Applied Spectroscopy最新文献

{"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":"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":"1078-1090"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","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":"Continuous Monitoring of Sulfur Dioxide Removal Using K-Band Molecular Rotational Resonance Spectroscopy.","authors":"Sai Eswar Jasti, Md Abrar Jamil, Chandru P Chandrasekaran, Suying Wei, Sylvestre Twagirayezu","doi":"10.1177/00037028251317215","DOIUrl":"10.1177/00037028251317215","url":null,"abstract":"<p><p>Sulfur dioxide (SO₂), an air pollutant, poses significant threats to both public health and the environment. It is one of the six air pollutants regulated by the U.S. Environmental Protection Agency (EPA) under the Clean Air Act. In efforts to determine the application of molecular rotational resonance (MRR) spectroscopy for monitoring SO₂ and its removal from point sources, a K-band MRR technique was evaluated. This method was applied to measure the products of heated mixtures of SO₂ and oxygen (O₂) in the presence of ammonium metavanadate (NH₄VO₃) as a catalyst. The observed MRR spectrum revealed the presence of SO₂, water vapor (H₂O), and ammonia (NH₃) due to the sensitivity of MRR to only polar species. SO₂ removal was further confirmed by the disappearance of SO₂ as NH₃ formed. The work presented here analyzed the measurements of SO₂ and validated K-band MRR for monitoring SO₂ removal. It was observed that the K-band MRR maintains its linearity and other polar species in the mixture did not interfere with MRR signature of SO₂. The limit of detection, better than 1%, was determined by evaluating targeted K-band MRR signal response of SO₂ removal obtained at varying partial pressures of SO₂ in the mixture and using the MRR signal of pure SO₂ at 3 mTorr as a reference (100%). Additionally, the results showed that the accuracy and precision of K-band MRR for measuring SO₂ partial pressure were satisfactory.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"1155-1163"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381481","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":"Advertising and Front Matter.","authors":"","doi":"10.1177/00037028251355335","DOIUrl":"https://doi.org/10.1177/00037028251355335","url":null,"abstract":"","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":"79 7","pages":"1031-1034"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558902","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":"<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":"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":"1120-1128"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","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":"Principal Component Analysis and Near-Infrared Spectroscopy as Noninvasive Blood Glucose Assay Methods.","authors":"Hadi Barati, Arian Mousavi Madani, Sorena Shadzinavaz, Mehdi Fardmanesh","doi":"10.1177/00037028241300535","DOIUrl":"10.1177/00037028241300535","url":null,"abstract":"<p><p>In this paper, a new model is presented for estimation of the blood glucose level from the measured near-infrared absorbance. The model has been developed in such a way that the regression coefficients of this linear relation have been approximated by considering only the molar absorptivity of the glucose and the obtained coefficients have been utilized to estimate the blood glucose levels from the measured absorbances. The estimation of the blood glucose concentrations by this blind approach exhibited an acceptable accuracy in comparison to the more accurate principal components regression method. The blood sample absorbances have been measured using a Fourier transform infrared device while the blood glucose levels have been determined by a commercial finger-prick glucometer device.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"1047-1055"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142794314","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 Label-Free Raman Spectroscopy Integrated with Microfluidic Chips to Probe Ferroptosis Networks in Cells.","authors":"Muhammad Muhammad, Chang-Sheng Shao, Raziq Nawaz, Amil Aligayev, Muhammad Hassan, Mona Alrasheed Bashir, Jamshed Iqbal, Jie Zhan, Qing Huang","doi":"10.1177/00037028241292087","DOIUrl":"10.1177/00037028241292087","url":null,"abstract":"<p><p>Ferroptosis, a regulated form of cell death driven by oxidative stress and lipid peroxidation, has emerged as a pivotal research focus with implications across various cellular contexts. In this study, we employed a multifaceted approach, integrating label-free Raman spectroscopy and microfluidics to study the mechanisms underpinning ferroptosis. Our investigations included the ferroptosis initiation based on the changes in the lipid Raman band at 1436 cm^-1 under different cellular states, the generation of reactive oxygen species (ROS), lipid peroxidation, DNA damage/repair, and mitochondrial dysfunction. Importantly, our work highlighted the dynamic role of vital cellular components, such as nicotinamide adenine dinucleotide phosphate hydrogen (NADPH), ferredoxin clusters, and other key factors such as glutathione peroxidase 4 and nuclear factor erythroid 2, which collectively influenced cellular responses to redox imbalance and oxidative stress. Quantum mechanical (QM) and molecular docking simulations (MD) provided further evidence of interactions between the ferredoxin (containing 4Fe-4S clusters), NADPH, and ROS, which led to the production of reactive Fe species in the cells. As such, our approach not only offered a real-time, multidimensional perspective on ferroptosis but also provided valuable methods and insights for therapeutic interventions in diverse biomedical contexts.