Applied Spectroscopy最新文献

{"title":"Spectroscopic Investigation of the Interaction of Silicate Ions with Lead Carbonates Under Drinking Water Conditions.","authors":"Hailey Holmes, José E Herrera","doi":"10.1177/00037028241291072","DOIUrl":"10.1177/00037028241291072","url":null,"abstract":"<p><p>The presence of lead has been identified as a critical health risk in drinking water systems serviced by Pb-bearing plumbing. Among several corrosion control strategies, the use of sodium silicates has attracted interest due to the advantages it offers compared to other approaches, such as phosphate dosage. However, the interaction of silicate ions with lead corrosion scales and other ubiquitous dissolved species such as Al ions in drinking water is not well understood. In this work, surface and bulk spectroscopic analysis of the solid scale is combined with quantitative analysis of the aqueous phase. A detailed spectroscopic probing of the transformations taking place on the solid phase enables us to develop a mechanistic framework for reports published in the last four years in the open literature, suggesting that silicates may not be an adequate corrosion control option in drinking water systems rich in solid lead carbonates. The spectroscopic data obtained demonstrate that in the presence of chlorine residual, silicates inhibit Pb(II) carbonates from oxidizing into less soluble Pb(IV) oxides thus, negatively impacting water quality. Furthermore, aluminum ions interact with silicates resulting in the formation of solid allophane phase over the lead scale surface, extending into the bulk. However, the formation of this new solid allophane phase does not protect against lead dissolution.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"955-966"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12152292/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142602889","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":"Non-Destructive Analytical Study of Raman Spectra Variations and Mechanisms of Calcite and Aragonite in Modern and Fossilized Oysters.","authors":"Yaxuan Han, Yukihiro Ozaki, Motohiro Tsuboi","doi":"10.1177/00037028241281386","DOIUrl":"10.1177/00037028241281386","url":null,"abstract":"<p><p>Oyster fossils are some of the most common bivalve mollusk fossils found all over the world, they are different from other fossils because the oyster is still alive in the present day, and the body structure of modern oyster is almost the same as that of ancient one. Therefore, we designed a control experiment comparing the Raman spectra of minerals from both modern oysters and fossil oysters to explore the mechanism of oyster's fossilization process, which is considered to be helpful for investigating biological evolution or paleoenvironment. The oyster fossil sample was found in Nagi-Cho, Okayama Prefecture, Japan. We focused on the variations of band position and full width half-maximum of ν₁ Raman band (symmetric stretching mode) of calcite (CaCO₃) from modern and fossil oysters and the mineral conversion between calcite and aragonite (CaCO₃) around the adductor muscle inside the oyster. Compared to modern oysters, the ν1 band at around 1086 cm^-1 of calcite from oyster fossils shifted to a high wavenumber region, and the possible reason for this phenomenon is considered an elemental substitution between Ca²⁺ and Mg²⁺. As for aragonite around adductor muscle in fossil oysters, it has been found by Raman spectra that most of the aragonite has been converted into calcite because calcite has a relatively more stable structure.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"895-903"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142456781","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":"Combining Infrared Refraction and Attenuated Total Reflection Spectroscopy.","authors":"Thomas G Mayerhöfer, William D P Costa, Jürgen Popp","doi":"10.1177/00037028241283050","DOIUrl":"10.1177/00037028241283050","url":null,"abstract":"<p><p>We have specified and obtained a ZnSe prism with an unconventional face angle cut to 30°. This prism, with internal incidence angles ranging from 30° to 48°, allows users to record internal reflection spectra below the critical angle and attenuated total reflection (ATR) spectra above the critical angle without the need to change optics or move or replace the sample. We demonstrate its capabilities using 102 spectra of benzyl benzoate taken with <i>s</i>- and <i>p</i>-polarization at different angles of incidence. The subcritical spectra were analyzed to obtain <i>n</i>_∞, a key parameter for correcting the ATR spectra. These corrected spectra were subsequently used to determine the complex refractive index for all ATR measurements. The averaged complex refractive index function shows excellent agreement with that obtained through ATR spectroscopic ellipsometry.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"1018-1027"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379975","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":"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":"933-941"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","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}

{"title":"Spectral Background Calibration of Scanning Habitable Environments with Raman and Luminescence for Organics and Chemicals (SHERLOC) Spectrometer Onboard the <i>Perseverance</i> Rover Enables Identification of a Ubiquitous Martian Spectral Component.","authors":"Ryan S Jakubek, Andrea Corpolongo, Rohit Bhartia, Richard V Morris, Kyle Uckert, Sanford A Asher, Aaron S Burton, Marc D Fries, Kevin Hand, William F Hug, Carina Lee, Francis M McCubbin, Eva L Scheller, Sunanda Sharma, Sandra Siljeström, Andrew Steele","doi":"10.1177/00037028241280081","DOIUrl":"10.1177/00037028241280081","url":null,"abstract":"<p><p>The <i>Perseverance</i> rover landed at Jezero Crater, Mars, on 18 February 2021, with a payload of scientific instruments to examine Mars' past habitability, look for signs of past life, and process samples for future return to Earth. The instrument payload includes the Scanning Habitable Environments with Raman and Luminescence for Organics and Chemicals (SHERLOC) deep ultraviolet Raman