","authors":"Anna S Rourke-Funderburg, Laura J Elstub, Trevor Voss, Richard L Liao, Laura E Masson, Anita Mahadevan-Jansen","doi":"10.1177/00037028241307043","DOIUrl":"https://doi.org/10.1177/00037028241307043","url":null,"abstract":"<p><p>Significant dehydration can increase thermoregulatory and cardiovascular strain and impair physical and cognitive performance. Despite these negative effects, there are currently no objective, non-invasive tools to monitor systemic hydration. Raman spectroscopy is an optical modality with the potential to fill this gap because it is sensitive to water, provides results quickly, and can be applied non-invasively. In this work, high wavenumber Raman spectroscopy has been developed toward detection of systemic hydration via validation with tissue-mimicking phantoms, followed by three in vivo feasibility studies to investigate the relationship between spectral features and systemic hydration. The area under the curve (AUC) of the water bands and the ratio of water bands to CH bands are Raman-derived metrics that can be used to describe systemic hydration. Here, we determined a trend in decreasing water bands AUC after exercise, although the magnitude of the change was highly variable. In investigating the sources of variability, we identified significant inter-subject variability and a failure of current clinical standards to benchmark our developed technique against. Despite the high variability, we found that multiple anatomical locations were suitable for collecting the spectral measurements. While the high degree of variability may confound the use of Raman spectroscopy for non-invasive hydration monitoring, when implementing additional study standardization, significant differences (<i>p</i> <.05) in spectral metrics can be identified before and after exercise. Raman spectroscopy can allow for rapid, non-invasive detection of systemic hydration, which would improve routine hydration monitoring and reduce the incidence of negative side effects associated with dehydration.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241307043"},"PeriodicalIF":2.2,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142891707","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":"Prediction of Olivine Composition Under Limited Calibration Inputs: Comparative Study of Mid-Infrared Reflection, Raman Scattering, and Laser-Induced Plasma Spectroscopies.","authors":"Sergey G Pavlov, Iris Weber, Ute Böttger, Ulrich Schade, Jörg Fritz","doi":"10.1177/00037028241305162","DOIUrl":"https://doi.org/10.1177/00037028241305162","url":null,"abstract":"<p><p>In situ optical analytical spectroscopies offer great geochemical insights due to their capability to resolve the chemical composition of regolith surfaces of rocky celestial bodies. The use of suitable calibration targets improves the precision of mineral determination, which is of critical importance for short-living, low-mobility landers, and enables, in special cases, determination of elemental composition. We investigate the capabilities of three space-relevant optical analytical techniques used for in situ mineralogical analysis, i.e., mid-infrared reflection, Raman light scattering, and laser-induced plasma spectroscopies, to predict the chemical composition of olivine under a limited calibration input, namely using two bulk samples of natural olivine, chemically close to the end-members of the mineral group. We determine the accuracy of the forsterite numbers obtained with each technique and discuss the choice of calibration methods applicable to limited in situ calibration input, which are summarized in recommendations for space instrumentation.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241305162"},"PeriodicalIF":2.2,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142891710","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":"Acute Leukemia Diagnosis Through AI-Enhanced Attenuated Total Reflection Fourier Transform Infrared Spectroscopy of Peripheral Blood Smears.","authors":"Michael Lee, Charles Eryll Sy, Flordeluna Mesina, Priscilla Caguioa, Ma Rosario Irene Castillo, Ruth Bangaoil, Jeanny Punay, Mariella Cielo Cobarrubias, Rock Christian Tomas, Pia Marie Albano","doi":"10.1177/00037028241303526","DOIUrl":"https://doi.org/10.1177/00037028241303526","url":null,"abstract":"<p><p>Acute leukemia, a highly perilous cancer, is diagnosed using invasive procedures like bone marrow aspirate and biopsy (BMA/BMB). This study investigated the use of artificial intelligence (AI)-enhanced Fourier transform infrared (FT-IR) spectroscopy as a non-invasive, reagent-free diagnostic alternative with high sensitivity and specificity. The spectral peak patterns of peripheral blood smears (PBS) from clinically healthy individuals (<i>n</i> = 50) BMA/BMB-confirmed acute leukemia patients (<i>n</i> = 50) were examined in the 1800-850 cm^-1 range. Six trained models were used to assess the diagnostic performance, focusing on accuracy, positive predictive value (PPV), negative predictive value (NPV), F₁ score, and area under the receiver operating characteristic (ROC) curve (AUC). The study shows significantly lower absorbance peaks in leukemia cases compared to healthy controls across various spectral regions: 1637.82, 1528.63, 1448.29, and 1388.54 cm^-1, 1302.02, and 1240.21 cm^-1, and 1163.99 cm^-1. These differences indicate decreased concentrations or distinct molecular configurations of proteins, lipids, nucleic acids, and carbohydrates in cases. Conversely, they exhibited elevated absorbance peaks at 1032.14 and 894.11 cm^-1 regions, suggesting potential disparities in amino acid, DNA, fatty acid, and saccharide residues compared to healthy controls. Of the six trained models, the SVM model demonstrated remarkable diagnostic performance, achieving an accuracy of 83%, a PPV of 80%, an NPV of 86%, an F₁ score of 82.47%, and an AUC of 90.76%. This study demonstrates the potential of AI-enhanced FT-IR spectroscopy as a valuable adjunct diagnostic tool for acute leukemia. By offering a less invasive and faster alternative to BMA/BMB, this approach can potentially enhance leukemia diagnosis and improve patient outcomes, particularly in pediatric and geriatric cases.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241303526"},"PeriodicalIF":2.2,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142891706","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":"Influence of Different Measuring Backgrounds on the Classification of Multilayer Polyolefin Films Using a Near-Infrared Handheld Spectrometer.","authors":"Hana Stipanovic, Patrick Arth, Gerald Koinig, Nikolai Kuhn, Jakob Lederer, Dominik Blasenbauer, Anna-Maria Lipp, Alexia Tischberger-Aldrian","doi":"10.1177/00037028241307034","DOIUrl":"https://doi.org/10.1177/00037028241307034","url":null,"abstract":"<p><p>The low thickness of plastic films poses a challenge when using near-infrared (NIR) spectroscopy as it affects the spectral quality and classification. This research focuses on offering a solution to the challenge of classifying multilayer plastic film materials with a focus on polyolefin multilayer plastics. It presents the importance of spectral quality on accurate classification. The aim is to demonstrate the suitability of the handheld NIR spectrometer in classifying multilayer polyolefin films and assess the impact of various measuring backgrounds (white tile, Teflon, aluminum, copper, silver, and gold) on classification accuracy in the wavelength range of 1596-2396 nm. Metallic backgrounds have been found to enhance spectral quality and classification accuracy. The classification accuracy was consistently high, ranging from 96.55% to 100%, with aluminum and gold backgrounds yielding the best results in theoretical accuracy. In experimental classification, the accuracy reached 100% when any metallic backgrounds were used. Conversely, Teflon showed a theoretically high accuracy of 96.21% but only achieved an experimental accuracy of 72.2%. These findings suggest that using metallic backgrounds can improve the spectral quality and classification of plastics with low thickness (films) and complex material composition (multilayers).</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241307034"},"PeriodicalIF":2.2,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142891708","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":"Spectral Data Fusion From Handheld Laser-Induced Breakdown Spectroscopy (LIBS) and X-ray Fluorescence (XRF) Analyzers for Improved Detection of Cerium in a Simulated Dispersal Accident.","authors":"Janos I Braun, Paige E Anderson, Justin I Borrero Negrón, Kyle C Hartig, Ashwin P Rao","doi":"10.1177/00037028241298305","DOIUrl":"https://doi.org/10.1177/00037028241298305","url":null,"abstract":"<p><p>This work implements a mid-level data fusion methodology on spectral data from handheld X-ray fluorescence and laser-induced breakdown spectroscopy analyzers to quantify plutonium surrogate (CeO<math><msub><mrow></mrow><mn>2</mn></msub></math>) contamination in soil samples for the first time. Spectral data from each analyzer were used independently to train supervised machine learning regressions to predict Ce concentration. Fused features from both data sets were then used to train the same models, comparing prediction performance by evaluating model precision and sensitivity. Fusing principal component scores from the two sensors yielded an order of magnitude improvement in precision and sensitivity of predictions made with an artificial neural network, compared to predictions made by models trained on independent sensor data. Lastly, a boosted ensemble trained on the fused spectral features yielded an ideal predictor with root-mean-squared error on the order of 10^-6 and calculated limit of detection order 10^-5 wt<math><mi>%</mi></math>.