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Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 221-236 doi: 10.1007/s11705-021-2061-y

摘要： To study the dynamic behavior of a process, time-resolved data are collected at different time instants during each of a series of experiments, which are usually designed with the design of experiments or the design of dynamic experiments methodologies. For utilizing such time-resolved data to model the dynamic behavior, dynamic response surface methodology (DRSM), a data-driven modeling method, has been proposed. Two approaches can be adopted in the estimation of the model parameters: stepwise regression, used in several of previous publications, and Lasso regression, which is newly incorporated in this paper for the estimation of DRSM models. Here, we show that both approaches yield similarly accurate models, while the computational time of Lasso is on average two magnitude smaller. Two case studies are performed to show the advantages of the proposed method. In the first case study, where the concentrations of different species are modeled directly, DRSM method provides more accurate models compared to the models in the literature. The second case study, where the reaction extents are modeled instead of the species concentrations, illustrates the versatility of the DRSM methodology. Therefore, DRSM with Lasso regression can provide faster and more accurate data-driven models for a variety of organic synthesis datasets.

关键词： data-driven modeling     pharmaceutical organic synthesis     Lasso regression     dynamic response surface methodology    

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工程管理方法论

何继善,徐长山,王青娥,郭峰

《中国工程科学》 2014年 第16卷 第10期   页码 4-9

摘要：

本文按三个层次构建工程管理方法论的框架体系：工程管理哲学方法论、工程管理一般方法论和工程管理具体方法论。将实事求是方法、矛盾分析方法、知行统一方法、真理尺度和价值尺度统一方法和辩证思维方法作为工程管理哲学方法论的主要方法。工程管理一般方法论以系统科学方法、信息科学方法和数学方法为代表。案例研究方法等九种方法则是工程管理具体方法论的主要方法。这种框架不是绝对的，如系统工程方法和项目管理方法都向三个层次延伸。

关键词： 工程管理方法论     哲学方法论     一般方法论     具体方法论    

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of a combined approach for improvement and optimization of karanja biodiesel using response surface methodology

Sunil DHINGRA, Gian BHUSHAN, Kashyap Kumar DUBEY

《能源前沿（英文）》 2013年 第7卷 第4期   页码 495-505 doi: 10.1007/s11708-013-0267-5

摘要： This paper described the production of karanja biodiesel using response surface methodology (RSM) and genetic algorithm (GA). The optimum combination of reaction variables were analyzed for maximizing the biodiesel yield. The yield obtained by the RSM was 65% whereas the predicted value was 70%. The mathematical regression model proposed from the RSM was coupled with the GA. By using this technique, 90% of the yield was obtained at a molar ratio of 38, a reaction time of 8 hours, a reaction temperature of 40 oC, a catalyst concentration of 2% oil, and a mixing speed of 707 r/min. The yield produced was closer to the predicted value of 94.2093%. Hence, 25% of the improvement in the biodiesel yield was reported. Moreover the different properties of karanja biodiesel were found closer to the American Society for Testing & Materials (ASTM) standard of biodiesel.

关键词： optimization of karanja biodiesel     genetic algorithm (GA)     response surface methodology (RSM)     percentage improvement in the biodiesel yield     properties of biodiesel    

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Rethinking the tendering frameworks of construction contractors in the context of a soft systems methodology

Stephen URQUHART, Andrew WHYTE

《工程管理前沿（英文）》 2018年 第5卷 第3期   页码 369-380 doi: 10.15302/J-FEM-2018019

摘要：

Limited research has been conducted on the internal tendering procedures (ITP) of construction contractors because of the commercially sensitive and confidential nature of the subject matter. This limitation explains the reluctance of contractors to undergo interviews. Existing research (outside bid/no-bid and margin decision factor identification and subsequent decision modeling development) only begins to provide insights into key tendering stages, particularly around risk assessments and corporate review processes. Early research suggested one to three review stages. However, when considering the whole work procurement process from prospect identification to contract execution, five to seven series of reviews can be arguably applied by some contractors, wherein some reviews stepped through several layers of internal senior management. Tendering processes were presented as flowchart models that traditionally follow “hard” system (rectangular shapes and straight line arrows) steps, which suggest that a precise process also leads to precise results. However, given that contractors do not win every tender they submit, the process is less precise than that suggested in rigidly structured flowcharts. Twenty-five detailed semi-structured interviews were held with purposely selected high-profile publicly and privately owned construction companies in Australia with significantly varied turnovers. Analyses show that contractors are concerned about the negative effects of increasing corporate governance demands, with many stating that people involved are the most critical element to tendering success. A new way of presenting the ITP of contractors is assessed using a soft systems methodology (SSM) approach. SSM offers an alternative way of considering human interaction challenges within the ITP of contractors, which needs to be tested with the industry. The format graphics of SSM guidelines are presented as a way of offering contractors a different approach, which may assist individuals who are looking to re-structure their tendering activities in a more humanistic and less rigid procedural approach.