and fluorescence imaging spectrometer designed to detect, characterize, and map the presence of organics and minerals on the Martian surface. Operation and engineering constraints sometimes result in the acquisition of spectra with features near the detection limit. It is therefore important to separate instrumental (background) spectral components and spectral components inherent to Martian surface materials. For SHERLOC, the instrumental background is assessed by collecting spectra in the stowed-arm configuration where the instrument is pointed at the Martian nighttime sky with no surface sample present in its optical path. These measurements reveal weak Raman and fluorescence background spectral signatures as well as charged-coupled device pixels prone to erroneous intensity spikes separate from cosmic rays. We quantitatively describe these features and provide a subtraction procedure to remove the spectral background from surface spectra. By identifying and accounting for the SHERLOC Raman background features within the median Raman spectra of Martian target scans, we find that the undefined silicate spectral feature interpreted to be either amorphous silicate or plagioclase feldspar is ubiquitously found in every Mars target Raman scan collected through Sol 751.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"904-918"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142364203","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":"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":"967-985"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","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":"Theoretical and Practical Considerations of Spatially Offset Raman Spectroscopy (SORS) and Micro-SORS.","authors":"Alberto Lux, Claudia Conti, Alessandra Botteon, Sara Mosca, Pavel Matousek","doi":"10.1177/00037028241270263","DOIUrl":"10.1177/00037028241270263","url":null,"abstract":"<p><p>Spatially offset Raman spectroscopy (SORS) is typically used to non-invasively investigate stratified samples that possess features on a millimeter scale, whereas micro-SORS usually deals with micrometer-thick layered samples. However, there are many instances where these boundaries are intertwined, sometimes indicating the possibility of using both techniques as well as circumstances that present mutual exclusion to their applicability. The aim of this study is to establish an application protocol that provides better insight into their suitability for deployment in various scenarios. The differences and similarities between the two approaches are investigated highlighting their strengths and limitations considering both theoretical and practical aspects. Diverse available parameters entail prospects and restrictions of both techniques and give rise to specific instrumental effects, namely, the overlap between the collection and excitation areas, the percentage of collected area for a given spatial offset, and the accuracy in the definition of the spatial offset (spread effect). These aspects are studied and exemplified on mockup samples relevant to the field of cultural heritage. The samples are characterized by high compositional complexity comprising features ranging from micrometer to millimeter scales. The conclusions reached are also relevant to other scientific areas such as biomedical, forensic, or energy harvest.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"919-932"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141878261","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":"Triplet Network for One-Shot Raman Spectrum Recognition.","authors":"Bo Wang, Pu Zhang, Wei Zhao, Wenzhen Ren, Xiangping Zhu, Ying Jiao, Qi Liao, Zhen Yao","doi":"10.1177/00037028241297180","DOIUrl":"10.1177/00037028241297180","url":null,"abstract":"<p><p>Raman spectroscopy is widely used for material detection due to its specificity, but its application to spectral recognition often faces limitations due to insufficient training data, unlike fields such as image recognition. Traditional machine learning or basic neural networks are commonly used, but they have limited ability to achieve high precision. We have proposed a novel approach that combines the Triplet network (TN) and K-nearest neighbor (KNN) techniques to address this issue. TN maps the Raman spectral sequences to a 128-dimensional Euclidean space to extract features, enabling the features in the new space to more accurately represent the similarities or differences between spectra, and then utilizes the KNN algorithm to perform classification tasks in this feature space. Our method exhibits superior performance in recognizing unknown Raman spectra with minimal training samples per class. We employed a handheld Raman spectrometer with an excitation wavelength of 785 nm to collect the Raman spectra of 36 samples, including 28 safe materials and eight hazardous materials. Using only one spectrum as a support set for each category, the hazardous samples were successfully distinguished from the safe samples with an accuracy of 99.6%. Additionally, our model offers adaptability without requiring exhaustive retraining when adding new prediction classes. In situations with high background fluorescence, the TN performs better in measuring the distance between spectra of the same class than traditional distance measurement methods.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"997-1007"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142799265","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":"10.1177/00037028251349587","DOIUrl":"https://doi.org/10.1177/00037028251349587","url":null,"abstract":"","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":"79 6","pages":"879-882"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144257270","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":"Errata: Azimuth Angle Dependence of Polarized Infrared Spectra of Injection-Molded Polyoxymethylene.","authors":"","doi":"10.1177/00037028251340939","DOIUrl":"10.1177/00037028251340939","url":null,"abstract":"","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"1028-1030"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144109591","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}