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241298305"},"PeriodicalIF":2.2,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142891711","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":"Integrated Optics Waveguides and Mesoporous Oxides for the Monitoring of Volatile Organic Compound Traces in the Mid-Infrared.","authors":"Felix Frank, Bettina Baumgartner, Mattias Verstuyft, Nuria Teigell Beneitez, Jeroen Missinne, Dries Van Thourhout, Gunther Roelkens, Bernhard Lendl","doi":"10.1177/00037028241300554","DOIUrl":"https://doi.org/10.1177/00037028241300554","url":null,"abstract":"<p><p>Volatile organic compounds (VOCs) are an ever-growing hazard for health and environment due to their increased emissions and accumulation in the air. Quantum cascade laser-based infrared (QCL-IR) sensors hold significant promise for gas monitoring, thanks to their compact, rugged design, high laser intensity, and high molecule-specific detection capabilities within the mid-infrared spectrum's fingerprint region. In this work, tunable external cavity QCLs were complemented by an innovative germanium-on-silicon integrated optics waveguide sensing platform with integrated microlenses for efficient backside optical interfacing for the tunable laser spectrometer. The waveguide chip was coated with a mesoporous silica coating, thereby increasing the signal by adsorptive enhancement of VOCs while at the same time limiting water vapor interferences. Different least square fitting methods were explored to deconvolute the resulting spectra, showing subparts-per-million by volume (sub-ppmv) limits of detection and enrichment factors of up to 22 000 while keeping the footprint of the setup small (29 × 23 × 11 cm³). Finally, a use-case simulation for the continuous detection of VOCs in a process analytical technology environment confirmed the high potential of the technique for the monitoring of contaminants. By successfully demonstrating the use of photonic waveguides for the monitoring of VOCs, this work offers a promising avenue for the further development of fully integrated sensors on a chip.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241300554"},"PeriodicalIF":2.2,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142845702","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":"Using Polarization to Increase Contrast of Water OH Raman Scattering Relative to Fluorescence of Dissolved Organic Matter.","authors":"Callum E Twining, Paige K Williams, Whitney E Schuler, Caitlyn M English, Tammi L Richardson, Michael L Myrick","doi":"10.1177/00037028241303944","DOIUrl":"https://doi.org/10.1177/00037028241303944","url":null,"abstract":"<p><p>Environmental fluorescence measurements sometimes use water Raman scattering as an internal standard to compensate for path length, lensing effects, and turbidity. Fluorescent dissolved organic matter (FDOM) in water may interfere strongly with the measurement of this reference. However, fluorescence in fluid solution is largely unpolarized, while the OH stretching Raman band of water is always strongly polarized. Using an environmental sample from Lake Wateree in South Carolina, USA, we demonstrate that judicious use of this polarization allows for a significant level of improvement in the contrast or visibility of the water Raman band relative to FDOM.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241303944"},"PeriodicalIF":2.2,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142833789","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":"Single-Path Supercontinuum Near- to Mid-Infrared Correlation Spectroscopy of Aqueous Samples.","authors":"Doyinsola S Sonoiki, Kyei Kwarkye, Klavs M Sørensen, Søren B Engelsen, Ole Bang, Christian R Petersen","doi":"10.1177/00037028241302352","DOIUrl":"https://doi.org/10.1177/00037028241302352","url":null,"abstract":"<p><p>Combining near-infrared (NIR) and mid-infrared (MIR) spectroscopy to cover both the fundamental and overtone combination molecular vibrational resonances allows more robust analytical methods to be used, such as two-dimensional correlation spectroscopy. However, due to the strong differences in molar absorption coefficients and transparency of the optical material, it is inherently difficult to perform NIR and MIR spectroscopy on aqueous samples using a single instrument. Combining spectra from different instruments and sample presentations can result in unwanted spectral variations, which can influence the prediction models and mitigate the advantages of the combination approaches. In this work, a more consistent instrument response is achieved by combining a single supercontinuum (SC) laser spanning from 1000 to 4000 nm as the light source, with an attenuated total reflection crystal and a transmission cuvette in a single-path configuration. Using this approach, NIR-MIR correlation spectroscopy is demonstrated using a set of 22 aqueous samples with varying concentrations of ethanol, sucrose, and ʟ-proline.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028241302352"},"PeriodicalIF":2.2,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142833787","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}