140,602 results on '"Infrared"'
Search Results
302. Dried grape pomace with lactic acid bacteria as a potential source for probiotic and antidiabetic value-added powders
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Larisa Anghel, Adelina Ștefania Milea, Oana Emilia Constantin, Vasilica Barbu, Carmen Chițescu, Elena Enachi, Gabriela Râpeanu, Gabriel – Dănuț Mocanu, and Nicoleta Stănciuc
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Red grape pomace ,Drying kinetics ,Convective ,Infrared ,Lactic acid bacteria ,Antidiabetic potential ,Nutrition. Foods and food supply ,TX341-641 ,Food processing and manufacture ,TP368-456 - Abstract
Two drying methods (convective (CD) and infrared (IR)) on grape pomace with probiotics were analysed, based on kinetic models and survival rate. The moisture ratio decreases linearly with drying time. The IR drying time reduced up to 14.3% at 50 °C. The Page model allowed to calculate the drying constant (0.188–0.404 s−1), whereas the effective moisture diffusivity ranged from 6.64 × 10−9 to 9.38 × 10−9 m2/s for CD and from 8.83 × 10−9 to 11.16 × 10−9 m2/s for IR, respectively. Chromatographic analysis highlighted the presence of 28 anthocyanins, with cyanidin-3-O-monoglucoside as a main bioactive in both powder. The probiotic survivale rate reached 7.0 log CFU/g dry weight after 14 days of storage at 4 °C. The extracts affected conformation of α-amylase, with binding constants lower for IR extract (15.94 ± 1.61 × 10-2 Mol/L) when compared with CD (25.09 ± 2.14 × 10-2 Mol/L). The IC50 values were significant higher for the IR (6.92 ± 0.09 μMol C3G/mL) when compared with CD extract (10.70 ± 0.12 μMol C3G/mL).
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- 2023
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303. Broadband ultra-thin Long-Wave InfraRed metamaterial absorber based on trapezoidal pyramid array
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Wenjing Zhang, Minghao Chao, Qingsong Liu, Lingyun Zhuang, Bo Cheng, Botao Jiang, Guofeng Song, and Jietao Liu
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Metamaterials ,InfraRed ,Broadband absorbers ,Physics ,QC1-999 - Abstract
The ultra-thin absorber in the long-wave infrared band plays an important role in imaging, sensor, and energy collection. Various perfect absorbers in the long wave infrared band have been designed, however, the absorption bandwidth and structural thickness still limit their application. Here, we propose an ultra-thin perfect absorber composed of a periodic Ti trapezoidal pyramid array, on GaAs dielectric spacer layer, with Ti reflection substrate. Due to the excitation of propagating surface plasmon resonance and local surface plasmon resonance, the average absorptivity about 93.6% in the 8–15 μm band is obtained, which is insensitive to the polarization angle and incidence angle. The resonance characteristics of the structure are studied through the electrostatic theory, and the broadband absorption properties for varied geometric parameters are analyzed using the multipole decomposition method. Meanwhile, we achieved the absorptivity more than 90% at 9.1–17.1 μm by changing the dielectric spacer layer structure of the absorber, and the average absorptivity is 92.1%.
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- 2023
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304. π‐hole driven N⋅⋅⋅O/N⋅⋅⋅π Pnicogen and C⋅⋅⋅O Tetrel Bonding inNitromethane‐Carbonyl Dimers: Comprehensive Study using Matrix Isolation Infrared Spectroscopy and Quantum Chemical Computations
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Mahapatra, Nandalal, Chandra, Swaroop, Ramanathan, Nagarajan, and Sundararajan, Kalyanasundaram
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MATRIX isolation spectroscopy , *ACETALDEHYDE , *QUANTUM computing , *DIMERS , *ACETONE , *ATOMS in molecules theory , *NATURAL orbitals , *LEWIS bases - Abstract
The geometries of nitromethane‐carbonyl dimers were investigated comprehensively with formaldehyde, acetaldehyde and acetone as model Lewis bases. Pnicogen bonding involving nitrogen of nitromethane was discerned to be a stabilizing interaction along with hydrogen and tetrel (carbon) bonding interactions in all these dimers. The structures of the dimers generated at low temperatures under isolated conditions were established using infrared spectroscopy with the aid of ab initio and DFT computations. The existence of C−H⋅⋅⋅O hydrogen, O=N⋅⋅⋅O, O=N⋅⋅⋅π pnicogen and O=C⋅⋅⋅O tetrel bonding was asserted from Quantum Theory of Atoms In Molecules (QTAIM), Natural Bond Orbital (NBO), Electrostatic Potential (ESP) mapping and Non‐Covalent Interaction (NCI) analyses. Methyl substitution on formaldehyde results in the instigation of steric effect which was found to have a profound influence on the geometries of heterodimers of nitromethane‐acetaldehyde and nitromethane‐acetone. The plausible role of steric effect on pnicogen and tetrel bonding was probed through the analysis of nature of interactions in these nitromethane‐carbonyl dimer systems. [ABSTRACT FROM AUTHOR]
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- 2023
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305. Capillary‐Assisted Self‐Assembly of Carbon Nanotubes for the Self‐Powered Photothermoelectric Detector.
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Wang, Jiaqi, Xie, Zhemiao, Liu, Jiayu Alexander, Lu, Guanxuan, Zhou, Rui, and Yeow, John T. W.
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CARBON nanotubes , *INFRARED detectors , *DETECTORS , *NONDESTRUCTIVE testing , *WEATHER , *ATMOSPHERIC temperature - Abstract
The development of mid‐infrared (MIR) detectors has become a hot research topic with significant progress in low‐dimensional materials and clean‐room fabrication strategies. Some of the applications of MIR detectors include industrial non‐destructive testing, wearable safety monitoring, and other Internet of Things. Photothermoelectric (PTE) mechanism, as a room‐temperature free‐bias conversion mode, is comprehensively developed in the MIR regimes in the last decade. Although carbon nanotubes (CNTs) and their related materials are demonstrated as effective PTE conversion materials, the large‐area scalable detector fabrication based on the Si substrate is still underdeveloped, thus limiting further PTE device designs and industrial applications. Herein, the self‐assembly CNT‐based detectors driven by the capillary force are fabricated to achieve sensitive and rapid IR detection, and photoresponse measurements of PTE detectors are experimentally performed at room temperature and atmospheric conditions. This work reveals that the PTE mechanism can play a key role in the IR response, thereby broadening horizons about high‐performance IR detectors in industrial applications. [ABSTRACT FROM AUTHOR]
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- 2023
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306. Universal Homojunction Design for Colloidal Quantum Dot Infrared Photodetectors.
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Chen, Menglu, Xue, Xiaomeng, Qin, Tianling, Wen, Chong, Hao, Qun, and Tang, Xin
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SEMICONDUCTOR nanocrystals , *PHOTODETECTORS , *QUANTUM efficiency , *IR spectrometers , *INDIUM gallium arsenide , *PHOTOTHERMAL effect - Abstract
Due to the appeal of room temperature operation and low‐cost potential, colloidal quantum dots (CQDs) have become an alternative to traditional epitaxial materials for infrared photodetection. However, various device structure designs and different functional material layers are required to obtain high photodetection performances for different infrared subranges. In this work, a straightforward method is introduced for building CQD p‐i‐n homojunction as well as the inverted n‐i‐p homojunction photodetector, by preparing various doping type and density CQD inks with a mixed phase ligand exchange method. It is approved that both normal and inverted homojunctions show the specific detectivity D* as high as 1012‐1011 Jones and external quantum efficiency near 90% at high operating temperature. It is also approved that the method works for multiple infrared subranges such as 1.5 µm that covers the conventional wavelength for fiber‐optical communication (1530–1565 nm), 1.3–1.9 µm that is about the short‐wave infrared (SWIR), 1.3–2.5 µm that covers extend SWIR (beyond the standard InGaAs sensors, 1.75 µm), and 3.6 µm that belongs to mid‐wave infrared (MWIR). Applications such as spectrometer and infrared imager are also demonstrated. [ABSTRACT FROM AUTHOR]
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- 2023
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307. Coupling Ferroelectric to colloidal Nanocrystals as a Generic Strategy to Engineer the Carrier Density Landscape.
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Cavallo, Mariarosa, Bossavit, Erwan, Matzen, Sylvia, Maroutian, Thomas, Alchaar, Rodolphe, Dang, Tung Huu, Khalili, Adrien, Dabard, Corentin, Zhang, Huichen, Prado, Yoann, Abadie, Claire, Utterback, James K, Dayen, Jean Francois, Silly, Mathieu G., Dudin, Pavel, Avila, Jose, Lhuillier, Emmanuel, and Pierucci, Debora
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PHOTOELECTRON spectroscopy , *NANOCRYSTALS , *FERROELECTRIC materials , *CARRIER density , *PHOTOEMISSION , *X-ray spectroscopy , *ELECTRONIC structure - Abstract
The design of infrared nanocrystals‐based (NCs) photodiodes faces a major challenge related to the identification of barriers with a well‐suited band alignment or strategy to finely control the carrier density. Here, this study explores a general complementary approach where the carrier density control is achieved by coupling an NC layer to a ferroelectric material. The up‐and‐down change in ferroelectric polarization directly impacts the NC electronic structure, resulting in the formation of a lateral pn junction. This effect is uncovered directly using nano X‐ray photoemission spectroscopy, which shows a relative energy shift of 115 meV of the NC photoemission signal over the two different up‐ and down‐polarized ferroelectric regions, a shift as large as the open circuit value obtained in the diode stack. The performance of this pn junction reveals enhanced responsivity and reduced noise that lead to a factor 40 increase in the detectivity value. [ABSTRACT FROM AUTHOR]
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- 2023
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308. Effects of Infrared and Microwave Radiation on the Bioactive Compounds of Microalga Spirulina platensis after Continuous and Intermittent Drying.
