Applied Spectroscopy最新文献

{"title":"Quantification of Protein Secondary Structures from Discrete Frequency Infrared Images Using Machine Learning.","authors":"Harrison Edmonds, Sudipta S Mukherjee, Brooke Holcombe, Kevin Yeh, Rohit Bhargava, Ayanjeet Ghosh","doi":"10.1177/00037028251325553","DOIUrl":"https://doi.org/10.1177/00037028251325553","url":null,"abstract":"<p><p>Discrete frequency infrared (IR) imaging is an exciting experimental technique that has shown promise in various applications in biomedical science. This technique often involves acquiring IR absorptive images at specific frequencies of interest that enable pathologically relevant chemical contrast. However, certain applications, such as tracking the spatial variations in protein secondary structure of tissue specimens, necessary for the characterization of neurodegenerative diseases, require deeper analysis of spectral data. In such cases, the conventional analytical approach involves band fitting the hyperspectral data to extract the relative populations of different structures through their fitted areas under the curve (AUC). While Gaussian spectral fitting for one spectrum is viable, expanding that to an image with millions of pixels, as often applicable for tissue specimens, becomes a computationally expensive process. Alternatives like principal component analysis (PCA) are less structurally interpretable and incompatible with sparsely sampled data. Furthermore, this detracts from the key advantages of discrete frequency imaging by necessitating the acquisition of more finely sampled spectral data that is optimal for curve fitting, resulting in significantly longer data acquisition times, larger datasets, and additional computational overhead. In this work, we demonstrate that a simple two-step regressive neural network model can be utilized to mitigate these challenges and employ discrete frequency imaging for retrieving the results from band fitting without significant loss of fidelity. Our model reduces the data acquisition time nearly six-fold by requiring only seven wavenumbers to accurately interpolate spectral information at a higher resolution and subsequently using the upscaled spectra to accurately predict the component AUCs, which is more than 3000 times faster than spectral fitting. Our approach thus drastically cuts down the data acquisition and analysis time and predicts key differences in protein structure that can be vital towards broadening potential applications of discrete frequency imaging.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251325553"},"PeriodicalIF":2.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143750868","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":"Dip or Step-Like Features in the Infrared Reflection Spectra of Heat-Treated Polyoxymethylene.","authors":"Naoto Nagai, Yuko Amaki","doi":"10.1177/00037028251328049","DOIUrl":"https://doi.org/10.1177/00037028251328049","url":null,"abstract":"<p><p>When injection-molded polyoxymethylene is heat-treated below its melting point, it shows increased polarized reflection along the injection direction, as confirmed through micro-infrared spectroscopy. A characteristic dip or step-like structure appears around 940 cm^-1. Previously, the origin of this structure was unclear. However, we have found that it can be explained by refining the calculation model to account for the relative permittivity perpendicular to the sample surface.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251328049"},"PeriodicalIF":2.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143727515","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 a Multispectral Camera and Spectrometer for Spectral Data Acquisition and Noninvasive Blood Composition Measurement.","authors":"Ling Lin, Honghui Zeng, Shuo Wang, Kang Wang, Gang Li","doi":"10.1177/00037028251327207","DOIUrl":"https://doi.org/10.1177/00037028251327207","url":null,"abstract":"<p><p>The dynamic spectroscopic method, as a noninvasive blood component measurement method, currently uses spectrometers as the main measurement instrument. However, spectrometers have limited accuracy in measuring light intensity at each wavelength, which restricts the measurement accuracy of the dynamic spectrum method. In this paper, a combination of a multispectral camera and a spectrometer is utilized for the first time to measure spectral photoplethysmography (PPG) signals. Both the high amplitude resolution and high accuracy of the multispectral camera in terms of sampling values and the advantage of the spectrometer in terms of the number of wavelengths are exploited. According to the experimental data, this method effectively improves the measurement results. In particular, when measuring for hemoglobin, the mean absolute percentage error (MAPE) decreased by 25.3% and 22.9%, respectively compared with a single spectrometer and a multispectral camera. For platelet measurements, the MAPE decreased by 28.9% and 22.8%, respectively. For total bilirubin measurements, the MAPE decreased by 14.5 and 26.3%, respectively. It demonstrates that the noninvasive blood component measurement method of a combined multispectral camera and spectrometer can effectively reduce the interference of non-target components and improve measurement accuracy.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251327207"},"PeriodicalIF":2.