• Title/Summary/Keyword: Set point

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Prediction of Melting Point for Drug-like Compounds Using Principal Component-Genetic Algorithm-Artificial Neural Network

  • Habibi-Yangjeh, Aziz;Pourbasheer, Eslam;Danandeh-Jenagharad, Mohammad
    • Bulletin of the Korean Chemical Society
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    • v.29 no.4
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    • pp.833-841
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    • 2008
  • Principal component-genetic algorithm-multiparameter linear regression (PC-GA-MLR) and principal component-genetic algorithm-artificial neural network (PC-GA-ANN) models were applied for prediction of melting point for 323 drug-like compounds. A large number of theoretical descriptors were calculated for each compound. The first 234 principal components (PC’s) were found to explain more than 99.9% of variances in the original data matrix. From the pool of these PC’s, the genetic algorithm was employed for selection of the best set of extracted PC’s for PC-MLR and PC-ANN models. The models were generated using fifteen PC’s as variables. For evaluation of the predictive power of the models, melting points of 64 compounds in the prediction set were calculated. Root-mean square errors (RMSE) for PC-GA-MLR and PC-GA-ANN models are 48.18 and $12.77{^{\circ}C}$, respectively. Comparison of the results obtained by the models reveals superiority of the PC-GA-ANN relative to the PC-GA-MLR and the recently proposed models (RMSE = $40.7{^{\circ}C}$). The improvements are due to the fact that the melting point of the compounds demonstrates non-linear correlations with the principal components.

Design of Improved Switch Point Heating System for Low Power and Simplified Equipment (저전력 및 설비간략화를 위한 선로전환기용 융설장치 설계)

  • Jang, Dongwan;Jeon, Taehyun
    • Journal of the Korean Institute of Illuminating and Electrical Installation Engineers
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    • v.27 no.1
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    • pp.61-67
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    • 2013
  • The turnout point system is installed to separate the main rail track from other tracks in rail load stations. It is also important to set up the switch point system to change the direction of the turnout point, to lead and change the direction of tracks. The switch point system can be negatively affected by heavy snow during winter seasons which can cause critical safety problems. Furthermore, the maintenance and repair of the conventional system is prohibitively expensive due to its complexity and high probability of failure. In this paper, an efficient switch point system is proposed which simplifies the equipment structure and lowers the cost for maintenance and repair, while improving safety and performance of the rail road system.

A Study on Secondary School Students' Reasoning Types about Measurement (중.고등학생들의 측정에 대한 추론 유형 분석)

  • Lee, Eun-Mi;Kim, Beom-Ki
    • Journal of The Korean Association For Science Education
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    • v.32 no.2
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    • pp.293-305
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    • 2012
  • The purpose of this study was to analyze the secondary school students' reasoning types in regards to measurement and to get implications for science education. The subjects were 197 middle school students and 200 high school students. The PMQ1 written instrument was used to explore students' ideas. Students' ideas about measurement were classified in two types of point and set reasoning. The reasoning types distribution were analyzed by grade and measurement step such as data collection, data processing, and data comparison. Reasoning types distribution by measurement step indicated that set reasoning type showed high figures in data processing, but point reasoning type appeared in data collection, and data comparison. Set reasoning type increased significantly by grade in data comparison. The majority of students recognized that the true value of the measurand can not be determined.

Influence of Light Intensities on Clothing Behavior and Melatonin Secretion (조도의 차이가 의복착의행동 및 멜라토닌 분비에 미치는 영향)

  • Kim, Hee-Eun;Tokura, Hiromi
    • Fashion & Textile Research Journal
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    • v.6 no.5
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    • pp.613-617
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    • 2004
  • The intent of this study was to determine whether different light exposure could modify the clothing behavior in the evening cold environment or not. Nine female subjects volunteered to this study. In a bright light or a dim light condition, light intensity was controlled 3000 lx or 10 lx respectively. Subjects were introduced to wear various kinds of garments whenever they need to feel comfortable as the room temperature began to decrease. The room temperature was lowered from $30^{\circ}C$ to $15^{\circ}C$ for one hour (21:00 h~22:00 h) and maintained at $15^{\circ}C$ for additional one hour (22:00 h~23:00 h). Subjects stayed in chamber from 08:00 to the next day 07:00. Clothing behavior, core temperature, subjective temperature sensation and melatonin secretion were measured. Most subjects put on the clothing more quickly and more thickerly in the bright light rather than in the dim light condition. The fall of core temperature during night was significantly less under the bright light in the late afternoon, suggesting that the set-point of core temperature has been set at a higher level during the evening and the night, being supported by the less amount of melatonin secretion. Thus, it is concluded that the quicker dressing behavior with thicker clothing in the "Bright" condition is advantageous in evening cold exposure, since it enables the core temperature to reach its set-point value more easily.