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Silva, Neiton C., Graton, Isabelle S., Duarte, Claudio R., and Barrozo, Marcos A. S.
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SPIRULINA platensis , *BIOACTIVE compounds , *ELECTROMAGNETIC radiation , *MICROWAVE drying , *CITRIC acid , *INFRARED radiation - Abstract
Pharmaceutical, nutritional and food industries have recently become interested in the potential of Spirulina platensis, a kind of cyanobacterium with high levels of proteins, vitamins and bioactive compounds. Because of its high moisture, this microalga needs to be submitted to a preservation technique such as drying to be properly used. The aim of this work is to investigate the use of infrared and microwave radiation in the Spirulina platensis drying process. The experiments were performed in continuous and intermittent modes, evaluating different operating conditions for infrared and microwave drying, as well as their effects on the quality of the final product, expressed by the content of bioactive compounds (i.e., total phenolic, total flavonoid, citric acid and phycocyanin contents). The results proved that the use of electromagnetic radiation in the drying of spirulina is an interesting alternative for processing this material if performed under adequate operating conditions. The experiments carried out continuously at lower temperatures and powers and the combination between different temperatures and powers in the intermittent mode resulted in a final product with satisfactory levels of bioactive compounds and low operation times in comparison with conventional methodologies. [ABSTRACT FROM AUTHOR]
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- 2023
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309. Lowering the Temperature and Increasing the Fill Factor of Silicon Solar Cells by Filtering of Sub-Bandgap Wavelengths.
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Gindi, Or, Fradkin, Zeev, Itzhak, Anat, and Beker, Peter
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PHOTOVOLTAIC power systems , *SOLAR cells , *SILICON solar cells , *SCANNING electron microscopes , *SOLAR energy , *WAVELENGTHS , *SOLAR cell efficiency , *TEMPERATURE - Abstract
Silicon-based photovoltaic (PV) cells are currently the most prevalent and cost-effective solution for solar energy generation. Given their dominance in the market and the extensive research dedicated to them, they are ideal targets for efficiency enhancement through innovative yet straightforward methods. This study explores the potential for improving the efficiency of these cells by managing the PV's temperature using an infrared (IR) filter. The filter allows photons that can generate free electron–hole pairs to pass while reflecting those with wavelengths below the semiconductor bandgap, which otherwise contribute to performance degradation. Various techniques were applied, including I–V analysis, impedance measurements, and atmospheric scanning electron microscope (Air-SEM) observations, to examine the temperature's impact on silicon PVs. By integrating IR filters, the results showed a 3% increase in the fill factor and a temperature reduction of approximately 10 degrees Celsius. These findings highlight the potential of this cooling approach for silicon cells, which can enhance the cell's longevity and efficiency, paving the way for future industrial applications. [ABSTRACT FROM AUTHOR]
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- 2023
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310. A Deep Convolutional Neural Network for Detecting Volcanic Thermal Anomalies from Satellite Images.
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Amato, Eleonora, Corradino, Claudia, Torrisi, Federica, and Del Negro, Ciro
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CONVOLUTIONAL neural networks , *REMOTE-sensing images , *DEEP learning , *THERMOGRAPHY , *THERMAL tolerance (Physiology) , *LANDSAT satellites - Abstract
The latest generation of high-spatial-resolution satellites produces measurements of high-temperature volcanic features at global scale, which are valuable to monitor volcanic activity. Recent advances in technology and increased computational resources have resulted in an extraordinary amount of monitoring data, which can no longer be so readily examined. Here, we present an automatic detection algorithm based on a deep convolutional neural network (CNN) that uses infrared satellite data to automatically determine the presence of volcanic thermal activity. We exploit the potentiality of the transfer learning technique to retrain a pre-trained SqueezeNet CNN to a new domain. We fine-tune the weights of the network over a new dataset opportunely created with images related to thermal anomalies of different active volcanoes around the world. Furthermore, an ensemble approach is employed to enhance accuracy and robustness when compared to using individual models. We chose a balanced training dataset with two classes, one containing volcanic thermal anomalies (erupting volcanoes) and the other containing no thermal anomalies (non-erupting volcanoes), to differentiate between volcanic scenes with eruptive and non-eruptive activity. We used satellite images acquired in the infrared bands by ESA Sentinel-2 Multispectral Instrument (MSI) and NASA & USGS Landsat 8 Operational Land Imager and Thermal InfraRed Sensor (OLI/TIRS). This deep learning approach makes the model capable of identifying the appearance of a volcanic thermal anomaly in the images belonging to the volcanic domain with an overall accuracy of 98.3%, recognizing the scene with active flows and erupting vents (i.e., eruptive activity) and the volcanoes at rest. This model is generalizable, and has the capability to analyze every image captured by these satellites over volcanoes around the world. [ABSTRACT FROM AUTHOR]
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- 2023
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311. Efficiency and Energy Consumption Analysis of Infrared-Assisted Drying of Oyster Mushrooms.
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Nurmawati, Titik, Hadiyanto, Hadiyanto, Cahyadi, Cahyadi, Fachrizal, Noor, and Sutopo, Sutopo
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PLEUROTUS ostreatus , *ENERGY consumption , *FOOD preservation , *MUSHROOMS , *CULTIVATED mushroom , *VELOCITY - Abstract
The potential of infrared drying to enhance energy efficiency and condense drying periods has been increasingly recognized. The present study is centered on the application of infrared lamps to extend the shelf life of oyster mushrooms, a widely consumed species. The drying performance and energy consumption of these mushrooms were evaluated using a batch method, highlighting the influence of varying power levels (432 W, 504 W, and 624 W), drying air velocities (1.2 m.s-1 and 1.5 m.s-1), and mushroom weight (500 g and 750 g) on the drying process. Parameters including changes in water content, specific energy consumption (SEC; kWh. kg of water-1), and drying energy efficiency (%) were meticulously observed. It was found that drying energy efficiency varied between 40.01 and 53.95%, while the SEC ranged from 2.81 to 3.58 kWh. kg of water-1. The combination of 624 W power, 1.5 m.s-1 of drying air velocity, and a mushroom weight of 750 g yielded the highest drying efficiency (53.95%) and the lowest SEC (2.81 kWh. kg of water-1). Furthermore, the shortest drying time was observed when the conditions were adjusted to the highest power level (624 W), fastest air velocity (1.5 m.s-1), and lowest sample weight (500 g). This study underscores the promise of infrared drying in optimizing the drying process of oyster mushrooms, with implications for broader applications in food preservation. [ABSTRACT FROM AUTHOR]
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- 2023
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312. Multi-Channel Visibility Distribution Measurement via Optical Imaging.
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Chen, Lingye, Shui, Yuyang, Chen, Libang, Li, Ming, Chu, Jinhua, Shen, Xia, Liu, Yikun, and Zhou, Jianying
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OPTICAL measurements ,OPTICAL images ,IMAGING systems ,VISIBILITY ,ATMOSPHERIC models ,TRANSMISSOMETERS - Abstract
Calibration of the imaging environment is an important step in computational imaging research, as it provides an assessment of the imaging capabilities of an imaging system. Visibility is an important quantity reflecting the transparency of the atmosphere. Currently, transmissometers and optical scatterometers are the primary methods for visibility measurement. Transmissometers measure visibility along a single direction between the transmitter and receiver but encounter challenges in achieving optical alignment under long baseline conditions. Optical scatterometers measure the visibility within a localized area since they collect only a small volume of air. Hence, both transmissometers and optical scatterometers have limitations in accurately representing the visibility distribution of an inhomogeneous atmosphere. In this work, a multi-channel visibility distribution measurement via the optical imaging method is proposed and validated in a standard fog chamber. By calibrating the attenuation of infrared LED arrays, the visibility distribution over the entire field of view can be calculated based on the atmospheric visibility model. Due to the large angle of divergence of the LED, the need for optical alignment is eliminated. In further discussion, the key factors affecting the accuracy of visibility measurement are analyzed, and the results show that increasing the measurement baseline, increasing the dynamic range of the detector, and eliminating background light can effectively improve the accuracy of visibility measurement. [ABSTRACT FROM AUTHOR]
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- 2023
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313. Improved Optical Efficiency of 850-nm Infrared Light-Emitting Diode with Reflective Transparent Structure.
