• Title/Summary/Keyword: Molecular structures

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Denoising Autoencoder based Noise Reduction Technique for Raman Spectrometers for Standoff Detection of Chemical Warfare Agents (비접촉식 화학작용제 탐지용 라만 분광계를 위한 Denoising Autoencoder 기반 잡음제거 기술)

  • Lee, Chang Sik;Yu, Hyeong-Geun;Park, Jae-Hyeon;Kim, Whimin;Park, Dong-Jo;Chang, Dong Eui;Nam, Hyunwoo
    • Journal of the Korea Institute of Military Science and Technology
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    • v.24 no.4
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    • pp.374-381
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    • 2021
  • Raman spectrometers are studied and developed for the military purposes because of their nondestructive inspection capability to capture unique spectral features induced by molecular structures of colorless and odorless chemical warfare agents(CWAs) in any phase. Raman spectrometers often suffer from random noise caused by their detector inherent noise, background signal, etc. Thus, reducing the random noise in a measured Raman spectrum can help detection algorithms to find spectral features of CWAs and effectively detect them. In this paper, we propose a denoising autoencoder for Raman spectra with a loss function for sample efficient learning using noisy dataset. We conduct experiments to compare its effect on the measured spectra and detection performance with several existing noise reduction algorithms. The experimental results show that the denoising autoencoder is the most effective noise reduction algorithm among existing noise reduction algorithms for Raman spectrum based standoff detection of CWAs.

Qualitative Analysis for Metabolites of Pharmaceuticals Formed in Daphnia magna and Gammarus pulex Using Liquid Chromatogram-High Resolution Mass Spectrometry (LC-HRMS) (LC-HRMS를 이용한 Daphnia magna 및 Gammarus pulex 생체내 의약품 대사체 정성분석)

  • Jeon, Junho
    • Journal of Environmental Analysis, Health and Toxicology
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    • v.21 no.4
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    • pp.243-251
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    • 2018
  • Pharmaceuticals in wastewater effluents have been recognized as emerging pollutants threatening freshwater organisms. To extend understanding for bioaccumulation and toxicity in those organisms, information on biotransformation products (or metabolites) and their metabolic pathway are crucial. The aim of the present study is to identify and elucidate metabolites of pharmaceuticals formed in exposed organisms using suspect and nontarget screening approach using LC-HRMS. As the target pharmaceuticals, carbamazepine, ketoprofen, metoprolol, propranolol, and verapamil were selected whereas Daphnia magna and Gammarus pulex were used as test organisms. After 24h exposure, metabolites formed in the organisms were identified using LC-HRMS. The structures of metabolites were elucidated via analysis of MS/MS fragment pattern and the comparison with fragment database. As the results, a total of 10 metabolites were identified for 5 parent compounds (C253/C356 for carbamazepine, K211 for ketoprofen, M256 for metoprolol, P218/P276/P306 for propranolol, V196/V291/V441 for verapamil). Among them, the presence of C253 and V291 was confirmed using standard materials. Most of the identified metabolites were formed through oxidative reactions such as hydroxylation, N-demethylation, and dealkylation. Cysteine conjugation (phase II reaction) metabolite (C356) for carbamazepine was found in daphnia. The metabolic pathway of verapamil showed similar metabolic pathways and metabolic pathways for both species. Although the toxicological information on the identified metabolites could not be confirmed, the molecular structure information of the proposed metabolites can be used for future evaluation and prediction of toxicity.