T-S fuzzy PID control based on RCGAs for the automatic steering system of a ship (선박자동조타를 위한 RCGA기반 T-S 퍼지 PID 제어)

  • Yu-Soo LEE;Soon-Kyu HWANG;Jong-Kap AHN
    • Journal of the Korean Society of Fisheries and Ocean Technology
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    • v.59 no.1
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    • pp.44-54
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    • 2023
  • In this study, the second-order Nomoto's nonlinear expansion model was implemented as a Tagaki-Sugeno fuzzy model based on the heading angular velocity to design the automatic steering system of a ship considering nonlinear elements. A Tagaki-Sugeno fuzzy PID controller was designed using the applied fuzzy membership functions from the Tagaki-Sugeno fuzzy model. The linear models and fuzzy membership functions of each operating point of a given nonlinear expansion model were simultaneously tuned using a genetic algorithm. It was confirmed that the implemented Tagaki-Sugeno fuzzy model could accurately describe the given nonlinear expansion model through the Zig-Zag experiment. The optimal parameters of the sub-PID controller for each operating point of the Tagaki-Sugeno fuzzy model were searched using a genetic algorithm. The evaluation function for searching the optimal parameters considered the route extension due to course deviation and the resistance component of the ship by steering. By adding a penalty function to the evaluation function, the performance of the automatic steering system of the ship could be evaluated to track the set course without overshooting when changing the course. It was confirmed that the sub-PID controller for each operating point followed the set course to minimize the evaluation function without overshoot when changing the course. The outputs of the tuned sub-PID controllers were combined in a weighted average method using the membership functions of the Tagaki-Sugeno fuzzy model. The proposed Tagaki-Sugeno fuzzy PID controller was applied to the second-order Nomoto's nonlinear expansion model. As a result of examining the transient response characteristics for the set course change, it was confirmed that the set course tracking was satisfactorily performed.

MP2 Basis Set Limit Binding Energy Estimates of Hydrogen-bonded Complexes from Extrapolation-oriented Basis Sets

  • Park, Young-Choon;Lee, Jae-Shin
    • Bulletin of the Korean Chemical Society
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    • v.28 no.3
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    • pp.386-390
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    • 2007
  • By use of a simple two-point extrapolation scheme estimating the correlation energies of the molecules along with the basis sets specifically targeted for extrapolation, we have shown that the MP2 basis set limit binding energies of large hydrogen-bonded complexes can be accurately predicted with relatively small amount of computational cost. The basis sets employed for computation and extrapolation consist of the smallest correlation consistent basis set cc-pVDZ and another basis set made of the cc-pVDZ set plus highest angular momentum polarization functions from the cc-pVTZ set, both of which were then augmented by diffuse functions centered on the heavy atoms except hydrogen in the complex. The correlation energy extrapolation formula takes the (X+1)-3 form with X corresponding to 2.0 for the cc-pVDZ set and 2.3 for the other basis set. The estimated MP2 basis set limit binding energies for water hexamer, hydrogen fluoride pentamer, alaninewater, phenol-water, and guanine-cytosine base pair complexes of nucleic acid by this method are 45.2(45.9), 36.1(37.5), 10.9(10.7), 7.1(6.9), and 27.6(27.7) kcal/mol, respectively, with the values in parentheses representing the reference basis set limit values. A comparison with the DFT results by B3LYP method clearly manifests the effectiveness and accuracy of this method in the study of large hydrogen-bonded complexes.

Process operation improvement methodology based on statistical data analysis (통계적 분석기법을 이용한 공정 운전 향상의 방법)

  • Hwang, Dae-Hee;Ahn, Tae-Jin;Han, Chonghun
    • 제어로봇시스템학회:학술대회논문집
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    • 1997.10a
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    • pp.1516-1519
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    • 1997
  • With disseminationof Distributed Control Systems(DCS), the huge amounts of process operation data could have been available and led to figure out process behaviors better on the statistical basis. Until now, the statistical modeling technology has been susally applied to process monitoring and fault diagnosis. however, it has been also thought that these process information, extracted from statistical analysis, might serve a great opportunity for process operation improvements and process improvements. This paper proposed a general methodolgy for process operation improvements including data analysis, backing up the result of analysis based on the methodology, and the mapping physical physical phenomena to the Principal Components(PC) which is the most distinguished feature in the methodology form traditional statistical analyses. The application of the proposed methodology to the Balst Furnace(BF) process has been presented for details. The BF process is one of the complicated processes, due to the highly nonlinear and correlated behaviors, and so the analysis for the process based on the mathematical modeling has been very difficult. So the statisitical analysis has come forward as a alternative way for the useful analysis. Using the proposed methodology, we could interpret the complicated process, the BF, better than any other mathematical methods and find the direction for process operation improvement. The direction of process operationimprovement, in the BF case, is to increase the fludization and the permeability, while decreasing the effect of tapping operation. These guide directions, with those physical meanings, could save fuel cost and process operator's pressure for proper actions, the better set point changes, in addition to the assistance with the better knowledge of the process. Open to set point change, the BF has a variety of steady state modes. In usual almost chemical processes are under the same situation with the BF in the point of multimode steady states. The proposed methodology focused on the application to the multimode steady state process such as the BF, consequently can be applied to any chemical processes set point changing whether operator intervened or not.

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