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Lee, Hyung-Joo, Park, Jin-Young, Kwac, Lee-Ku, and Lee, Jongsu
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LIGHT emitting diodes ,PHOTON counting ,EUTECTICS ,PHOTONS ,EPITAXY ,PHOSPHORESCENCE - Abstract
This study investigated a reflective transparent structure to improve the optical efficiency of 850 nm infrared light-emitting diodes (IR-LEDs), by effectively enhancing the number of extracted photons emitted from the active region. The reflective transparent structure was fabricated by combining transparent epitaxial and reflective bonding structures. The transparent epitaxial structure was grown by the liquid-phase epitaxy method, which efficiently extracted photons emitted from the active area in IR-LEDs, both in the vertical and horizontal directions. Furthermore, a reflective bonding structure was fabricated using an omnidirectional reflector and a eutectic metal, which efficiently reflected the photons emitted downwards from the active area in an upward direction. To evaluate reflective transparent IR-LED efficiency, a conventional absorbing substrate infrared light-emitting diode (AS IR-LED) and a transparent substrate infrared light-emitting diode (TS IR-LED) were fabricated, and their characteristics were analyzed. Based on the power–current (L-I) evaluation results, the output power (212 mW) of the 850 nm IR-LED with the reflective transparent structure increased by 76% and 26%, relative to those of the AS IR-LED (121 mW) and TS IR-LED (169 mW), respectively. Furthermore, the reflective transparent structure possesses both transparent and reflective properties, as confirmed by photometric and radial theta measurements. Therefore, light photons emitted from the active area of the 850 nm IR-LED were efficiently extracted upward and sideways, because of the reflective transparent structure. [ABSTRACT FROM AUTHOR]
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- 2023
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314. The Effects of Additional Radial Shock Wave Therapy on Spasticity of Upper Extremity Muscle.
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Sugiarto, Go Linda and Kesoema, Tanti Ajoe
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STRETCH (Physiology) ,STROKE ,INFRARED radiation in medicine ,ARM ,SPASTICITY ,TREATMENT effectiveness ,RANDOMIZED controlled trials ,PRE-tests & post-tests ,SEVERITY of illness index ,STROKE patients ,ULTRASONIC therapy ,COMBINED modality therapy ,STATISTICAL sampling ,EXERCISE therapy ,DISEASE complications ,EVALUATION - Published
- 2023
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315. Nanocrystalline (HoxY1−x)2Ti2O7 luminophores for short- and mid-infrared lasers.
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Mrázek, Jan, Kamrádková, Soňa, Buršík, Jiří, Skála, Roman, Bartoň, Ivo, Vařák, Petr, Baravets, Yauhen, and Podrazký, Ondřej
- Abstract
We present a versatile sol–gel approach for low-phonon nanocrystalline (Ho
x Y1−x )2 Ti2 O7 , x = <0.01, 0.40> exhibiting luminescence within the spectral range 2000–3000 nm. The nanocrystalline structure of (Hox Y1−x )2 Ti2 O7 was studied and the effect of the composition and phonon energy on the luminescence properties was evaluated. Regular distribution of Ho3+ ions inside the pyrochlore crystal lattice was proved leading to a regular increase of the unit cell parameter. The luminescence intensity recorded at 2025 nm reached a maximum for the composition (Ho0.03 Y0.96 )2 Ti2 O7 . The radiative lifetime recorded at 2025 nm regularly decreased with increasing content of Ho3+ ions inside the pyrochlore lattice from 6.32 to 0.22 ms. The phonon energy of the samples was smaller than 700 cm−1 allowing the luminescence spectral range to be extended up to 2900 nm. Further tailoring of the chemical composition can improve the emission at 2860 nm providing a promising high thermally and chemically stable alternative to conventional fluoride or chalcogenide glasses. Highlights: We present a versatile sol–gel approach to preparing (Hox Y1−x )2 Ti2 O7 x = <0.01, 0.40>. The content of Ho3+ ions in the lattice has a major impact on the luminescence properties. The optimal content of Ho3+ ions to maximize the luminescence intensity is identified. Low phonon energy of (Hox Y1−x )2 Ti2 O7 allows the radiative transition at 2860 nm to be activated. [ABSTRACT FROM AUTHOR]- Published
- 2023
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316. Development of a Transparent Thermal Reflective Thin Film Coating for Accurate Separation of Food-Grade Plastics in Recycling Process via AI-Based Thermal Image Processing.
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Salimian, Ali and Onwukwe, Uchechukwu
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PLASTIC recycling ,WASTE recycling ,THERMOGRAPHY ,IMAGE processing ,THIN films ,VISIBLE spectra - Abstract
This paper presents the development of a specific thin film coating designed to address the challenge of accurately separating food-grade plastics in the recycling process. The coating, created using a plasma sputtering process, is transparent to the visible spectrum of light while effectively reflecting infrared emissions above 1500 nm. Composed of a safe metal oxide formulation with a proprietary composition, the coating is applied to packaging labels. By employing thermal imaging and a computer vision AI model, the coated labels enable precise differentiation of plastics associated with food packaging in the initial stage of plastic recycling. The proposed system achieved a remarkable 100% accuracy in separating food-grade plastics from other types of plastics. This innovative approach holds great potential for enhancing the efficiency and effectiveness of plastic recycling processes, ensuring the recovery of food-grade plastics for future use. [ABSTRACT FROM AUTHOR]
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- 2023
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317. Comparison of Drying Techniques for Extraction of Bioactive Compounds from Olive-Tree Materials.
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Castillo-Luna, Ana, Miho, Hristofor, Ledesma-Escobar, Carlos A., and Priego-Capote, Feliciano
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OLIVE ,BIOACTIVE compounds ,EXTRACTION techniques ,OLIVE leaves ,FRUIT harvesting ,FREEZE-drying - Abstract
Olive tree vegetal materials are considered a powerful source for the isolation of bioactive compounds—mainly phenols and triterpenic acids. However, the high humidity content of them reduces their preservation and extractability to a liquid solvent. Accordingly, a drying step is crucial to homogenize the material and to obtain an efficient extraction. We studied the influence of the drying process on the extraction efficiency of bioactive compounds from olive vegetal material. For this purpose, we evaluated the effects of four drying processes on the solid–liquid extraction of bioactive compounds from two by-products, olive leaves and pomace, and olive fruits harvested from two cultivars, Alfafara and Koroneiki. Infrared-assisted drying (IAD) was the most suited approach to obtain extracts enriched in oleuropein from leaves (28.5 and 22.2% dry weight in Alfafara and Koroneiki, respectively). In the case of pomace, lyophilization and microwave-assisted drying led to extracts concentrated in oleacein and oleuropein aglycone, whereas IAD and oven-drying led to extracts with enhanced contents of hydroxytyrosol glucoside and hydroxytyrosol, respectively. The drying process considerably affected the chemical composition of extracts obtained from fruits. Changes in the composition of the extracts were explained essentially by the drying process conditions using auxiliary energies, temperature, and time, which promoted chemical alterations and increased the extractability of the compounds. Therefore, the drying protocol should be selected depending on the phenolic content and initial raw material. [ABSTRACT FROM AUTHOR]
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- 2023
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318. 红外掩日遥感监测炼油厂VOCs排放通量.
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刘新宇, 李凌波, 李 龙, 程梦婷, and 李宝忠
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FUGITIVE emissions ,ALKANES ,STANDARD deviations ,METHANE ,REMOTE sensing ,VOLATILE organic compounds ,METHANE as fuel ,FIELD emission - Abstract
Copyright of Petroleum Refinery Engineering is the property of Petroleum Refinery Engineering Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
- Published
- 2023
319. Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
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Guan, Jingcheng, Lu, You, Sen, Kakali, Abdul Nasir, Jamal, Desmoutier, Alec W., Hou, Qing, Zhang, Xingfan, Logsdail, Andrew J., Dutta, Gargi, Beale, Andrew M., Strange, Richard W., Yong, Chin, Sherwood, Paul, Senn, Hans M., Catlow, C. Richard A., Keal, Thomas W., and Sokol, Alexey A.
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INFRARED spectra , *COMPUTATIONAL chemistry , *CHEMICAL models , *CHEMICAL systems , *DENSITY functional theory - Abstract
Vibrational spectroscopy is one of the most well-established and important techniques for characterizing chemical systems. To aid the interpretation of experimental infrared and Raman spectra, we report on recent theoretical developments in the ChemShell computational chemistry environment for modelling vibrational signatures. The hybrid quantum mechanical and molecular mechanical approach is employed, using density functional theory for the electronic structure calculations and classical forcefields for the environment. Computational vibrational intensities at chemical active sites are reported using electrostatic and fully polarizable embedding environments to achieve more realistic vibrational signatures for materials and molecular systems, including solvated molecules, proteins, zeolites and metal oxide surfaces, providing useful insight into the effect of the chemical environment on the signatures obtained from experiment. This work has been enabled by the efficient task-farming parallelism implemented in ChemShell for high-performance computing platforms. This article is part of a discussion meeting issue 'Supercomputing simulations of advanced materials'. [ABSTRACT FROM AUTHOR]
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- 2023
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320. Infrared Image-Enhancement Algorithm for Weak Targets in Complex Backgrounds.
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Li, Yingchao, Ma, Lianji, Yang, Shuai, Fu, Qiang, Sun, Hongyu, and Wang, Chao
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INFRARED technology , *ALGORITHMS , *SIGNAL-to-noise ratio , *TRACKING algorithms , *DATA analysis , *CURVATURE - Abstract
Infrared small-target enhancement in complex contexts is one of the key technologies for infrared search and tracking systems. The effect of enhancement directly determines the reliability of the monitoring equipment. To address the problem of the low signal-to-noise ratio of small infrared moving targets in complex backgrounds and the poor effect of traditional enhancement algorithms, an accurate enhancement method for small infrared moving targets based on two-channel information is proposed. For a single frame, a modified curvature filter is used in the A channel to weaken the background while an improved PM model is used to enhance the target, and a modified band-pass filter is used in the B channel for coarse enhancement followed by a local contrast algorithm for fine enhancement, based on which a weighted superposition algorithm is used to extract a single-frame candidate target. The results of the experimental data analysis prove that the method has a good enhancement effect and robustness for small IR motion target enhancement in complex backgrounds, and it outperforms other advanced algorithms by about 43.7% in ROC. [ABSTRACT FROM AUTHOR]
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- 2023
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321. VUV to IR Emission Spectroscopy and Interferometry Diagnostics for the European Shock Tube for High-Enthalpy Research.
