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Group Contribution Method 및 Support Vector Regression 기반 모델을 이용한 방향족 화합물 물성치 예측에 관한 연구
강하영,오창보,원용선,유준,이창준,Kang, Ha Yeong,Oh, Chang Bo,Won, Yong Sun,Liu, J. Jay,Lee, Chang Jun 한국안전학회 2021 한국안전학회지 Vol.36 No.1
To simulate a process model in the field of chemical engineering, it is very important to identify the physical properties of novel materials as well as existing materials. However, it is difficult to measure the physical properties throughout a set of experiments due to the potential risk and cost. To address this, this study aims to develop a property prediction model based on the group contribution method for aromatic chemical compounds including benzene rings. The benzene rings of aromatic materials have a significant impact on their physical properties. To establish the prediction model, 42 important functional groups that determine the physical properties are considered, and the total numbers of functional groups on 147 aromatic chemical compounds are counted to prepare a dataset. Support vector regression is employed to prepare a prediction model to handle sparse and high-dimensional data. To verify the efficacy of this study, the results of this study are compared with those of previous studies. Despite the different datasets in the previous studies, the comparison indicated the enhanced performance in this study. Moreover, there are few reports on predicting the physical properties of aromatic compounds. This study can provide an effective method to estimate the physical properties of unknown chemical compounds and contribute toward reducing the experimental efforts for measuring physical properties.
연구 논문 : 적외선 분광분석을 이용한 바이오 에탄올 on-Line용 정량분석법 개발
김형욱 ( Hyeong Uk Kim ),류준형 ( Jun Hyung Ryu ),유준 ( J. Jay Liu ) 한국공업화학회 2012 공업화학 Vol.23 No.1
본 논문에서는 바이오연료 제품 품질 분석의 저가격화와 시간단축, 그리고 궁극적으로 바이오연료 생산 공정의 모니터링 실시간화를 해결하기 위해 적외선 분광분석과 화학계량학(Chemometrics)을 융합한 on-line 분광 모니터링 시스템을 제안하고자 한다. 화학계량학 중 부분최소자승법을 사용하여 적외선 spectrum과 성분 농도 간의 정량분석을 실시하였다. 몇 가지 전처리법과 변수 중요도척도를 이용하여 모델링한 결과 spectrum의 보정, 노이즈 감소, 검량선의 유지보수 등의 측면에서 Savitzky-Golay 전처리가 가장 우수함을 보였다. 본 연구의 결과를 통해 실시간 품질 측정뿐만 아니라 하나의 분광분석 장치로 여러 성분들의 동시 측정이 가능함을 확인함으로써 비용의 절감도 예상된다. 뿐만 아니라 결정계수 R 2이 0.99 이상으로 실험실분석의 대체도 가능하다. This paper proposes a new methodology for the real-time on-line quality monitoring of biofuel processes through the integration of infrared spectroscopy and chemometrics. A method of Partial Least Squares (PLS) in Chemometrics is employed for quantitative analysis of key components in bioethanol products. After a number of preprocessing methods and variable importance in projection (VIP) are used, Savitzky-Golay method showed the best performance in terms of spectrum correction, noise reduction, and model maintenance. The proposed method allows us to economically forecast the concentration of multiple impurities encountered with the production of bioethanol. The proposed system is also accurate enough (R 2 > 0.99) to replace the laboratory analysis.