Applied Spectroscopy最新文献

In-Line Raman Spectroscopy for Polymorph Monitoring During Continuous Crystallization. 连续结晶过程中多晶监测的在线拉曼光谱。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-18 DOI: 10.1177/00037028251344294

Sreya Sarkar, Andreas Stumpf, Zhenqi Shi, Dawen Kou

{"title":"In-Line Raman Spectroscopy for Polymorph Monitoring During Continuous Crystallization.","authors":"Sreya Sarkar, Andreas Stumpf, Zhenqi Shi, Dawen Kou","doi":"10.1177/00037028251344294","DOIUrl":"https://doi.org/10.1177/00037028251344294","url":null,"abstract":"In-line monitoring of continuous crystallization processes can provide real-time information about the polymorph composition, potentially providing a superior understanding and control of the crystallization kinetics throughout the process. Here, we present a case study using in-line Raman spectroscopy as a process analytical technology (PAT) tool to enable fast, in-situ, non-destructive, and quantitative measurement of complex polymorphic transitions during flow-induced continuous crystallization of a model compound, which has two main polymorphs only showing subtle differences in the fingerprint regions of their Raman spectra. Second derivative Raman spectra were used for qualitative monitoring of polymorph changes, and a Gaussian curve fitting method was developed and utilized for quantitative determinations of polymorph compositions in continuous crystallizations under an array of process conditions. This study illustrates the complex and dynamic nature of polymorph transitions during continuous crystallization under various process conditions as well as the ability of in-line Raman spectroscopy to monitor the process qualitatively and quantitatively in order to have greater understanding of the process design space and to avoid conditions that lead to undesired polymorphs in the crystallization process.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251344294"},"PeriodicalIF":2.2,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144315835","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}

引用次数: 0

Deadliest Animals with the Thinnest Wings: Near-Infrared Properties of Tropical Mosquitoes. 最致命的动物与最薄的翅膀：热带蚊子的近红外特性。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-12 DOI: 10.1177/00037028251341317

Meng Li, Hampus Månefjord, Julio Hernandez, Lauro Müller, Christian Brackmann, Aboma Merdasa, Carsten Kirkeby, Mengistu Dawit Bulo, Rickard Ignell, Mikkel Brydegaard

{"title":"Deadliest Animals with the Thinnest Wings: Near-Infrared Properties of Tropical Mosquitoes.","authors":"Meng Li, Hampus Månefjord, Julio Hernandez, Lauro Müller, Christian Brackmann, Aboma Merdasa, Carsten Kirkeby, Mengistu Dawit Bulo, Rickard Ignell, Mikkel Brydegaard","doi":"10.1177/00037028251341317","DOIUrl":"https://doi.org/10.1177/00037028251341317","url":null,"abstract":"Tropical mosquitoes transmit diseases like malaria, yellow fever, and Zika. Classifying mosquitoes by species, sex, age, and gravidity offers vital insights for assessing transmission risk and effective mitigations. Photonic monitoring for mosquito classification can be used in distributed sensors or lidars on longer ranges. However, a reflectance model and its parameters are lacking in the current literature. This study investigates mosquitoes of different species, sexes, age groups, and gravidity states, and reports metric pathlengths of wing chitin, body melanin, and water. We use hyperspectral push-broom imaging and laser multiplexing with a rotation stage to measure near-infrared spectra from different angles and develop simple models for spectral reflectance, including wing thickness and equivalent absorption path lengths for melanin and water. We demonstrate wing thickness of 174 (±1) nm - the thinnest wings reported to our knowledge. Water and melanin pathlengths are determined with ∼10 µm precision, and spectral models achieve adjusted R² values exceeding 95%. While mosquito aspect angle impacts the optical cross-section, it alters shortwave infrared spectra minimally (∼2%). These results demonstrate the potential for remote retrieval of micro- and nanoscopic mosquito features using spectral sensors and lidars irrespective of insect body orientation. Improved specificity of vector monitoring can be foreseen.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251341317"},"PeriodicalIF":2.2,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144274105","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}