- Author
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Grosso Ferreira, Ricardo, Carvalho, Bernardo Brotas, Alves, Luís Lemos, Gonçalves, Bruno, Villace, Victor Fernandez, Marraffa, Lionel, and Lino da Silva, Mário
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SHOCK tubes , *EMISSION spectroscopy , *INTERFEROMETRY , *MID-infrared spectroscopy , *OPTICAL spectroscopy , *MICROWAVE reflectometry - Abstract
The European Shock Tube for High-Enthalpy Research is a new state-of-the-art facility, tailored for the reproduction of spacecraft planetary entries in support of future European exploration missions, developed by an international consortium led by Instituto de Plasmas e Fusão Nuclear and funded by the European Space Agency. Deployed state-of-the-art diagnostics include vacuum-ultraviolet to ultraviolet, visible, and mid-infrared optical spectroscopy setups, and a microwave interferometry setup. This work examines the specifications and requirements for high-speed flow measurements, and discusses the design choices for the main diagnostics. The spectroscopy setup covers a spectral window between 120 and 5000 nm, and the microwave interferometer can measure electron densities up to 1.5 × 1020 electrons/m3. The main design drivers and technological choices derived from the requirements are discussed in detail herein. [ABSTRACT FROM AUTHOR]
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- 2023
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322. Comparison of the Effects of Superficial and Deep Heat Agents on Hamstring Muscle Flexibility in Healthy Individuals.
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Soysa, Ayşe Nur Oymak, Şimşek, Şule, Özdemir, Atiye Kaş, Korkmaz, Merve Bergin, and Aslan, Ummuhan Baş
- Subjects
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MUSCLES , *EXERCISE , *HAMSTRING muscle , *THERAPEUTICS , *HYPOTHYROIDISM - Abstract
Objective: Stretching and warm-up exercises are commonly used to increase hamstring flexibility in sports rehabilitation. The aim of the study was to compare immediate and short-term effects of hot packs, infrared, and ultrasound on hamstring flexibility when applied before stretching exercises in healthy individuals. Materials and Methods: A total of 60 participants were randomly divided into four groups. All participants performed hamstring stretching exercise three times a week for six weeks. Each stretching session consisted of three repetitions of 15 seconds duration. Before the stretching exercises, hot packs were applied to Group I, infrared to Group II, and ultrasound to Group III. Group IV (control group) performed self-stretching exercises alone. Hamstring flexibility was assessed with the Active Knee Extension (AKE) test in all sessions before and after the interventions. Results: AKE significantly increased after all sessions (p<0.05) and in the short term (p<0.05) in all groups. The short-term effect did not differ between the groups (p>0.05). Among the different agents, infrared has the highest effect size. Conclusion: The results of the study showed that both superficial and deep heat agents had an increasing effect on hamstring flexibility. However, the application of superficial or deep heat agents before stretching exercises did not provide an additional increase in hamstring flexibility. [ABSTRACT FROM AUTHOR]
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- 2023
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323. Optical Absorption and Emission Spectral Properties of ZnO-Bi2O3-B2O3:TiO2 Glasses.
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Chandrasekhar, Bejjipurapu, Nagarjuna, Gunnam, Ramesh, Sopinti, Rao, Darsi Rajeswara, and Raghavaiah, B. V.
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LIGHT absorption , *DIFFRACTION patterns , *MOLECULAR weights , *SCANNING electron microscopy , *ABSORPTION spectra , *PHOSPHATE glass , *TELLURITES - Abstract
A glass composition ZnO-Bi2O3-B2O3: TiO2 is selected, and samples were made using melt & quench method. Initial characterization tests like X-ray diffraction and scanning electron microscopy are carried out to assess the solid-state behavior of samples. After fundamental characterization, samples were tested for optical absorption and emission spectral properties. The diffraction patterns and scanning images validate glassy behavior. The experimental density and Ti ion concentrations found to increase with the introduction of TiO2 while average molecular weight has shown decreasing trend. The absorption spectra have exhibited the two relevant absorption bands of titanium ions in the range about 510 to 550 nm and 680 to 700 nm. Emission spectra of all samples have confirmed that a wide band from 400 to 540 nm is seen and the test sample with low amount of TiO2 has shown evidence of highest peak intensity in comparison with remaining samples. The reasons for spectral variations by mean of oxidation states and occupational locations of Ti were explored in detail. [ABSTRACT FROM AUTHOR]
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- 2023
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324. Second‐harmonic generation and structural rearrangements in multicomponent antimonite glasses by electrothermal poling.
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Topper, Brian, Tagiara, Nagia S., Palles, Dimitrios, Lind, Felix, Baazouzi, Mourad, Soltani, Mohamed Toufik, Wondraczek, Lothar, Möncke, Doris, and Kamitsos, Efstratios I.
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X-ray photoelectron spectroscopy , *RAMAN spectroscopy , *VIBRATIONAL spectra , *INFRARED spectroscopy , *GLASS - Abstract
Electrothermal poling is shown here to effectively induce second‐order nonlinear effects in heavy‐metal oxide antimonite glasses. In M2O–PbO–WO3–Sb2O3 (M = Li, Na, K) glasses, the poling‐induced second‐harmonic generation intensity is five times larger than in silica (Infrasil) for M = Na, twice as large as in silica for M = Li, and smaller than in silica for M = K. X‐ray photoelectron spectroscopy suggests that antimony ions exist predominantly in the trivalent oxidation state in the studied glass samples. Raman and infrared spectroscopy confirm that the glass network is comprised of SbO3, WO4, WO6, and PbO4 units—with some SiO4 moieties due to leaching from the silica crucible. The WO4 units appear to exist in two distinct sites, as evidenced by comparison of the vibrational spectra of alkali–tungsten–antimonite glasses with those of previously reported crystalline tungstate phases. The alkali type influences the equilibrium between tetrahedral tungstate anions, [WO4]2−, and the isomeric partially polymerized octahedral tungstate units, [WØ4O2]2− (Ø denotes a bridging oxygen). Raman spectroscopy line scans were used to track near‐surface structural changes on the anode side of poled glasses. They reveal that the tungstate equilibrium is also affected by poling. At the anode side, the population of partially polymerized [WØ4O2]2− species increases at the expense of anionic [WO4]2− species. This yields a net increase in the average bond length of the network forming constituents, which is commensurate with poling‐induced structural changes observed in other systems experimentally and computationally. [ABSTRACT FROM AUTHOR]
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- 2023
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325. A Study of 1-Methylbenzotriazole (MEBTA) Using Quantum Mechanical Calculations and Vibrational, Electronic, and Nuclear Magnetic Resonance Spectroscopies.
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Dimitropoulos, A., Stamou, Ch., Perlepes, Sp. P., Lada, Z. G., Petsalakis, I. D., and Marinakis, S.
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NUCLEAR magnetic resonance spectroscopy , *DENSITY functional theory - Abstract
Infrared, Raman, UV-VIS, 1H and 13C NMR spectroscopic properties of 1-Methylbenzotriazole (MEBTA) are reported using experimental and computational methods. Density functional theory (DFT) using various functional and basis sets was employed to model the experimental data. The experimental vibrational and NMR data were in very good agreement with the DFT predictions. The 6-311+G(d,p) basis set was found to be adequate for this study in conjunction with the B3LYP, BP86, and CAM-B3LYP functionals. The effects of the solvation of MEBTA in various solvents were also investigated using UV-VIS experiments and calculations. The time-dependent DFT results qualitatively agree with the UVVIS experimental data and are consistent with π*←π transitions. [ABSTRACT FROM AUTHOR]
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- 2023
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326. اثر زمان تیماردهی با امواج مایکروویو بر سرعت خشک شدن عدس جوانهزده در خشککنهاي مختلف.
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فخرالدین صالحی, کیمیا گوهرپور, and هلیا رضوي کامران
- Abstract
Background and objectives: In the food drying industry, it is especially important to use various pretreatments to reduce drying time and improve nutritional properties. As a fast and effective heating source with together thermal and non-thermal impacts, microwave can directly affect the food material, thereby speed upping physicochemical reactions, and drying rate, and produce high-quality dried products. Using new methods such as infrared reduces drying time and improves the quality of the dried product. Sprouting is one of the most traditional methods used for reducing most of the antinutritional constituents in legumes. In addition, sprouting is considered to enhance the nutritional and quality characteristics of legumes. Materials and methods: For the preparation of sprouts, lentils were purchased from a market, cleaned, soaked for 24 hours, and then germinated at 25°C for 48 hours. In this study, the effects of microwave time and dryer type (hot-air and infrared) on drying time, effective moisture diffusivity coefficient and rehydration of sprouted lentils were studied to model drying kinetics. To apply microwave pretreatment, sprouted lentils were placed in a microwave oven for 0, 20, 40, and 60 seconds, and after exiting from device, they were placed in a hot-air (with a temperature of 70°C) and an infrared (power of 250 W) dryers in a thin layer. Results: The results of this research showed that microwave pretreatment increases the outflow rate of moisture from the sprouts, increases the effective moisture diffusivity coefficient, and shortens the drying time. By increasing the microwave treatment time from 0 to 60 s, the sprouts drying time in hot-air and infrared dryers decreased by 38.46% and 25.53%, respectively. The average drying time for the samples was 130.8 minutes for the hot air dryer and 26.3 minutes for the infrared dryer. The average effective moisture diffusivity coefficient calculated for the samples placed in the hot air dryer was 2.82×10-10 m²s-1 and for the infrared dryer it was 1.76×10-9 m²s-1. Microwave exposure time and drying method had a significant effect on samples rehydration, with higher values for this parameter in microwave-treated and hot-air dried samples. To study the drying kinetics of sprouted lentils, the Page model was selected as the best model because a mathematical model was fitted to the laboratory data and had the highest accuracy. Conclusion: In general, the optimal conditions for drying sprouted lentils were pretreatment in a microwave oven for 60 seconds followed by the use of an infrared dryer. [ABSTRACT FROM AUTHOR]
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- 2023
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327. Comparison of the AIRS, IASI, and CrIS Infrared Sounders Using Simultaneous Nadir Overpasses: Novel Methods Applied to Data From 1 October 2019 to 1 October 2020.
