• 한국우주과학회:학술대회논문집(한국우주과학회보)
• /
• 한국우주과학회 2007년도 한국우주과학회보 제16권1호
• /
• pp.52-52
• /
• 2007

• 분석과학
• /
• 제24권6호
• /
• pp.533-543
• /
• 2011

hERG (human ether-a-go-go related gene) 이온채널은 심장 재분극의 중요 요소이며 이 채널의 저해제는 부정맥과 돌연사를 유발할 수 있다. 따라서, 신약개발과정에서 후보물질이 hERG 이온채널의 잠재적인 저해제일 경우에는 심장독성 부작용을 유발하므로, 이를 최소화하고자 많은 노력이 집중되고 있다. 본 연구는 HEK(인간 배아 신장)세포에서 얻은 202개 유기화합물의 $IC_{50}$ 데이터를 이용하여 2차원 구조-활성의 정량적 관계(2D-QSAR)방법으로 예측하는 모델을 개발하였다. hERG이온채널 저해제의 기계 학습방법으로는 다중선형회귀(Multiple Linear Regression), 서포트 벡터 머신(Support Vector Machine: SVM)방법과 인공신경망(Artificial Neural Network)방법이며, 교차검증을 적용한 모집단 기반 전진선택(forward selection)방법과 결합하여 각 학습모델에 적합한 최적의 표현자들을 결정하였다. 가장 우수한 방법은 14종의 표현자를 사용한 인공신경망방법($R^2_{CV}$=0.617, RMSECV=0.762, MAECV=0.583)이었고, 다중선형회귀방법을 통해서 hERG이온채널 저해물질의 구조적 특징과 수용체와의 상호작용을 설명할 수 있다. QSAR모델의 검증은 교차검증과 Y-scrambling test방법으로 수행하였다.

• 분석과학
• /
• 제29권5호
• /
• pp.234-241
• /
• 2016

비글견 혈장 중 arsenite (As(III)), arsenate (As(V)), dimethylarsinic acid (DMA)와 monomethylarsonic acid (MMA)를 정량하기 위한 분석법의 유효성을 검증하기 위하여 본 연구를 수행하였다. 비소를 종 분리하기 위하여 액체크로마토그래피 (HPLC) 와 결합된 유도결합 플라즈마 질량분석기 (ICP/MS) 를 사용하였으며, 비소를 정량하는 검출기에서 스펙트럼 간섭을 최소화하기 위하여 산소(O₂)를 반응기체로 하는 DRC (dynamic reaction cell)모드를 이용하였다. 분석법의 유효성을 검증하는 항목으로 선택성, 직선성, 정확성, 정밀성, 생체시료효과, 회수율, 시스템 적합성, 희석의 타당성과 안정성 실험을 실시하였다. 선택성의 결과 정량에 방해되는 피크는 없는 것으로 확인 되었으며, 정량범위에서 평균 상관계수가 0.999 이상의 좋은 직선성을 보였다. 최저정량한계는 As(III), As(V)와 DMA는 5 ng/mL이였고, MMA는 20 ng/mL이였다. 생체시료의 영향, 시스템 적합성 과 회수율 항목을 통해 정량성에 대한 영향이 없음을 확인하여 비글견 혈장 중 비소 종을 분리하여 정량하는 분석법의 유효성을 검증하였다. 따라서 본 연구에서 제시한 분석법은 건강에 유해한 비소의 농도를 정량 및 평가하는데 적용될 것이다.

• Computers and Concrete
• /
• 제15권5호
• /
• pp.807-831
• /
• 2015

In the previous analytical studies on 2D reinforced concrete (RC) beam-column joints, the modified compression field theory (MCFT) and the strut-and-tie method (STM) are usually employed. In this paper, the limitations of these analytical models for RC joint applications are reviewed. Essentially for predictions of RC joint shear behaviour, the MCFT is not applicable, while the STM can only predict the ultimate shear strength. To eliminate these limitations, an improved STM is derived and applied to some commonly encountered 2D joints, viz., interior and exterior joints, subjected to monotonic loading. Compared with the other STMs, the most attracting novelty of the proposed improved STM is that all critical stages of the shear stress-strain relationships for RC joints can be predicted, which cover the stages characterized by concrete cracking, transverse reinforcement yielding and concrete strut crushing. For validation and demonstration of superiority, the shear stress-strain relationships of interior and exterior RC beam-column joints from published experimental studies are employed and compared with the predictions by the proposed improved STM and other widely-used analytical models, such as the MCFT and STM.

• Structural Engineering and Mechanics
• /
• 제64권3호
• /
• pp.311-321
• /
• 2017

This paper presents the details of analytical studies carried out towards the prediction of flexural capacity and load-deflection behaviour of Laced Steel-Concrete Composite (LSCC) beams. Analytical expressions for flexural capacity of the beams are derived in accordance with the basic principles of conventional Reinforced Concrete (RC) beams, but incorporated with relevant modifications to account for the composite nature of the cross-section. The ultimate flexural capacity of the two LSCC beams predicted using the derived expressions is found to be approximately 20% lower than those obtained due to measurement from experiments. Further to these, two simple methods are also proposed on the basis of unit load method and equivalent steel beam method to determine the non-linear load-deflection response of the LSCC beams for monotonic loading. Upon validation of the proposed methods by comparing the predicted responses with those of experiments and finite element analysis, it is found that the methods are useful to find nonlinear response of such composite beams.