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143727444","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":"High-Precision and High-Resolution X-ray Fluorescence Analysis System for Chlorine Elements Based on Double-Curved Crystal Technology.","authors":"Chenyang Lu, Chong Huang, Xuefeng Wang, Qiang Li, Min Wu, Kun Wang, Zhaogui Liu","doi":"10.1177/00037028251324536","DOIUrl":"https://doi.org/10.1177/00037028251324536","url":null,"abstract":"<p><p>In X-ray fluorescence spectroscopy, specific elements, particularly neighboring elements, interfere with each other. A wavelength-dispersive optical system based on double-curved crystal (DCC) with multiple faces was designed. A Johann-type graphite curved crystal was used to focus the monochromatic excitation light, and a logarithmic spiral graphite curved crystal was used to collect the target fluorescence (Cl, 2.62  keV). The experimental results show that the wavelength dispersion device based on the DCC technology has a Cl detection limit of 0.18 part per million (ppm) when used for oil products. In the detection of a 1  ppm standard sample, the detection range of the device was 0.38  ppm, demonstrating good stability. Based on the fluorescence spectroscopy and detection results, the DCC technology could completely eliminate the influence of a high S concentration on Cl detection.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251324536"},"PeriodicalIF":2.2,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143727516","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":"NO-CO Monitoring Technique Using Ultraviolet Absorption Spectroscopy and Tunable Diode Laser Absorption Spectroscopy in High-Temperature and High-Pressure.","authors":"Wangzheng Zhou, Xiaowei Qin, Zhenzhen Wang, Yoshihiro Deguchi, Daotong Chong, Junjie Yan","doi":"10.1177/00037028251324196","DOIUrl":"https://doi.org/10.1177/00037028251324196","url":null,"abstract":"<p><p>The single parameter detection of temperature (H₂O) is no longer sufficient for the absorption combustion diagnosis. There is a huge demand for simultaneous computed tomography (CT) diagnosis of multi-parameters. This paper studied CO and NO, two representative combustion products based on tunable diode laser absorption spectroscopy (TDLAS) and ultraviolet absorption spectroscopy (UVAS). Different from the research on low detection limits, the absorbance needs to be corrected in high-temperature and high-pressure conditions due to the equipment performance of the CT system. A high-temperature and high-pressure chamber system was applied for the basic absorbance experiment. The corrected absorbance databases of 2325.2/2326.8  nm for CO, and 215/226  nm band for NO were established. The corrected absorbance databases were first compared with the HITRAN and ExoMol databases. The accuracy of the corrected databases was also analyzed by standard gas with 1D detection in the high-temperature and high-pressure chamber and two-dimensional (2D) reconstruction in a customed CT cell. The maximum CO mean relative error (MRE) of the 2D results is 2.75% while the maximum NO MRE is 4.99%. This study provides a basis for research on the CO and NO distribution in high-temperature and high-pressure combustion fields.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251324196"},"PeriodicalIF":2.2,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143656106","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":"Correlation Filters to Streamline Analysis of Congested Spectral Datasets.","authors":"Isao Noda, Yeonju Park, Young Mee Jung","doi":"10.1177/00037028251320106","DOIUrl":"https://doi.org/10.1177/00037028251320106","url":null,"abstract":"<p><p>The correlation filter (CF) technique is introduced as a versatile tool for data pretreatment to selectively attenuate interfering or overlapping signals of congested spectra. This technique leverages two-dimensional correlation spectroscopy (2D-COS) to create a filter multiplier that effectively addresses limitations inherent in traditional null-space projection (NSP) methods based on least-squares subtraction. We apply CF to the analysis of a model solution mixture system undergoing spontaneous evaporation, where volatile solvent concentrations change concurrently but at only slightly different rates. Despite the similarity of these parallel processes, CF successfully separates the overlapped dynamics of individual components by attenuating dominant signal contributions. CF also enables streamlined 2D codistribution spectroscopy (2D-CDS) analysis to determine the sequential order of component appearance. Multiple layers of CF can be applied to isolate individual component dynamics. Heterocomponent 2D correlation can then recover lost information by recombining CF-treated spectra. CF is applicable to two-trace two-dimensional (2T2D) correlation for comparative spectral analysis of a pair of spectra. CF treatment is expected to be a useful tool beyond 2D-COS applicable to many areas of spectral analyses, including the environmental and interfacial studies.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251320106"},"PeriodicalIF":2.2,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143646984","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":"Heavy Mineral Identification and Quantification Using Fourier Transform Infrared Spectroscopy.","authors":"Fares Azzam, Thomas Blaise, Jocelyn Barbarand, Hélène Cassagne, Julius Nouet","doi":"10.1177/00037028251322197","DOIUrl":"https://doi.org/10.1177/00037028251322197","url":null,"abstract":"<p><p>We evaluated the application of Fourier transform infrared (FT-IR) microspectroscopy in the mid-IR region (1500-550 cm^-1) in reflectance mode as a semi-automated tool to quantify common heavy minerals (HM) found in natural sediments and sedimentary rocks. An in-house database of IR spectra for the main HM was acquired. Then, automated HM identification using FT-IR spectroscopy was tested on synthetic mixtures with known HM proportions. HM fractionation during sampling and mounting in epoxy is evaluated by testing several sample preparations techniques. Overall, HM are properly determined using FT-IR microspectroscopy. Most of the HM are found in proportions comparable to those documented in the synthetic mixtures. Main drawbacks to this method include: (i) the mid-IR region does not give access to the absorption bands of some HM, such as fluorite, pyrite, and cassiterite, compared to other methods such as Raman microspectroscopy, (ii) the failure to discriminate titanium dioxide (TiO₂) polymorphs, and (iii) large spectral variations in some mineral groups such as amphiboles. Beyond these limitations, mid-FT-IR microspectroscopy in reflectance mode can be used to accurately determine HM proportions and could be simpler, faster, and/or cheaper when compared to other methods such as optical microscopy or scanning electron microscopy.