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Loveless, M., Knuteson, R., Revercomb, H., Borg, L., DeSlover, D., Martin, G., Taylor, J., Iturbide‐Sanchez, F., and Tobin, D.
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INFRARED radiation , *MEASURING instruments , *METEOROLOGICAL satellites , *METEOROLOGICAL instruments , *WEATHER forecasting , *ATMOSPHERE , *TRACE gases - Abstract
High spectral resolution infrared sounders are an integral component of the global observing system and are used in a broad range of applications. This is enabled by their high accuracies which are ensured by rigorous calibration/validation activities. One of these activities is the post‐launch intercomparison with other high spectral resolution infrared sounders using simultaneous nadir overpasses (SNOs). This paper introduces a novel application of the previously developed SNO methodology by including time difference histogram symmetrization and a spatial sampling uncertainty. Where possible, radiometric measurement uncertainties are included and propagated through the statistics. Comparisons of Atmospheric Infrared Sounder (AIRS), METOP‐A/B/C Infrared Atmospheric Sounding Interferometer (IASI), and Cross‐track Infrared Sounder (CrIS) from 1 October 2019, to 1 October 2020, are analyzed. Results show AIRS and IASI differences as well as CrIS and AIRS differences are generally less than 0.4 K across the spectrum, and CrIS and IASI differences are generally less than 0.25 K. Comparison of the Suomi National Polar‐Orbiting Partnership and NOAA‐20 CrIS instruments via IASI and AIRS shows differences are generally less than 0.1 K across all bands and that the two CrIS instruments statistically agree within their radiometric uncertainties except for the narrow 2,370 cm−1 region where artifacts due to brightness temperature conversion are prone to occur. Plain Language Summary: One of the primary sources of information used to monitor Earth's weather patterns are satellite based meteorological instruments that measure radiation in the infrared region with high spectral resolution. Agencies worldwide use data from these types of instruments to provide input into weather prediction models. The long term data sets are also very valuable for multi‐decadal climate studies. To ensure the value of these data, the instruments need to be properly calibrated using external references. This paper details and expands upon the previously established methodology of one commonly used calibration technique—called SNOs. This method compares nadir‐viewing data from different instruments measuring radiation coming from the same mass of atmosphere in time and space. Introduced in this paper are two additions to the methodology: (a) a symmetrization of the time differences between when the instruments measure the specific air mass, and (b) an uncertainty estimate on the comparison based on the spatial coincidence of the measurements. Results from this methodology demonstration show how well the current suite of satellite‐based instrumentation measuring infrared radiation at high spectral resolution agree with each other. Key Points: Simultaneous nadir overpass comparisons include time difference symmetrization, spatial sampling uncertainty, and Cross‐track Infrared Sounder (CrIS) radiometric uncertaintyDifferences between Suomi National Polar‐Orbiting Partnership (SNPP) CrIS and NOAA‐20 CrIS are generally less than 0.1 K and within combined radiometric measurement uncertaintiesDifferences between Atmospheric Infrared Sounder (AIRS) and CrIS or AIRS and Infrared Atmospheric Sounding Interferometer (IASI) generally less than 0.4 K, differences between CrIS and IASI generally less than 0.25 K [ABSTRACT FROM AUTHOR]
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- 2023
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328. Lights for epilepsy: can photobiomodulation reduce seizures and offer neuroprotection?
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Torres-Martinez, Napoleon, Chabardes, Stephan, and Mitrofanis, John
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- 2023
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329. Landmine detection via multivariate image analysis.
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Maranhão, Paulo, Andraos, Leandro, Guedes, Rodrigo, and Epprecht, Eugenio
- Abstract
Despite the technological advances in sensors, landmine action still causes many deaths and mutilations in several countries worldwide, and the search for efficient methods to detect mines has become a relevant issue. Thus, this work proposes a landmine detection approach using multivariate analysis of infrared (IR) images. In addition, it is proposed to monitor these images through a control chart to help identify the mine. Experiments following this approach have indicated effectiveness in the detection of landmines, enabling their safe removal. [ABSTRACT FROM AUTHOR]
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- 2023
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330. 基于改进 FT 显著性检测的 NSCT 红外和 可见光图像融合.
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王贤涛 and 赵金宇
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FREQUENCY tuning ,INFRARED imaging ,VISIBLE spectra ,ENTROPY (Information theory) ,ENERGY consumption ,OPTICAL interference - Abstract
Copyright of Chinese Journal of Liquid Crystal & Displays is the property of Chinese Journal of Liquid Crystal & Displays and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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- 2023
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331. Effect of heat treatments on quinoa germ quality and its storage study.
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Ray, Amrita, Kumar, Ashwin, Matche, Rajeshwar S., Srivastava, Alok Kumar, and Sakhare, Suresh D
- Abstract
Quinoa is a potential crop to address the situation as it offers a plethora of benefits as it is nutritionally rich and can adapt to extreme climatic and salt conditions. Quinoa germ consists of almost 25–30% of whole grain. Quinoa germ obtained using roller milling has remarkable nutritional properties with high protein, fat and mineral content. Presence higher fat content limits shelf-life of quinoa germ. The objective of the present investigation is to study the effect of different treatment on stabilization of quinoa germ and its storge study. Quinoa germ was subjected to microwave and infrared treatment for shelf-life extension. Colour properties of the germ has not changed drastically by both treatments. Sorption behavior of quinoa germ stored at different RH was studied and results showed typical sigmoid curve for all samples. Sorption studies revealed that treated quinoa germ were stable at 64% RH. The storage study was carried out at accelerated conditions using PET/PE packaging material. Based on the results of the study, it can be inferred that the quinoa germ can be kept up to three months at accelerated conditions. Study demonstrated that microwave treatments of quinoa germ showed highest shelf life of three months at accelerated conditions. [ABSTRACT FROM AUTHOR]
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- 2023
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332. Enhancing Energy Efficiency and Retention of Bioactive Compounds in Apple Drying: Comparative Analysis of Combined Hot Air–Infrared Drying Strategies.
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Teymori-Omran, Milad, Askari Asli-Ardeh, Ezzatollah, Taghinezhad, Ebrahim, Motevali, Ali, Szumny, Antoni, and Nowacka, Małgorzata
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ENERGY consumption ,BIOACTIVE compounds ,MASS transfer ,DIFFUSION coefficients ,COMPARATIVE studies ,ORCHARDS - Abstract
The drying process is one of the oldest methods used to obtain food products that could be stored for a long time. However, drying is an energy-intensive process. Additionally, convective drying, due to the high temperature used during the process, results in loss in bioactive substances as well as nutritional value. Thus, in this research, apple slices were dried in a combined hot air–infrared air dryer with four different drying strategies and drying kinetics, internal and external mass transfer (Crank and Dincer models), and then the energy parameters were investigated. The first, second, third, and fourth strategies, respectively, include one-stage drying with a hot air (HA) or infrared energy source (IR), one stage but with two sources of hot air and infrared (HA–IR), and then there are two stages of first hot air and then infrared drying (HA+IR) and vice versa (IR+HA). According to the results, the highest effective moisture diffusion coefficient of the two Crank and Dincer models was equal to 1.49 × 10
−9 and 1.55 × 10−8 m2 /s, obtained in the HA70–IR750, and the lowest effective moisture diffusion coefficient was equal to 1.8 × 10−10 and 2.54 × 10−9 m2 /s, obtained in IR250+HA40. The maximum (10.25%) and minimum (3.61%) energy efficiency were in the IR750 and HA55–IR250 methods, respectively. Moreover, the highest drying efficiency (12.71%) and the lowest drying efficiency (4.19%) were obtained in HA70+IR500 and HA40–IR250, respectively. The value of specific energy consumption was 15.42–51.03 (kWh/kg), the diffusion activation energy was 18.43–35.43 (kJ/mol), and the value of the specific moisture extraction rate (SMER) was in the range of 0.019–0.054 (kWh/kg). Compared to the other strategies, the second strategy (HA–IR) was better in terms of drying time and mass transfer, and the third strategy (HA+IR) was more efficient in terms of energy efficiency and drying efficiency. The infrared drying in the first strategy was better than that in the other methods in the other strategies in terms of retention of bioactive compounds. [ABSTRACT FROM AUTHOR]- Published
- 2023
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333. DFT and TDDFT study on spectra of B24N24 fullerene.