引用次数: 0

Multi-Reflectance-Spectroscopy, Part II: Optical Sensor for In-Line Monitoring of Fat and Protein in Milk-Based Products. 多反射光谱学，第二部分：乳基产品中脂肪和蛋白质在线监测的光学传感器。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-04 DOI: 10.1177/00037028251338316

Sebastian Boldt, Gert Sinn, Klaus-Henrik Mittenzwey, Ouwen Zhai, Henry Mittenzwey, Dietmar Lerche, Marco Gleiß, Hermann Nirschl

{"title":"Multi-Reflectance-Spectroscopy, Part II: Optical Sensor for In-Line Monitoring of Fat and Protein in Milk-Based Products.","authors":"Sebastian Boldt, Gert Sinn, Klaus-Henrik Mittenzwey, Ouwen Zhai, Henry Mittenzwey, Dietmar Lerche, Marco Gleiß, Hermann Nirschl","doi":"10.1177/00037028251338316","DOIUrl":"https://doi.org/10.1177/00037028251338316","url":null,"abstract":"This study presents an optical sensor system utilizing multi-reflectance spectroscopy (MRS), specifically designed for in-line applications to enable the real-time determination of fat and protein content in milk products, simultaneously. This method employs multiple light wavelengths and various illumination-detection geometries. A field study was conducted in a milk mixing plant, where measurements were obtained from milk products with varying fat and protein concentrations, with a particular focus on recombined milk samples and a brief comparison to conventional milk products. In a first step the experimental data are compared with simulation data obtained from an analytical MRS formula. The fundamental spectroscopic characteristics, particularly the dependence of reflectance values on fat concentrations, as well as the relationship between wavelength and reflectance, remained consistent. However, some experimental bias was observed in the absolute values when comparing the analytical and experimental results. Secondly, to get reflectance models multi-linear regressions (MLR) were carried out based on the experimental and analytical data as well fat and protein content obtained from traditional wet chemical methods. To estimate the model accuracy the root mean square error (RMSE) has been used yielding around 0.1 wt% for fat and protein. A validation procedure using recombined milk results in approximately 0.1 wt% for fat and around 0.2 wt% for protein. Finally, it is shown that the process sample temperature has only a small influence on the reflectance. In contrast the homogenization pressure significantly influences the reflectance and should be considered to ensure accurate monitoring.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251338316"},"PeriodicalIF":2.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144214770","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}

引用次数: 0

Optical and Dielectrical Properties of Opal Water Content Determination Using Terahertz Time-Domain Spectroscopy. 太赫兹时域光谱法测定蛋白石含水量的光学和介电性质。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-01 Epub Date: 2024-12-26 DOI: 10.1177/00037028241306456

ChuTong Gao, Kexin Pan, ZhiYuan Zheng, Ren Huang, Tong Zhang, Lixian Hao, MingRui Zhang, Qiming Qiu, Shanshan Li, HaoChong Huang, Kunfeng Qiu

引用次数: 0

Spectroscopic Investigation of the Interaction of Silicate Ions with Lead Carbonates Under Drinking Water Conditions. 饮用水条件下硅酸根离子与碳酸铅相互作用的光谱研究

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-01 Epub Date: 2024-11-08 DOI: 10.1177/00037028241291072

Hailey Holmes, José E Herrera

{"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":"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.","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}

引用次数: 0

Redefining Spectral Data Analysis with Immersive Analytics: Exploring Domain-Shifted Model Spaces for Optimal Model Selection. 用沉浸式分析重新定义频谱数据分析：探索领域偏移模型空间，优化模型选择。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-01 Epub Date: 2024-09-28 DOI: 10.1177/00037028241280669