Usefulness of Brain Phantom Made by Fused Filament Fabrication Type 3D Printer (적층 제조형 방식의 3D 프린터로 제작한 뇌 팬텀의 유용성)

  • Lee, Yong-Ki;Ahn, Sung-Min
    • Journal of radiological science and technology
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    • v.43 no.6
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    • pp.453-460
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    • 2020
  • The price of the Brain phantom (Hoffman 3D brain phantom) used in nuclear medicine is quite expensive, it is difficult to be purchased by a medical institution or an educational institution. Therefore, the purpose of present research is to produce a low-price 3D brain phantom and evaluate its usefulness by using a 3D printer capable of producing 3D structures. The New 3D brain phantom consisted of 36 slices 0.7 mm thick and 58 slices 1.5 mm thick. A 0.7 mm thick slice was placed between 1. 5 mm thick slices to produce a composite slice. ROI was set at the gray matter and white matter scanned with CT to measure and compare the HU, in order to verify the similarity between PLA which was used as the material for the New 3D brain phantom and acrylic which was used as the material for Hoffman 3D brain phantom. As a result of measuring the volume of each Phantom, the error rate was 3.2% and there was no difference in the signal intensity in five areas. However, there was a significant difference in the average values of HU which was measured at the gray and white matter to verify the similarity between PLA and acrylic. By reproducing the previous Hoffman 3D brain phantom with a 100 times less cost, I hope this research could contribute to be used as the fundamental data in the areas of 3D printer, nuclear medicine and molecular imaging and to increasing the distribution rate of 3D brain phantom.

Carbon Source Affects Synthesis, Structures, and Activities of Mycelial Polysaccharides from Medicinal Fungus Inonotus obliquus

  • He, Huihui;Li, Yingying;Fang, Mingyue;Li, Tiantian;Liang, Yunxiang;Mei, Yuxia
    • Journal of Microbiology and Biotechnology
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    • v.31 no.6
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    • pp.855-866
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    • 2021
  • The effects of various carbon sources on mycelial growth and polysaccharide synthesis of the medicinal fungus Inonotus obliquus in liquid fermentation were investigated. After 12-d fermentation, mycelial biomass, polysaccharide yield, and polysaccharide content were significantly higher in Glc+Lac group (glucose and lactose used as combined carbon source) than in other groups. Crude polysaccharides (CIOPs) and the derivative neutral polysaccharides (NIOPs) were obtained from mycelia fermented using Glc, fructose (Fru), Lac, or Glc+Lac as carbon source. Molecular weights of four NIOPs (termed as NIOPG, NIOPF, NIOPL, and NIOPGL) were respectively 780.90, 1105.00, 25.32, and 10.28 kDa. Monosaccharide composition analyses revealed that NIOPs were composed of Glc, Man, and Gal at different molar ratios. The NIOPs were classified as α-type heteropolysaccharides with 1→2, 1→3, 1→4, 1→6 linkages in differing proportions. In in vitro cell proliferation assays, viability of RAW264.7 macrophages was more strongly enhanced by NIOPL or NIOPGL than by NIOPG or NIOPF, and proliferation of HeLa or S180 tumor cells was more strongly inhibited by NIOPG or NIOPGL than by NIOPF or NIOPL, indicating that immune-enhancing and anti-tumor activities of NIOPs were substantially affected by carbon source. qRT-PCR analysis revealed that expression levels of phosphoglucose isomerase (PGI) and UDP-Glc 4-epimerase (UGE), two key genes involved in polysaccharide synthesis, varied depending on carbon source. Our findings, taken together, clearly demonstrate that carbon source plays an essential role in determining structure and activities of I. obliquus polysaccharides by regulating expression of key genes in polysaccharide biosynthetic pathway.

Large cylindrical deflection analysis of FG carbon nanotube-reinforced plates in thermal environment using a simple integral HSDT