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GUO Ya-Jing, KU Yan-Bing, and LI Xiu-Yan
- Abstract
The geometrical and electronic structure of B
24 N24 are optimized by using density functional theory (B3LYP) at the 6-31g(d) level. The results show that the geometrical structure symmetries of the optimized B24 N24 clusters are S4 , C2 , S8 , O. Based on the stable structure of the ground state, it is concluded that its transport properties are neither the p-type transport material, nor the n-type transport material, so, they have no transport properties. On the basis of the optimized ground state structure, the IR-Raman spectra of the four clusters were obtained And the order of vibrational intensity for the IR-Raman spectra of the four clusters is O>S8 >S4 >C2 . The Time-Dependent Density Functional Theory (TDDFT) was also used at the B3LYP/6 -31 g (d) level, the UV-Vis absorption spectra of these four compounds in CH2 Cl2 were calculated, the results show that the more transition energy levels, the stronger the vibration intensity of the absorption spectrum. The vibrational intensities of the UV-Vis absorption spectra of these molecules are sorted as S4 >C2 >S8 O. [ABSTRACT FROM AUTHOR]- Published
- 2023
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334. DTD: “Detect–Track–Detect” Method for Infrared Marine Object Detection.
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Zhang, Meng, Dong, Lili, and Tian, Changzhi
- Abstract
Infrared object detection is a crucial technology in searching and rescuing missions. In infrared marine images, the objects are usually dim and small, easily interfered with or blocked by waves or other clutters. The stable real-time detection of sequential images is challenging. Therefore, this letter proposes a “detect–track–detect” method based on the joint multidomain features of the object in the image. First, we design a differential Gaussian local peak single-frame detection method to screen out potential objects. Then, we remove most false objects and predict the position of missing objects through dual-threshold pipeline filter multiframe selection and trajectory prediction. At last, we redetect predicted patches to recover the missing objects. Experiments prove that the proposed method improves the stability and accuracy of infrared sequence object detection while ensuring real-time performance. [ABSTRACT FROM AUTHOR]
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- 2023
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335. Diurnal and Seasonal Mapping of Martian Ices With EMIRS.
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Stcherbinine, Aurélien, Edwards, Christopher S., Smith, Michael D., Wolff, Michael J., Haberle, Christopher, Al Tunaiji, Eman, Smith, Nathan M., Saboi, Kezman, Anwar, Saadat, Lange, Lucas, and Christensen, Philip R.
- Subjects
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IR spectrometers , *PLANETARY surfaces , *SEASONS , *PLANETARY atmospheres , *MARS (Planet) , *ATMOSPHERIC carbon dioxide , *ATMOSPHERE - Abstract
Condensation and sublimation of ices at the surface of the planet is a key part of both the Martian H2O and CO2 cycles, either from a seasonal or diurnal aspect. While most of the ice is located within the polar caps, surface frost is known to be formed during nighttime down to equatorial latitudes. Here, we use data from the Emirates Mars Infrared Spectrometer onboard the Emirates Mars Mission to monitor the diurnal and seasonal evolution of the ices at the surface of Mars over almost one Martian year. The unique local time coverage provided by the instrument allows us to observe the apparition of equatorial CO2 frost in the second half of the Martian night around the equinoxes, to its sublimation at sunrise. Plain Language Summary: The H2O and CO2 ices that form at the surface on Mars play an important role in the exchange between the atmosphere and the surface of the planet. While most of the ice is located within the two polar caps that grew and shrink seasonally, ice is also known to condensate as surface frost during the night and sublimate during the day. This nighttime surface frost deposition can be observed even at equatorial latitudes. In this paper we use data from the Emirates Mars Infrared Spectrometer onboard the Emirates Mars Mission to detect the H2O and CO2 ices at the surface of the planet at all local times over almost one Martian Year, which allows us to monitor both the seasonal and diurnal evolution of the distribution of ices at the surface of Mars. We observe that nighttime CO2 frost forms at equatorial latitudes in the second half of the night to disappear at sunrise around the Martian equinoxes. Key Points: We monitor the seasonal growth and retreat of both polar caps over MY 36We monitor the presence of CO2 ice on the surface of Mars over MY 36, through the season and through all times of dayCO2 ice appears at the surface at equatorial latitudes during the second half of the night around the equinoxes [ABSTRACT FROM AUTHOR]
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- 2023
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336. Experimental Implementation of Metasurfaces for Secure Multi‐Channel Image Encryption in the Infrared.
- Author
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Audhkhasi, Romil, Lien, Max R., and Povinelli, Michelle L.
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IMAGE encryption , *INFRARED imaging , *FOURIER transform infrared spectroscopy , *INFRARED technology , *SPECTRAL sensitivity - Abstract
The ability to tailor light–matter interactions using artificially engineered materials has opened up new avenues for secure data storage and communication. This work presents an experimental investigation of metasurfaces for secure, multi‐channel image encryption in the infrared (IR). The proposed metasurfaces consist of an array of pixels, each designed to produce a wavelength‐ and polarization‐dependent IR absorptivity. A basis set of pixels is designed for encrypting images of arbitrary resolution on a given number of wavelength and polarization channels. These pixels are fabricated, and their spectral response is experimentally measured using Fourier transform infrared spectroscopy. The measured data is used to emulate the encryption and decryption of binary and 8‐bit grayscale images. Finally, the security of the encryption scheme proposed in this work is evaluated by performing statistical analyses on the image data stored on different channels. The results presented in this study suggest intriguing possibilities for the development of encrypted tagging technologies in the infrared and thus have implications for secure object identification and anti‐counterfeiting. [ABSTRACT FROM AUTHOR]
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- 2023
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337. NIR‐Circularly Polarized Luminescence from Chiral Complexes of Lanthanides and d‐Metals.
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Willis, Oliver G., Zinna, Francesco, and Di Bari, Lorenzo
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TELECOMMUNICATION , *ELECTRONIC equipment , *RARE earth metals , *METAL complexes , *BIOLOGICAL assay , *LUMINESCENCE - Abstract
In recent years, circularly polarized luminescence (CPL) has witnessed a renaissance, due to the increased popularity of CPL as a spectroscopic technique and greater accessibility to instrumentation. New efficient CPL emitters have been designed and many applications, ranging from electronic devices to microscopy have been proposed. Most examples of CPL are within the visible range, while few cases of near infrared (NIR) CPL active complexes are available. NIR‐CPL compounds may have applications in the telecommunication industry, electronic devices and bioassays. In the following, we shall give an overview of the recent developments allowing for the measurements of NIR‐CPL, and describe the chiroptical properties of metal complexes which achieve this feat. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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338. Twenty cases of perennial and seasonal allergic rhinitis treated with LumiMed® Nasal Device.
- Author
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Bouboulis, Denis, Huff, Avery, and Burawski, Lauren
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ALLERGIC rhinitis , *SNEEZING , *ALLERGIES , *TOOTH sensitivity , *INFLAMMATORY mediators , *PHOTOBIOMODULATION therapy , *PERENNIALS - Abstract
Background: Allergic rhinitis is the most common allergic disease, with a prevalence up to 40% in the general population. Allergic rhinitis requires daily treatment to block inflammatory mediators and suppress the inflammatory response. However, these medications may have harmful side effects. Photobiomodulation as a treatment modality to reduce inflammation has been beneficial in many chronic disorders, yet therapy has not been US Food and Drug Administration approved for the treatment of allergic rhinitis. The LumiMed Nasal Device was designed to address the limitations associated with the treatment of allergic rhinitis with photobiomodulation. This in-office study hopes to show efficacy, usability, and comfortability of the LumiMed Nasal Device. Case presentation: Twenty patients with allergic rhinitis were treated during high allergy season with LumiMed Nasal Device. The average age of patients was 35 years (10–75); 11 were female and 9 were male. The population's ethnicities were white (n = 11), Black (n = 6), Oriental (n = 2), and Iranian (n = 1). Patients were treated with twice-daily dosing, 10 seconds in each nostril, for 10 consecutive days. After 10 days, patients were evaluated for symptom relief, device comfort and device ease of use. The Total Nasal Symptom Score was used to assess severity of main symptoms of allergic rhinitis. The sum of Total Nasal Symptom Scores for each symptom category was calculated (total possible scores per patient were 0–9). Rhinorrhea/nasal secretions, nasal congestion, and nasal itching/sneezing were evaluated on a scale of 0–3 (0 no symptoms, 1 mild symptoms, 2 moderate symptoms, 3 severe symptoms). Device comfort was evaluated on a scale of 0–3 (0 no discomfort, 1 mild discomfort, 2 moderate discomfort, 3 severe discomfort). Device ease of use was evaluated on a scale of 0–3 (0 very easy, 1 somewhat difficult, 2 difficult, 3 very difficult). Conclusions: The results from these case studies indicated that of the 20 patients in this case study, 100% of patients experienced improvement in overall Total Nasal Symptom Score after using LumiMed Nasal Device. Of those patients, 40% brought their Total Nasal Symptom Score down to 0. Furthermore, 95% felt the LumiMed Nasal Device was comfortable to use, while 85% of patients felt the LumiMed Nasal Device was easy to use. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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339. Far infrared properties of OH megamaser host galaxies.