Jordan M J Peper, John H Kalivas

{"title":"Redefining Spectral Data Analysis with Immersive Analytics: Exploring Domain-Shifted Model Spaces for Optimal Model Selection.","authors":"Jordan M J Peper, John H Kalivas","doi":"10.1177/00037028241280669","DOIUrl":"10.1177/00037028241280669","url":null,"abstract":"Modern developments in autonomous chemometric machine learning technology strive to relinquish the need for human intervention. However, such algorithms developed and used in chemometric multivariate calibration and classification applications exclude crucial expert insight when difficult and safety-critical analysis situations arise, e.g., spectral-based medical decisions such as noninvasively determining if a biopsy is cancerous. The prediction accuracy and interpolation capabilities of autonomous methods for new samples depend on the quality and scope of their training (calibration) data. Specifically, analysis patterns within target data not captured by the training data will produce undesirable outcomes. Alternatively, using an immersive analytic approach allows insertion of human expert judgment at key machine learning algorithm junctures forming a sensemaking process performed in cooperation with a computer. The capacity of immersive virtual reality (IVR) environments to render human comprehensible three-dimensional space simulating real-world encounters, suggests its suitability as a hybrid immersive human-computer interface for data analysis tasks. Using IVR maximizes human senses to capitalize on our instinctual perception of the physical environment, thereby leveraging our innate ability to recognize patterns and visualize thresholds crucial to reducing erroneous outcomes. In this first use of IVR as an immersive analytic tool for spectral data, we examine an integrated IVR real-time model selection algorithm for a recent model updating method that adapts a model from the original calibration domain to predict samples from shifted target domains. Using near-infrared data, analyte prediction errors from IVR-selected models are reduced compared to errors using an established autonomous model selection approach. Results demonstrate the viability of IVR as a human data analysis interface for spectral data analysis including classification problems.","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"942-954"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142340056","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}

引用次数: 0

Non-Destructive Analytical Study of Raman Spectra Variations and Mechanisms of Calcite and Aragonite in Modern and Fossilized Oysters. 现代和化石牡蛎中方解石和文石的拉曼光谱变化及机理的非破坏性分析研究

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-01 Epub Date: 2024-10-15 DOI: 10.1177/00037028241281386

Yaxuan Han, Yukihiro Ozaki, Motohiro Tsuboi

{"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":"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.","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}

引用次数: 0

Combining Infrared Refraction and Attenuated Total Reflection Spectroscopy. 结合红外折射和衰减全反射光谱学。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-01 Epub Date: 2024-10-07 DOI: 10.1177/00037028241283050

Thomas G Mayerhöfer, William D P Costa, Jürgen Popp

引用次数: 0

Single-Path Supercontinuum Near- to Mid-Infrared Correlation Spectroscopy of Aqueous Samples. 水溶液样品的单路超连续近中红外相关光谱。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-01 Epub Date: 2024-12-16 DOI: 10.1177/00037028241302352

Doyinsola S Sonoiki, Kyei Kwarkye, Klavs M Sørensen, Søren B Engelsen, Ole Bang, Christian R Petersen

{"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":"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.","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}

引用次数: 0

Spectral Background Calibration of Scanning Habitable Environments with Raman and Luminescence for Organics and Chemicals (SHERLOC) Spectrometer Onboard the Perseverance Rover Enables Identification of a Ubiquitous Martian Spectral Component. 毅力号漫游者上的有机物和化学物质拉曼及发光扫描宜居环境（SHERLOC）光谱仪的光谱背景校准，确定了一种普遍存在的火星光谱成分。

IF 2.2 3区化学

Applied Spectroscopy Pub Date : 2025-06-01 Epub Date: 2024-10-03 DOI: 10.1177/00037028241280081

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

{"title":"Spectral Background Calibration of Scanning Habitable Environments with Raman and Luminescence for Organics and Chemicals (SHERLOC) Spectrometer Onboard the Perseverance 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":"The Perseverance 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.","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}

引用次数: 0