  • Djilali, Nassira;Bousahla, Abdelmoumen Anis;Kaci, Abdelhakim;Selim, Mahmoud M.;Bourada, Fouad;Tounsi, Abdeldjebbar;Tounsi, Abdelouahed;Benrahou, Kouider Halim;Mahmoud, S.R.
    • Steel and Composite Structures
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    • v.42 no.6
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    • pp.779-789
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    • 2022
  • This work presents a non-linear cylindrical bending analysis of functionally graded plate reinforced by single-walled carbon nanotubes (SWCNTs) in thermal environment using a simple integral higher-order shear deformation theory (HSDT). This theory does not require shear correction factors and the transverse shear stresses vary parabolically through the thickness. The material properties of SWCNTs are assumed to be temperature-dependent and are obtained from molecular dynamics simulations. The material properties of functionally graded carbon nanotube-reinforced composites (FG-CNTCRs) are considered to be graded in the thickness direction, and are estimated through a micromechanical model. The non-linear strain-displacement relations in the Von Karman sense are used to study the effect of geometric non-linearity and the solution is obtained by minimization of the total potential energy. The numerical illustrations concern the nonlinear bending response of FG-CNTRC plates under different sets of thermal environmental conditions, from which results for uniformly distributed CNTRC plates are obtained as benchmarks.

Bending of axially functionally graded carbon nanotubes reinforced composite nanobeams

  • Ahmed Drai;Ahmed Amine Daikh;Mohamed Oujedi Belarbi;Mohammed Sid Ahmed Houari;Benoumer Aour;Amin Hamdi;Mohamed A. Eltaher
    • Advances in nano research
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    • v.14 no.3
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    • pp.211-224
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    • 2023
  • This work presents a modified analytical model for the bending behavior of axially functionally graded (AFG) carbon nanotubes reinforced composite (CNTRC) nanobeams. New higher order shear deformation beam theory is exploited to satisfy parabolic variation of shear through thickness direction and zero shears at the bottom and top surfaces.A Modified continuum nonlocal strain gradient theoryis employed to include the microstructure and the geometrical nano-size length scales. The extended rule of the mixture and the molecular dynamics simulations are exploited to evaluate the equivalent mechanical properties of FG-CNTRC beams. Carbon nanotubes reinforcements are distributed axially through the beam length direction with a new power graded function with two parameters. The equilibrium equations are derived with associated nonclassical boundary conditions, and Navier's procedure are used to solve the obtained differential equation and get the response of nanobeam under uniform, linear, or sinusoidal mechanical loadings. Numerical results are carried out to investigate the impact of inhomogeneity parameters, geometrical parameters, loadings type, nonlocal and length scale parameters on deflections and stresses of the AFG CNTRC nanobeams. The proposed model can be used in the design and analysis of MEMS and NEMS systems fabricated from carbon nanotubes reinforced composite nanobeam.

Ginseng polysaccharides: Potential antitumor agents

  • Ruizhi, Tao;Keqin, Lu;Gangfan, Zong;Yawen, Xia;Hongkuan, Han;Yang, Zhao;Zhonghong, Wei;Yin, Lu
    • Journal of Ginseng Research
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    • v.47 no.1
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    • pp.9-22
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    • 2023
  • As a famous herbal medicine in China and Asia, ginseng (Panax ginseng C. A. Meyer) is also known as the "King of All Herbs" and has long been used in medicine and healthcare. In addition to the obvious biological activities of ginsenosides, ginseng polysaccharides (GPs) exhibit excellent antitumor, antioxidant stress, and immunomodulatory effects. In particular, GPs can exert an antitumor effect and is a potential immunomodulator. However, due to the complexity and diversity in the structures and components of GPs, their specific physicochemical properties, and underlying mechanisms remain unclear. In this article, we have summarized the factors influencing the antitumor activity of GPs and their mechanism of action, including the stimulation of the immune system, regulation of the gut microbiota, and direct action on tumor cells

Adhesive Area Detection System of Single-Lap Joint Using Vibration-Response-Based Nonlinear Transformation Approach for Deep Learning (딥러닝을 이용하여 진동 응답 기반 비선형 변환 접근법을 적용한 단일 랩 조인트의 접착 면적 탐지 시스템)