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Wang, Jin, Lv, Bu-Hui, Lin, Ru-Qiu, Wang, You-Xin, Mao, Ye-Wei, Yu, Hong-Zhi, Lv, Ze-Yin, Qiu, Jia-Lu, Zhang, Jiang-Shui, Guo, Qian, and Liang, Ming
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SPECTRAL energy distribution , *RADIO telescopes , *GALAXIES , *GAMMA ray bursts , *DATA libraries , *INFRARED radiation - Abstract
The hosts of OH megamaser (OHM) are luminous infrared galaxies (LIRGs), in fact 1/3 of them are ultra-luminous infrared galaxies (ULIRGs), which imply that OHM phenomena should be related to the infrared radiation field. In this paper, we investigate the far infrared (FIR) properties of OHM host galaxies, through detailed infrared data covering broad bands. All known OHM sources and one control sample of (U)LIRGs without maser detections (non-OHM sources) are cross-identified with AKARI and Herschel photometric catalogs. Comparative analysis on the spectral energy distribution (SED) with broad coverage from J to 350 μ m (taken from 2MASS, WISE, Spitzer, and AKARI and Herschel archive data) shows that the OHM sources tend to have higher FIR luminosities than those of the non-OHM sources, which are more pronounced in the SED range covered by the AKARI. These are consistent with our statistical results of the FIR luminosities distribution of both the samples, which show that the OHM sources tend to have higher FIR luminosities, especially, at short FIR wavelength (i.e., the 65 and 90 μ m). However, the non-OHM sources tend to have much stronger emission than those of OHM sources at both the near infrared (NIR) and middle infrared (MIR) bands. The statistic analysis of the color–color properties at MIR and FIR bands shows that the OHM sources have much cooler MIR and warmer FIR colors than non-OHM sources. These clues could help us to choose OHM candidates for future OHM surveys with the Five-hundred-meter Aperture Spherical radio Telescope (FAST), where the OHM detection rate may exceed 40%. Further, one significant correlation of L OH ∝ L T FIR 1.18 ± 0.11 can be found between the maser luminosity and total FIR luminosity of OHM LIRGs. Combined with previous studies, we suggest that the OHM is dominantly pumped by the FIR, instead of NIR and MIR radiation fields. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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340. An Interactive Spectral Analysis Tool for Chemical Identification and Quantification of Gas-Phase Species in Complex Spectra.
- Author
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Thompson, Christopher J., Gallagher, Neal B., Hughey, Kendall D., Dunlap, Megan K., Myers, Tanya L., and Johnson, Timothy J.
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ANALYTICAL chemistry , *INFRARED spectra , *METHYL iodide , *INSPECTION & review , *DATABASES , *IDENTIFICATION - Abstract
A spectral analysis tool has been developed to interactively identify and quantify individual gas-phase species from complex infrared absorbance spectra obtained from laboratory or field data. The SpecQuant program has an intuitive graphical interface that accommodates both reference and experimental data with varying resolution and instrumental lineshape, as well as algorithms to readily align the wavenumber axis of a sample spectrum with the raster of a reference spectrum. Using a classical least squares model in conjunction with reference spectra such as those from the Pacific Northwest National Laboratory (PNNL) gas-phase infrared database or simulated spectra derived from the HITRAN line-by-line database, the mixing ratio of each identified species is determined along with its associated estimation error. After correcting the wavelength and intensity of the field data, SpecQuant displays the calculated mixing ratio versus the experimental data for each analyte along with the residual spectrum with any or all analyte fits subtracted for visual inspection of the fit and residuals. The software performance for multianalyte quantification was demonstrated using moderate resolution (0.5 cm–1) infrared spectra that were collected during the time-resolved infrared photolysis of methyl iodide. Graphical Abstract This is a visual representation of the abstract. [ABSTRACT FROM AUTHOR]
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- 2023
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341. Camera Traps Provide First Insights into the Nesting Behavior of the Critically Endangered Northern River Terrapin (Batagur baska).
- Author
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Dedieu, Astrid, Scherzer, Nicola, Paumann, Thomas, Morshed, A.G.J., Weissenbacher, Anton, Walzer, Christian, and Preininger, Doris
- Subjects
- *
NEST building , *TURTLES , *WARM-blooded animals , *CAMCORDERS , *VIDEO surveillance , *EGGS - Abstract
Camera traps are very useful tools in determining the presence/absence of rare and cryptic species while shedding light on behavioral traits. Passive infrared triggered cameras are routinely used in homeothermic animals, but in ectothermic reptiles, this surveillance method has proven highly unreliable. As part of the conservation goal to provide better understanding and protection for the critically endangered freshwater turtle Batagur baska, we investigated their largely unknown nesting behavior and tested video-based motion detection by comparing 2 different camera-trapping systems and their settings under controlled conditions at the Vienna Zoo. A pixel-based video surveillance camera was superior to a camera trap with motion sensor. The surveillance camera allowed reliable motion detection at sensitive settings, and video capture precision could be enhanced by marking the terrapin with reflective tape. This video surveillance camera was then deployed over 2 breeding seasons (2019 and 2020) in the conservation breeding project of the northern river terrapin (B. baska, Gray 1830) in Bhawal National Park in Bangladesh. Analysis of video recording demonstrated for the first time that female northern river terrapins nested on average for a period of 1.5 hrs and produced a single clutch per year. Results indicate that females inspect sandbanks and visit suitable nesting sites several times before egg deposition, suggesting that nest-site selection is not random in B. baska. In addition, water temperature measurements of the breeding ponds in 2 captive breeding sites of the B. baska project showed an annual average temperature decrease to 168C–188C during the mating season and an average increase to 288C–318C before the nesting season. Temperatures on nesting nights vary between the 2 breeding sites and differ between nesting events within each site, suggesting that overall seasonal temperature shifts initiate the nesting periods, while other physiological and environmental factors might trigger the actual nesting event. With the help of consistent motion-triggered video recording, our study provides a first underpinning of the nesting ecology of B. baska. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF
342. Assimilation of FY-3D and FY-3E Hyperspectral Infrared Atmospheric Sounding Observation and Its Impact on Numerical Weather Prediction during Spring Season over the Continental United States.
- Author
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Zhang, Qi and Shao, Min
- Subjects
- *
NUMERICAL weather forecasting , *ATMOSPHERIC acoustics , *TORNADOES , *SPRING , *SEASONS , *PERFORMANCE standards - Abstract
As a part of the World Meteorological Organization (WMO) Global Observing System, HIRAS-1 and HIRAS-2's observations' impact on improving the accuracy of numerical weather prediction (NWP) can be summarized into two questions: (1) Will HIRAS observation help the NWP system to improve its accuracy? (2) Which instrument has the greater impact on NWP? To answer the questions, four experiments are designed here: (I) the HIRAS-1 experiment, which assimilates the principal component (PC) scores derived from HIRAS-1 radiance observation from the FY-3D satellite; (II) the HIRAS-2 experiment, which assimilates HIRAS-2 (onboard the FY-3E satellite) radiance-observation-derived PC scores; (III) the J-01 experiment, which assimilates JPSS1 CrIS radiance-observation-derived PC scores; (IV) the control experiment. Each experiment generated a series of forecasts with 24 h lead-time from 16 March 2022 to 12 April 2022 using the Unified Forecast System Short-Range Weather application. Forecast evaluation using radiosonde and aircraft observation reveals: (a) for upper-level variables (i.e., temperature and specific humidity), assimilating HIRAS observation can improve the NWP's performance by decreasing the standard deviation (Stdev) and increasing the anomaly correlation coefficient (ACC); (b) according to the multi-category Heidke skill score, HIRAS assimilation experiments, especially the HIRAS-2 experiment, have a higher agreement with hourly precipitation observations; (c) based on two tornado-outbreak case studies, which occurred on 30 March 2022 and 5 April 2022, HIRAS observation can increase the predicted intensity of 0–1 km storm relative helicity and decrease the height of the lifted condensation level at tornado outbreak locations; and (d) compared to CrIS, HIRAS-2 still has room for improvement. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF
343. Study of Detection Limits of Carbonate Phases in Mixtures with Basaltic-like Fine Regolith in the MIR (1–5.5 µm) Spectral Range.
- Author
-
Alemanno, Giulia, Carli, Cristian, Serventi, Giovanna, Maturilli, Alessandro, and Helbert, Jörn
- Subjects
- *
DOLOMITE , *DETECTION limit , *CARBONATES , *ORE deposits , *REMOTE sensing , *REGOLITH , *GRAIN size - Abstract
The presence of minerals formed under the occurrence of liquid water during the first billion years on Mars was a key discovery, but there is still a large number of open issues that make the study of these mineral deposits a main focus of remote sensing and laboratory studies. Moreover, even though there is extensive research related to the study of the spectral behavior of mixtures, we still lack a full understanding of the problem. The main goal of this work is the analysis of the detection limits of hydrated and carbonate phases within mixtures with basaltic-like fine regolith in the spectral region 1.0–5.5 µm (1818–10,000 cm−1). We selected two different basalt samples and mixed them with two carbonate phases: a dolomite and a calcite. Spectral features have been investigated isolating the main carbonate absorption features and overtones; deriving trends of spectral parameters such as band depth, band area, full-width-half-maximum; percentage and grain size variations. The results obtained in this work show how the presence of a basaltic component can strongly influence the appearance of the hydrated and carbonate features showing different trends and intensities depending on the grain size and percentage of the carbonate components. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF
344. 二碘甲状腺素团簇结构与光谱性质的密度泛函理论研究.
- Author
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郭雅晶
- Abstract
The geometrical and electronic structures of diiodothyronine are optimized by using density functional theory ( B3LYP) at the Lanl2mb level. The results show that the geometrical structure symmetry of the optimized diiodothyronine cluster is C1. Based on the stable structure of the ground state, the transport property is obtained, the diiodothyronine cluster is neither a p — type transport material, nor a n — type transport material, so, it has no transport properties. On the basis of the optimized ground state structure, the infrared and Raman molecular vibration spectra are also studied, and the characteristics of infrared and Raman spectra are obtained. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF
345. Combining Near-Infrared (NIR) Analysis and Modelling as a Fast and Reliable Method to Determine the Authenticity of Agarwood (Aquilaria spp.).