关键词： contractor     corporate governance     humanistic     risk     soft systems methodology     tendering procedures    

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Exploring the methodology and application of clinical pathway in evidence-based Chinese medicine

Sicheng Wang, He Yu, Jianping Liu, Baoyan Liu

《医学前沿（英文）》 2011年 第5卷 第2期   页码 157-162 doi: 10.1007/s11684-011-0128-8

摘要： At present, clinical pathway has become one of the most important health care reform measures in many countries. In this study, the authors introduced basic concepts and explored the application of the clinical pathway of evidence-based Chinese medicine incorporated with the methodology from the concepts of management, evidence-based medicine, operational research and health economics. Such concepts provide examples and experiences, on which the application of clinical pathway in Chinese medicine practice in China can be based.

关键词： evidence-based medicine     clinical pathway     methodology     concept     technical difficulty    

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Optimization of the O/HO process with response surface methodology for pretreatment of mother liquor

《环境科学与工程前沿（英文）》 2021年 第15卷 第4期 doi: 10.1007/s11783-020-1371-5

摘要：

• Real ML-GFW with high salinity and high organics was degraded by O3/H2O2 process.

关键词： High salinity     High organic matters     Gas field wastewater     O3/H2O2     Response surface methodology    

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A conceptual methodology for simultaneous optimization of water and heat with non-isothermal mixing

Yanlong Hou, Wanni Xie, Zhenya Duan, Jingtao Wang

《化学科学与工程前沿（英文）》 2017年 第11卷 第2期   页码 154-165 doi: 10.1007/s11705-016-1593-z

摘要： A new conceptual methodology is proposed to simultaneously integrate water allocation and energy networks with non-isothermal mixing. This method employs a simultaneous model and includes two design steps. In the first step, the water allocation network (WAN), which could achieve the targets of saving water and energy, is obtained by taking account the temperature factor into the design procedure. The optimized targets of both freshwater and energy are reached at this step which ensures this approach is a simultaneous one. In the second step, based on the obtained WAN, the whole water allocation and heat exchange network (WAHEN) is combined with the non-isothermal mixing to reduce the number of heat exchangers. The thus obtained WAHEN can achieve three optimization targets (minimization of water, energy and the number of heat exchangers). Furthermore, the effectivity of our method has been demonstrated by solving two literature examples.

关键词： simultaneous integration     non-isothermal mixing     multi-target optimization     water and energy networks    

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A highly efficient methodology for the preparation of

Yongxin Zhang, Shucheng Wang, Yaodong Huang

《化学科学与工程前沿（英文）》 2021年 第15卷 第3期   页码 679-686 doi: 10.1007/s11705-020-1979-9

摘要： A convenient and highly efficient method is described for the synthesis of -methoxycarbazole derivatives, including those with sterically demanding, benzannulated, or strongly electron-donating or -withdrawing substituents. Various -methoxycarbazole derivatives were directly prepared in good-to-moderate yields by the Pd (dba) CHCl /9,9-dimethyl-4,5-bis(diphenylphosphino)xanthene-catalyzed reactions of the corresponding dibromobiphenyl compounds and methoxya-mine. Based on this methodology, the first total synthesis of 3,3′-[oxybis(methylene)]bis(9-methoxy-9 -carbazole), an antimicrobial dimeric carbazole alkaloid previously isolated from the stem bark of , was achieved in 18% yield over seven steps from 1,2-dibromobenzene.

关键词： N-methoxyl carbazole     dimeric N-methoxyl carbazole     alkaloid     total synthesis     double N-arylation of methoxyamine    

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Complex Financial Information System Engineering Management from the Perspective of Meta-synthesis Methodology—with

Hong-feng Chai,Quan Sun

《工程管理前沿（英文）》 2016年 第3卷 第4期   页码 404-413 doi: 10.15302/J-FEM-2016037

摘要： The paper empirically studies the engineering practices of the national currency circulation information system-China Union Pay’s Bankcard Information Exchange System. By integrating the meta-synthesis methodology and the financial information system engineering, the paper proposes basic principles and processes of the giant and complex financial information system engineering management, and further explores its paradigm and toolkit.