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"1035-1046"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142613927","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":"Classification of Waxy Maize Kernels Using Single Kernel Near-Infrared Reflectance Spectroscopy.","authors":"Shelly Kinney, Tae-Chun Park, Hannah Clubb, Paul Armstrong, Thomas Lübberstedt, M Paul Scott","doi":"10.1177/00037028251349556","DOIUrl":"https://doi.org/10.1177/00037028251349556","url":null,"abstract":"<p><p>The waxy gene of maize is a high value breeding target, but it is time consuming to separate waxy and wild-type kernels. A common method involves staining the endosperm with iodine. Near-infrared reflectance (NIR) spectroscopy has been used in several species including maize with success. A custom-built single kernel NIR spectroscopy instrument was used to scan 2880 individual kernels from 60 samples with a diversity of pedigrees, with both waxy, wild type, and heterozygous kernels represented. Chemical analysis was performed to classify the kernels with the waxy or wild type phenotypes. Linear discriminant analysis (LDA) was conducted to develop a prediction equation for single kernel NIR spectroscopy. The discriminant results showed that there was an 88% accuracy in predicting waxy kernels as waxy, and a 96% accuracy in predicting wild type kernels as wild type. A receiver operating characteristic (ROC) curve was determined to allow threshold adjustment to meet desired true positive or false negative rates. Thus, the prediction equation can be used in breeding programs to select for waxy kernels in an efficient and effective manner using a single kernel NIR instrument. This approach will benefit breeders of waxy corn by providing a rapid, automated non-destructive method for identification of waxy kernels in segregating breeding populations.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251349556"},"PeriodicalIF":2.2,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144526203","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":"Surface-Bulk Correlation Spectroscopy for the Characterization of Ternary Adsorption.","authors":"Mahsa Torkamanasadi, Dennis K Hore","doi":"10.1177/00037028251350675","DOIUrl":"https://doi.org/10.1177/00037028251350675","url":null,"abstract":"<p><p>A method is proposed whereby the range of equilibrium constants that describe how a ternary mixture of molecules is adsorbed onto a solid substrate may be obtained. This information may then be related to the surface preference of a particular species. The technique utilizes infrared and/or Raman spectra of the bulk phase, together with sum frequency generation spectra of the surface in a heterospectral two-dimensional correlation analysis. The method consists of a series of up to three experiments in which the bulk concentrations are varied, followed by a set of rules for interpreting the resulting correlation maps to identify adsorption sequences and surface preference. A scheme is provided to direct the design of the experiments and analyses for such multi-component mixtures.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251350675"},"PeriodicalIF":2.2,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144526204","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 LEGO Blocks for the Evaluation of Fluorescence Avoidance and Mitigation in Handheld Raman Spectrometers.","authors":"Richard A Crocombe, Pauline E Leary, Brooke W Kammrath, Thomas J Tague, William D P Costa, Michael D Hargreaves","doi":"10.1177/00037028251348481","DOIUrl":"https://doi.org/10.1177/00037028251348481","url":null,"abstract":"<p><p>In a previous paper, we proposed the use of a set of colored LEGO blocks as \"standard\" samples for the evaluation of fluorescence avoidance and mitigation schemes in Raman spectroscopy, as well as for use to evaluate the instruments' performance on dark samples. The purpose of this paper is to establish that this set of LEGO blocks does represent a good test case for fluorescence avoidance and mitigation when using handheld Raman spectrometers, and for the ability to record Raman spectra from dark samples. The performance of ten different instruments, operating using different exciting lines (785, 830/852, and 1064 nm), and different data processing schemes, are compared. The combination of a series of colored blocks (white, yellow, red, and blue), and successively darker tone blocks (white, gray, and black) do challenge these instruments, and shed light on the ways that their manufacturers have optimized these instruments in specific areas and for different purposes.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251348481"},"PeriodicalIF":2.2,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144526205","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 ²⁴¹Am Radioisotope-Excited Spectrometer for K-Line X-ray Fluorescence (XRF) Analysis of Rare Earth Elements.","authors":"Sanber Vizcaya, Manuel Gutierrez, Eduardo D Greaves","doi":"10.1177/00037028251348483","DOIUrl":"https://doi.org/10.1177/00037028251348483","url":null,"abstract":"<p><p>We describe a radioisotope-excited energy dispersive X-ray fluorescence spectrometric facility for the elemental analysis of minerals containing the rare earth elements (REEs) by the use of the K-line X-rays. Two ²⁴¹Am sources are used in purpose-designed holders that fit a high-resolution solid-state germanium detector. The system is capable of exciting all the light actinides up to element 69, Tm. The analysis through the well-separated K-lines allows an easy identification of lanthanide elements with advantages over traditional L-line detection particularly in mineral samples with high Fe concentration, enabling the recognition of most lanthanide elements at values close to 10 ppm. We report the achieved elemental sensitivity obtained with a set of pure element standards and spectra of mineral concentrates derived from a REEcontaining Venezuelan Laterite.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251348483"},"PeriodicalIF":2.2,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144504679","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}