• Mass Spectrometry Letters
• /
• 제6권3호
• /
• pp.75-79
• /
• 2015

Suitable analytical procedures for the bulk analysis of ultra-trace amounts of uranium and plutonium have been developed using multi-collector inductively coupled mass spectrometry (MC-ICP-MS). The quantification and determination of the isotopic ratios of uranium and plutonium in three simulated swipe samples, a swipe blank, and a process blank were performed to validate the analytical performance. The analytical results for the simulated swipe samples were in good agreement with the certified values, based on the measurement quality goals for the analysis of bulk environmental samples recommended by the International Atomic Energy Agency (IAEA)

• Structural Engineering and Mechanics
• /
• 제72권1호
• /
• pp.31-41
• /
• 2019

Structural integrity assessment of piping components is of paramount important for remaining life prediction, residual strength evaluation and for in-service inspection planning. For accurate prediction of these, a reliable fracture parameter is essential. One of the fracture parameters is stress intensity factor (SIF), which is generally preferred for high strength materials, can be evaluated by using linear elastic fracture mechanics principles. To employ available analytical and numerical procedures for fracture analysis of piping components, it takes considerable amount of time and effort. In view of this, an alternative approach to analytical and finite element analysis, a model based on relevance vector machine (RVM) is developed to predict SIF of part through crack of a piping component under fatigue loading. RVM is based on probabilistic approach and regression and it is established based on Bayesian formulation of a linear model with an appropriate prior that results in a sparse representation. Model for SIF prediction is developed by using MATLAB software wherein 70% of the data has been used for the development of RVM model and rest of the data is used for validation. The predicted SIF is found to be in good agreement with the corresponding analytical solution, and can be used for damage tolerant analysis of structural components.

• Smart Structures and Systems
• /
• 제5권6호
• /
• pp.613-632
• /
• 2009

The present paper is concerned with the design of a proper patch actuator network in order to track a desired displacement of the sidewalls of a one-storey frame structure; both, for the static and the dynamic case. Weights for each patch of the actuator network found in our previous work were based on beam theory; in the present paper a refinement of these weights by modeling the sidewalls of the frame structure as thin plates is presented. For the sake of calculating the refined weights approximate solutions of the plate equations are calculated by an extended Galerkin method. The solutions based on the analytical plate model are compared with three-dimensional Finite Element results computed in the commercially available code ANSYS. The patch actuator network is put into practice by means of four piezoelectric patches attached to each of the two sidewalls of the frame structures, to which electric voltages proportional to the analytically refined patch weights are applied. Analytical and numerical results coincide very well over a broad frequency range.

• Nuclear Engineering and Technology
• /
• 제49권3호
• /
• pp.562-568
• /
• 2017

Background: The chemical characterization of metallic alloys and oxides is conventionally carried out by wet chemical analytical methods and/or instrumental methods. Instrumental neutron activation analysis (INAA) is capable of analyzing samples nondestructively. As a part of a chemical quality control exercise, Zircaloys 2 and 4, nimonic alloy, and zirconium oxide samples were analyzed by two INAA methods. The samples of alloys and oxides were also analyzed by inductively coupled plasma optical emission spectroscopy (ICP-OES) and direct current Arc OES methods, respectively, for quality assurance purposes. The samples are important in various fields including nuclear technology. Methods: Samples were neutron irradiated using nuclear reactors, and the radioactive assay was carried out using high-resolution gamma-ray spectrometry. Major to trace mass fractions were determined using both relative and internal monostandard (IM) NAA methods as well as OES methods. Results: In the case of alloys, compositional analyses as well as concentrations of some trace elements were determined, whereas in the case of zirconium oxides, six trace elements were determined. For method validation, British Chemical Standard (BCS)-certified reference material 310/1 (a nimonic alloy) was analyzed using both relative INAA and IM-NAA methods. Conclusion: The results showed that IM-NAA and relative INAA methods can be used for nondestructive chemical quality control of alloys and oxide samples.

• 한국근적외분광분석학회:학술대회논문집
• /
• 한국근적외분광분석학회 2001년도 NIR-2001
• /
• pp.3114-3114
• /
• 2001

During the last years phytochemistry and phytopharmaceutical applications have developed rapidly and so there exists a high demand for faster and more efficient analysis techniques. Therefore we have established a near infrared transflectance spectroscopy (NIRS) method that allows a qualitative and quantitative determination of new polyphenolic pharmacological active leading compounds within a few seconds. As the NIR spectrometer has to be calibrated the compound of interest has at first to be characterized by using one or other a combination of chromatographic or electrophoretic separation techniques such as thin layer chromatography (TLC), high performance liquid chromatography (HPLC), capillary electrophoresis (CE), gas chromatography (GC) and capillary electrochromatography (CEC). Both structural elucidation and quantitative analysis of the phenolic compound is possible by direct coupling of the mentioned separation methods with a mass spectrometer (GC-MS, LC-MS/MS, CE-MS, CEC-MS) and a NMR spectrometer (LC-NMR). Furthermore the compound has to be isolated (NPLC, MPLC, prep. TLC, prep. HPLC) and its structure elucidated by spectroscopic techniques (UV, IR, HR-MS, NMR) and chemical synthesis. After that HPLC can be used to provide the reference data for the calibration step of the near infrared spectrometer. The NIRS calibration step is time consuming, which is compensated by short analysis times. After validation of the established NIRS method it is possible to determine the polyphenolic compound within seconds which allows to raise the efficiency in quality control and to reduce costs especially in the phytopharmaceutical industry.