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251322197"},"PeriodicalIF":2.2,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143646989","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":"High-Purity Strontium Carbonate Shows the Narrowest Peak Width of Raman Scattered Light.","authors":"Nobuyasu Itoh","doi":"10.1177/00037028251318757","DOIUrl":"https://doi.org/10.1177/00037028251318757","url":null,"abstract":"<p><p>Raman microscopes are widely used in various fields and their spectral resolutions differ greatly depending on the system and optical components. Thus, it is important to evaluate the spectral resolution of Raman systems under measurement conditions. Although calcite is a crystal with a trigonal structure and its narrow peak at ∼1086 cm^-1 has been used to evaluate the spectral resolution of Raman spectrometers, the peak width of calcite itself (∼1.3 cm^-1 at full width half-maximum [FWHM]) is not negligible under high spectral resolution conditions. Because the calcite peak at ∼1086 cm^-1 originates from symmetric stretching, which is a common vibration mode for carbonate salts, we examined strontium carbonate (SrCO₃), barium carbonate (BaCO₃), and lead carbonate (PbCO₃) reagents to find a material having a narrower peak width than calcite. SrCO₃, BaCO₃, and PbCO₃ peaks originating from symmetric stretching were observed at 1072, 1059, and 1054 cm^-1, respectively, and their peak widths at FWHM (0.67, 0.92, and 1.09 cm^-1, respectively) were narrower than that of calcite (1.36 cm^-1). The narrow peak width of SrCO₃ was strongly dependent on its purity, probably due to its high structural regularity, and the change in the peak width (FWHM) was only 0.12 cm^-1 between 5 °C and 45 °C. Thus, we concluded that the high-purity SrCO₃ peak at 1072 cm^-1 was the narrowest peak of Raman scattering light under ambient conditions and is suitable for evaluating high spectral resolution for Raman spectrometers.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251318757"},"PeriodicalIF":2.2,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143646992","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":"Prominent Composition-Dependent Dynamics Decoupling in the Choline Chloride-Glycerol Deep Eutectic Solvent System.","authors":"Allison Stettler, Piyuni Ishtaweera, Gary A Baker, Gary J Blanchard","doi":"10.1177/00037028251326101","DOIUrl":"https://doi.org/10.1177/00037028251326101","url":null,"abstract":"<p><p>Deep eutectic solvents (DESs) exhibit dynamic heterogeneity, where the intricate and dynamic hydrogen bonding within the DES mediates dynamic spatial variation in the DES local environment. The Type III DES composed of choline chloride and glycerol (ChCl:Gly) exhibits this effect prominently, and we report on the observed local organization and its dependence on system composition using the time-resolved reorientation dynamics of three illustrative chromophores of different polarities: perylene (neutral, nonpolar), oxazine 725 (cation, polar) and rose bengal (dianion, polar). Our findings demonstrate that the environments sensed by all three chromophores are markedly different than that predicted by the bulk viscosity of the DES, and that these local environments exhibit remarkably little change as the mole ratio of the DES constituents is varied. Taken collectively, these data provide clear evidence of short-range organization that bears very little resemblance to the longer-range structural organization that determines DES bulk properties.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251326101"},"PeriodicalIF":2.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143623336","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 Mapping of Polymer Film Thickness Using Near-Infrared Hyperspectral Imaging.","authors":"Xiaoyun Chen, Jin Wang, Christopher Thurber, Matthew Benedict, Kurt Olson, Eric Marchbanks, Hyunwoo Kim, Michael Bishop","doi":"10.1177/00037028251323634","DOIUrl":"https://doi.org/10.1177/00037028251323634","url":null,"abstract":"<p><p>A new method based on near-infrared (NIR) hyperspectral imaging (HSI) has been developed for online polymer film thickness mapping. Traditional online methods, including X-ray, capacitance, and physical gauging (micrometers), can only determine film thickness for a point with each measurement. The NIR-HIS method allows the determination of film thickness for a line based on each image, thus enabling true real-time two-dimensional (2D) mapping of film thickness as the film translates in front of the instrument. A Specim NIR camera, 1000-2500 nm, 384 (spatial) × 288 (spatial) pixels, was used in this study for various low-density polyethylene (LDPE), and high-density polyethylene (HDPE) films. Sample thickness between μm to mm can be mapped based on the myriad NIR absorbance bands with various molar absorptivity. The 2310 nm NIR peak was found to be the most effective feature for determining film thickness over the range of polyethylene film studied in this project: 10∼100 μm. A good correlation was found between the 2310 nm absorbance and the incumbent X-ray thickness scanner results. Interference fringes were found to be a potential source of error for quantitative analysis of thin films, and a classical least squares (CLS) analysis was found to be effective in removing fringes. This method was implemented to map out film thickness in real-time in an industrial blown film process.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251323634"},"PeriodicalIF":2.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143623337","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}