关键词： financial information system     meta-synthesis methodology     bank card     information exchange    

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Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

《化学科学与工程前沿（英文）》 2022年 第16卷 第4期   页码 523-535 doi: 10.1007/s11705-021-2083-5

摘要： Solubility has been widely regarded as a fundamental property of small molecule drugs and drug candidates, as it has a profound impact on the crystallization process. Solubility prediction, as an alternative to experiments which can reduce waste and improve crystallization process efficiency, has attracted increasing attention. However, there are still many urgent challenges thus far. Herein we used seven descriptors based on understanding dissolution behavior to establish two solubility prediction models by machine learning algorithms. The solubility data of 120 active pharmaceutical ingredients (APIs) in ethanol were considered in the prediction models, which were constructed by random decision forests and artificial neural network with optimized data structure and model accuracy. Furthermore, a comparison with traditional prediction methods including the modified solubility equation and the quantitative structure-property relationships model was carried out. The highest accuracy shown by the testing set proves that the ML models have the best solubility prediction ability. Multiple linear regression and stepwise regression were used to further investigate the critical factor in determining solubility value. The results revealed that the API properties and the solute-solvent interaction both provide a nonnegligible contribution to the solubility value.

关键词： solubility prediction     machine learning     artificial neural network     random decision forests    

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diesel engine operating on different water in diesel emulsion fuels: optimization using response surface methodology

Seyed Saeed HOSEINI, Mohammad Amin SOBATI

《能源前沿（英文）》 2019年 第13卷 第4期   页码 636-657 doi: 10.1007/s11708-019-0646-7

摘要： The nitrogen oxide (NO ) release of diesel engines can be reduced using water in diesel emulsion fuel without any engine modification. In the present paper, different formulations of water in diesel emulsion fuels were prepared by ultrasonic irradiation. The water droplet size in the emulsion, polydisperisty index, and the stability of prepared fuel was examined, experimentally. Afterwards, the performance characteristics and exhaust emission of a single cylinder air-cooled diesel engine were investigated using different water in diesel emulsion fuels. The effect of water content (in the range of 5%–10% by volume), surfactant content (in the range of 0.5%–2% by volume), and hydrophilic-lipophilic balance (HLB) (in the range of 5–8) was examined using Box-Behnken design (BBD) as a subset of response surface methodology (RSM). Considering multi-objective optimization, the best formulation for the emulsion fuel was found to be 5% water, 2% surfactant, and HLB of 6.8. A comparison was made between the best emulsion fuel and the neat diesel fuel for engine performance and emission characteristics. A considerable decrease in the nitrogen oxide emission (–18.24%) was observed for the best emulsion fuel compared to neat diesel fuel.

关键词： water in diesel emulsion fuel     hydrophilic-lipophilic balance (HLB)     response surface methodology (RSM)     emulsion stability     engine performance     exhaust emission    

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Optimization of methyl orange removal from aqueous solution by response surface methodology using spent

Liangzhi LI,Xiaolin LI,Ci YAN,Weiqiang GUO,Tianyi YANG,Jiaolong FU,Jiaoyan TANG,Cuiying HU

《环境科学与工程前沿（英文）》 2014年 第8卷 第4期   页码 496-502 doi: 10.1007/s11783-013-0578-0

摘要： The effective disposal of redundant tea waste is crucial to environmental protection and comprehensive utilization of trash resources. In this work, the removal of methyl orange (MO) from aqueous solution using spent tea leaves as the sorbent was investigated in a batch experiment. First, the effects of various parameters such as temperature, adsorption time, dose of spent tea leaves, and initial concentration of MO were investigated. Then, the response surface methodology (RSM), based on Box–Behnken design, was employed to obtain the optimum adsorption conditions. The optimal conditions could be obtained at an initial concentration of MO of 9.75 mg·L , temperature of 35.3°C, contact time of 63.8 min, and an adsorbent dosage 3.90 g·L . Under the optimized conditions, the maximal removal of MO was 58.2%. The results indicate that spent tea leaves could be used as an effective and economical adsorbent in the removal of MO from aqueous solution.

关键词： spent tea leaves     adsorption     response surface methodology     methyl orange (MO)    

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Unified methodology for site-characterization and sampling of highway runoff

Jy S. WU, Craig J. ALLAN,

《环境科学与工程前沿（英文）》 2010年 第4卷 第1期   页码 47-58 doi: 10.1007/s11783-010-0003-x

摘要： Hydrology, roadway traffic conditions, and atmospheric deposition are three essential data categories for the planning and implementation of highway-runoff monitoring and characterization programs. Causal variables pertaining to each data category could be site specific but have been shown to correlate with runoff pollutant loads. These data categories were combined to derive statistical relationships for characterization and prioritization of the respective pollutant loads at highway runoff sites. Storm runoff data of total suspended solids (TSS), total dissolved solid (TDS), chemical oxygen demand (COD), total Kjeldahl nitrogen (TKN) and total phosphorus (TP) collected from three highway sites in Charlotte, North Carolina, USA, were used to illustrate the development of site-specific highway-runoff pollutant loading models. This unified methodology provides a basis for initial assessment of the pollutant-constituent loads from highway runoff using hydrologic component variables. Improved reliability is achievable when additional traffic and/or atmospheric component variables are incorporated into the basic hydrologic regression model. In addition, operational guidance is suggested for implementing highway-runoff monitoring programs that are subject to sampling and resources constraints.