- Author
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Grosskopf, Esther K., Simmonds, Monique S. J., and Wallis, Christopher J.
- Subjects
- *
NEAR infrared radiation , *WOOD , *MARKET value , *APPLICATION software , *ADULTERATIONS , *EXPORT marketing , *PERFUMES - Abstract
The resinous wood produced by the Aquilaria and Gyrinops species—agarwood—is both rare and highly valuable. It is used in products from perfumes to medicines and has an estimated global market value of $32 billion. As a result, the adulteration and illegal purchasing of agarwood is widespread and of specific concern to enforcement agencies globally. Therefore, it is of interest to have a fast, reliable, and user-friendly method to confirm the authenticity of a sample of agarwood. We investigated the use of near infrared (NIR) data to develop a method that rapidly distinguished between authentic and non-authentic agarwood samples, based upon a soft independent model of class analogy (SIMCA), using software specific to the application of infrared data to material authentication. The model showed a clear distinction between the authentic and non-authentic samples. However, the small values involved led to poor automatic validation results. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF
346. Practical Implications of CLIMCAPS Cloud Clearing and Derived Quality Metrics.
- Author
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Smith, N. and Barnet, C. D.
- Subjects
- *
ATMOSPHERIC acoustics , *ATMOSPHERE , *ARTIFICIAL satellites , *CLOUDINESS , *SURFACE of the earth , *ORBITS of artificial satellites - Abstract
Clouds present one of the largest sources of uncertainty in infrared (IR) measurements of the vertical atmospheric state. Hyperspectral instruments onboard Earth orbiting satellites, such as the Atmospheric Infrared Sounder (AIRS) on Aqua (2002–present), measure the top of atmosphere (TOA) radiances emitted by Earth surface and atmosphere. IR measurements are limited in their ability to distinguish different cloud structures. Lack of prior knowledge about clouds at the time of measurement can therefore significantly reduce the quality of retrieved soundings. The Community Long‐term Infrared Microwave Atmospheric Product System (CLIMCAPS) uses the AIRS Science Team (AST) cloud clearing methodology to remove the radiative effect of clouds from TOA IR measurements to improve the quality of its sounding retrievals and enable vertical observations in clear and partly cloudy conditions. In this paper we discuss how AST cloud clearing affects CLIMCAPS soundings and enable a global product for long‐term analysis of the atmospheric state. Plain Language Summary: When clouds fully cover the spatial footprint of a satellite infrared measurement, then no information can be extracted about the atmosphere below the clouds. However, when clouds partially cover the spatial footprint, we can use a methodology developed by the NASA Atmospheric Infrared Sounder Science Team to separate the clear from the cloudy portions of the measurement and thus allow observation of the full vertical extent of the Earth's atmosphere. Here we give an overview of how we implemented this "cloud clearing" method in Community Long‐term Infrared Microwave Atmospheric Product System (the NASA AIRS + AMSU and CrIS + ATMS continuity product) and explain how to interpret results in science applications. Key Points: The Atmospheric Infrared Sounder Science Team developed a cloud clearing method to remove the radiative effects of clouds from hyperspectral infrared measurementsCommunity Long‐term Infrared Microwave Atmospheric Product System uses this cloud clearing method to retrieve atmospheric soundings in clear and partly cloudy conditions and thus achieve global yieldA major strength of cloud clearing is that it quantifies uncertainty caused by clouds to improve the overall quality of infrared sounding retrievals [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF
347. 62‐4: Invited Paper: Visible‐Blind Infrared Upconversion Devices for Image Sensing.
- Author
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Shih, Chun‐Jen, Lee, Jiun‐Haw, Huang, Yu‐Chen, Biring, Sajal, and Liu, Shun‐Wei
- Subjects
INFRARED equipment ,BANDPASS filters ,POWER density ,METAL halides ,PEROVSKITE - Abstract
Epitaxial semiconductors dominate infrared sensing applications to date, albeit their intrinsic opacity and brittleness per se limit the possibilities of developing novel technologies. Here, we demonstrate a visible‐blind, all‐organic infrared visualization device that can differentiate the incident infrared power density down to 12 μW cm ‐2 from the intense ambient light illumination of 2000 lux with the help of a hybrid organic‐inorganic metal halide perovskites as a bandpass filter. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF
348. ANALYSIS AND TREATMENT OF MURAL PAINTINGS COVERED WITH PLASTER LAYERS IN YAKAN HOUSE IN HISTORIC CAIRO.
- Author
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Ali, M., El-Habashi, A., Taha, Sh., and Abd Elkawy, M.
- Subjects
SCIENTIFIC method ,MICROSCOPY ,PLASTER ,ULTRAVIOLET radiation ,FERRIC oxide ,MURAL art ,FRESCO painting - Abstract
Yakan House is one of the historical houses in Cairo, dating back to the beginning of the nineteenth century. The house was neglected until its elements deteriorated until it was owned by a person interested in heritage who pledged to preserve it to become a cultural center to revive traditional crafts after architectural restoration. During the architectural restoration, blurred and unclear wall paintings dating back to the era of construction were discovered, and they were covered with a thick layer of mortar. Therefore, the research aims to study the discovered wall paintings and remove the plaster layer that covers them by modern mechanical, chemical and scientific detection methods. It was photographed using infrared (FTIR) and ultraviolet rays, and was examined using light microscopy and examination and analysis electron microscopy (SEM-EDAX).It has been identified that the preparation layer consists of calcite (CaCO
3 ), quartz (SiO2 ) and gypsum (CaSO4 .2H2 O), and that the dark blue color is composed of lapis lazuli, and that the purple color is a result of mixing blue and red together, and that the brown color is a mixture of red with the black. As for the dark yellow color, it consists of iron oxide (goethite). And through the analysis (FTIR) it was found that the adhesive used to bind the coloring material is gum arabic. Then the mural was treated, and this included removing the thick mortar layer with mechanical and chemical cleaning, replacing the damaged layers of preparation, and strengthening and fixing the discovered drawings. [ABSTRACT FROM AUTHOR]- Published
- 2023
- Full Text
- View/download PDF
349. Mid-infrared metabolic imaging with vibrational probes
- Author
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Shi, Lixue, Liu, Xinwen, Shi, Lingyan, Stinson, H Ted, Rowlette, Jeremy, Kahl, Lisa J, Evans, Christopher R, Zheng, Chaogu, Dietrich, Lars EP, and Min, Wei
- Subjects
Biological Sciences ,Biomedical Imaging ,Biotechnology ,2.1 Biological and endogenous factors ,Aetiology ,Animals ,Brain ,Caenorhabditis elegans ,High-Throughput Screening Assays ,Mice ,Neoplasms ,Nonlinear Optical Microscopy ,Single-Cell Analysis ,Spectrophotometry ,Infrared ,Vibration ,Technology ,Medical and Health Sciences ,Developmental Biology ,Biological sciences - Abstract
Understanding metabolism is indispensable in unraveling the mechanistic basis of many physiological and pathological processes. However, in situ metabolic imaging tools are still lacking. Here we introduce a framework for mid-infrared (MIR) metabolic imaging by coupling the emerging high-information-throughput MIR microscopy with specifically designed IR-active vibrational probes. We present three categories of small vibrational tags including azide bond, 13C-edited carbonyl bond and deuterium-labeled probes to interrogate various metabolic activities in cells, small organisms and mice. Two MIR imaging platforms are implemented including broadband Fourier transform infrared microscopy and discrete frequency infrared microscopy with a newly incorporated spectral region (2,000-2,300 cm-1). Our technique is uniquely suited to metabolic imaging with high information throughput. In particular, we performed single-cell metabolic profiling including heterogeneity characterization, and large-area metabolic imaging at tissue or organ level with rich spectral information.
- Published
- 2020
350. Modeling the vibrational couplings of nucleobases.
- Author
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Jiang, Yaoyukun and Wang, Lu
- Subjects
DNA ,Models ,Chemical ,Nucleic Acid Conformation ,RNA ,Spectrophotometry ,Infrared ,Vibration - Abstract
Vibrational spectroscopy, in particular infrared spectroscopy, has been widely used to probe the three-dimensional structures and conformational dynamics of nucleic acids. As commonly used chromophores, the C=O and C=C stretch modes in the nucleobases exhibit distinct spectral features for different base pairing and stacking configurations. To elucidate the origin of their structural sensitivity, in this work, we develop transition charge coupling (TCC) models that allow one to efficiently calculate the interactions or couplings between the C=O and C=C chromophores based on the geometric arrangements of the nucleobases. To evaluate their performances, we apply the TCC models to DNA and RNA oligonucleotides with a variety of secondary and tertiary structures and demonstrate that the predicted couplings are in quantitative agreement with the reference values. We further elucidate how the interactions between the paired and stacked bases give rise to characteristic IR absorption peaks and show that the TCC models provide more reliable predictions of the coupling constants as compared to the transition dipole coupling scheme. The TCC models, together with our recently developed through-bond coupling constants and vibrational frequency maps, provide an effective theoretical strategy to model the vibrational Hamiltonian, and hence the vibrational spectra of nucleic acids in the base carbonyl stretch region directly from atomistic molecular simulations.
- Published
- 2020
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