  • Min-Je Kim;Dong-Yoon Kim;Gil Ho Yoon
    • Journal of the Computational Structural Engineering Institute of Korea
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    • v.36 no.1
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    • pp.57-65
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    • 2023
  • A vibration response-based detection system was used to investigate the adhesive areas of single-lap joints using a nonlinear transformation approach for deep learning. In industry or engineering fields, it is difficult to know the condition of an invisible part within a structure that cannot easily be disassembled and the conditions of adhesive areas of adhesively bonded structures. To address these issues, a detection method was devised that uses nonlinear transformation to determine the adhesive areas of various single-lap-jointed specimens from the vibration response of the reference specimen. In this study, a frequency response function with nonlinear transformation was employed to identify the vibration characteristics, and a virtual spectrogram was used for classification in convolutional neural network based deep learning. Moreover, a vibration experiment, an analytical solution, and a finite-element analysis were performed to verify the developed method with aluminum, carbon fiber composite, and ultra-high-molecular-weight polyethylene specimens.

Physical modeling of dust polarization spectrum by RAT alignment and disruption

  • Lee, Hyeseung;Hoang, Thiem
    • The Bulletin of The Korean Astronomical Society
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    • v.46 no.2
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    • pp.38.1-38.1
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    • 2021
  • Dust polarization depends on the physical and mechanical properties of dust, as well as the properties of local environments. To understand how dust polarization varies with grain mechanical properties and the local environment, in this paper, we model the wavelength-dependence polarization of starlight and polarized dust emission by aligned grains by simultaneously taking into account grain alignment and rotational disruption by radiative torques (RATs). We explore a wide range of the local radiation field and grain mechanical properties characterized by tensile strength. We find that the maximum polarization and the peak wavelength shift to shorter wavelengths as the radiation strength U increases due to the enhanced alignment of small grains. Grain rotational disruption by RATs tends to decrease the optical-near infrared polarization but increases the ultraviolet polarization of starlight due to the conversion of large grains into smaller ones. In particular, we find that the submillimeter (submm) polarization degree at 850㎛(P850) does not increase monotonically with the radiation strength or grain temperature (Td), but it depends on the tensile strength of grain materials. Our physical model of dust polarization can be tested with observations toward star-forming regions or molecular clouds irradiated by a nearby star, which have higher radiation intensity than the average interstellar radiation field. Finally, we compare our predictions of the P850-Td relationship with Planck data and find that the observed decrease of P850 with Td can be explained when grain disruption by RATs is accounted for, suggesting that interstellar grains unlikely to have a compact structure but perhaps a composite one. The variation of the submm polarization with U (or Td)can provide a valuable constraint on the internal structures of cosmic dust

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Alpha-Glucosidase Inhibitory Activity of Saponins Isolated from Vernonia gratiosa Hance

  • Pham Van Cong;Hoang Le Tuan Anh;Le Ba Vinh;Yoo Kyong Han;Nguyen Quang Trung;Bui Quang Minh;Ngo Viet Duc;Tran Minh Ngoc;Nguyen Thi Thu Hien;Hoang Duc Manh;Le Thi Lien;Ki Yong Lee
    • Journal of Microbiology and Biotechnology
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    • v.33 no.6
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    • pp.797-805
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    • 2023
  • Species belonging to the Vernonia (Asteraceae), the largest genus in the tribe Vernonieae (consisting of about 1,000 species), are widely used in food and medicine. These plants are rich sources of bioactive sesquiterpene lactones and steroid saponins, likely including many as yet undiscovered chemical components. A phytochemical investigation resulted in the separation of three new stigmastane-type steroidal saponins (1 - 3), designated as vernogratiosides A-C, from whole plants of V. gratiosa. Their structures were elucidated based on infrared spectroscopy (IR), one-dimensional (1D) and two-dimensional nuclear magnetic resonance (2D NMR), high-resolution electrospray ionization mass spectrometry (HR-ESI-MS), and electronic circular dichroism analyses (ECD), as well as chemical reactivity. Molecular docking analysis of representative saponins with α-glucosidase inhibitory activity was performed. Additionally, the intended substances were tested for their ability to inhibit α-glucosidase activity in a laboratory setting. The results suggested that stigmastane-type steroidal saponins from V. gratiosa are promising candidate antidiabetic agents.