关键词： highway runoff     pollutant loads     regression models     non-point source pollution     storm water permit    

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A methodology of implementing target mixing ratio for asphalt mixture

Yucheng HUANG, Lun JI, Rui WEN, Ming ZHANG

《结构与土木工程前沿（英文）》 2017年 第11卷 第3期   页码 308-314 doi: 10.1007/s11709-017-0405-y

摘要： In order to implement the objective mix design of hot mix asphalt adequately during the construction process, the significance of objective mixing ratio was elaborated, and the variability of materials and its control method were analyzed. An engineering example is used to illustrate the debugging process of asphalt mixture batching & mixing plant and the dynamic quality management methods. The results show that the set of methods can not only implement the objective mixing ratio of hot mix asphalt adequately, but also control production during the construction process effectively.

关键词： asphalt mixture     target mixing ratio     mix design implementation     batching & mixing plant debugging    

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A novel methodology for forecasting gas supply reliability of natural gas pipeline systems

Feng CHEN, Changchun WU

《能源前沿（英文）》 2020年 第14卷 第2期   页码 213-223 doi: 10.1007/s11708-020-0672-5

摘要： In this paper, a novel systematic and integrated methodology to assess gas supply reliability is proposed based on the Monte Carlo method, statistical analysis, mathematical-probabilistic analysis, and hydraulic simulation. The method proposed has two stages. In the first stage, typical scenarios are determined. In the second stage, hydraulic simulation is conducted to calculate the flow rate in each typical scenario. The result of the gas pipeline system calculated is the average gas supply reliability in each typical scenario. To verify the feasibility, the method proposed is applied for a real natural gas pipelines network system. The comparison of the results calculated and the actual gas supply reliability based on the filed data in the evaluation period suggests the assessment results of the method proposed agree well with the filed data. Besides, the effect of different components on gas supply reliability is investigated, and the most critical component is identified. For example, the 48th unit is the most critical component for the SH terminal station, while the 119th typical scenario results in the most severe consequence which causes the loss of 175.61×10 m gas when the 119th scenario happens. This paper provides a set of scientific and reasonable gas supply reliability indexes which can evaluate the gas supply reliability from two dimensions of quantity and time.

关键词： natural gas pipeline system     gas supply reliability     evaluation index     Monte Carlo method     hydraulic simulation    

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标题 作者 时间 类型 操作

Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

期刊论文

工程管理方法论

何继善,徐长山,王青娥,郭峰

期刊论文

of a combined approach for improvement and optimization of karanja biodiesel using response surface methodology

Sunil DHINGRA, Gian BHUSHAN, Kashyap Kumar DUBEY

期刊论文

Rethinking the tendering frameworks of construction contractors in the context of a soft systems methodology

Stephen URQUHART, Andrew WHYTE

期刊论文

Exploring the methodology and application of clinical pathway in evidence-based Chinese medicine

Sicheng Wang, He Yu, Jianping Liu, Baoyan Liu

期刊论文

Optimization of the O/HO process with response surface methodology for pretreatment of mother liquor

期刊论文

A conceptual methodology for simultaneous optimization of water and heat with non-isothermal mixing

Yanlong Hou, Wanni Xie, Zhenya Duan, Jingtao Wang

期刊论文

A highly efficient methodology for the preparation of

Yongxin Zhang, Shucheng Wang, Yaodong Huang

期刊论文

Complex Financial Information System Engineering Management from the Perspective of Meta-synthesis Methodology—with

Hong-feng Chai,Quan Sun

期刊论文

Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

期刊论文

diesel engine operating on different water in diesel emulsion fuels: optimization using response surface methodology

Seyed Saeed HOSEINI, Mohammad Amin SOBATI

期刊论文

Optimization of methyl orange removal from aqueous solution by response surface methodology using spent

Liangzhi LI,Xiaolin LI,Ci YAN,Weiqiang GUO,Tianyi YANG,Jiaolong FU,Jiaoyan TANG,Cuiying HU

期刊论文

Unified methodology for site-characterization and sampling of highway runoff

Jy S. WU, Craig J. ALLAN,

期刊论文

A methodology of implementing target mixing ratio for asphalt mixture

Yucheng HUANG, Lun JI, Rui WEN, Ming ZHANG

期刊论文

A novel methodology for forecasting gas supply reliability of natural gas pipeline systems

Feng CHEN, Changchun WU

期刊论文