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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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Development of a combined approach for improvement and optimization of karanja biodiesel using responsesurface methodology and genetic algorithm

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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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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characteristics of a diesel engine operating on different water in diesel emulsion fuels: optimization using responsesurface methodology (RSM)

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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Removal of malachite green from aqueous solution by sorption on hydrilla verticillata biomass using responsesurface methodology

R. RAJESHKANNAN, N. RAJAMOHAN, M. RAJASIMMAN

《化学科学与工程前沿（英文）》 2009年 第3卷 第2期   页码 146-154 doi: 10.1007/s11705-009-0007-x

摘要： In the present study, the effect of adsorbent dose, pH, temperature, initial dye concentration and contact time on malachite green removal from an aqueous medium using hydrilla verticillata biomass has been investigated. The central composite face-centered experimental design (CFCD) in response surface methodology (RSM) was used for designing the experiments as well as for full response surface estimation. The optimum conditions for maximum removal of malachite green from an aqueous solution of 75.52 mg/L were as follows: adsorbent dose (11.14 g/L), pH (8.4), temperature (48.4°C) and contact time (194.5 min). This was evidenced by the higher value of coefficient of determination ( =0.9158).

关键词： response surface methodology     hydrilla verticillata     malachite green     adsorption     central composite design    

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black onto acid-thermal modified sepiolite and optimization of adsorption conditions using Box-Behnken responsesurface methodology

Chengyuan SU, Weiguang LI, Yong WANG

《环境科学与工程前沿（英文）》 2013年 第7卷 第4期   页码 503-511 doi: 10.1007/s11783-012-0477-9

摘要： The adsorption of direct fast black onto acid-thermal modified sepiolite was investigated. Batch adsorption experiments were performed to evaluate the influences of experimental parameters such as initial dye concentration, initial solution pH and adsorbent dosage on the adsorption process. The three-factor and three-level Box-Behnken response surface methodology (RSM) was utilized for modeling and optimization of the adsorption conditions for direct fast black onto the acid-thermal modified sepiolite. The raw sepiolite was converted to acid-thermal modified sepiolite, and changes in the fourier transform infrared spectrum (FTIR) adsorption bands of the sample were noted at 3435 cm and 1427 cm . The zeolitic water disappeared and the purity of sepiolite was improved by acid-thermal modification. The decolorization rate of direct fast black adsorbed increased from 68.2% to 98.9% on acid-thermal modified sepiolite as the initial solution pH decreased from 10 to 2. When the adsorbent dosage reached to 2.5 g·L , 2.0 g·L , 1.5 g·L and 1.0 g·L , the decolorization rate was 90.3%, 86.7%, 61.0% and 29.8%, respectively. When initial dye concentration increased from 25 to 200 mg·L , the decolorization rate decreased from 91.9% to 60.0%. The RSM results showed that the interaction between adsorbent dosage and pH to be a significant factor. The optimum conditions were as follows: the adsorbent dosage 1.99 g·L , pH 4.22, and reaction time 5.2 h. Under these conditions, the decolorization rate was 95.1%. The three dimensional fluorescence spectra of direct fast black before and after treatment showed that the direct fast black was almost all adsorbed by the acid-thermal modified sepiolite.

关键词： direct fast black     acid-thermal modified sepiolite     adsorption     response surface methodology    

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Optimization and modeling of coagulation-flocculation to remove algae and organic matter from surfacewater by response surface methodology

Ziming Zhao, Wenjun Sun, Madhumita B. Ray, Ajay K Ray, Tianyin Huang, Jiabin Chen

《环境科学与工程前沿（英文）》 2019年 第13卷 第5期 doi: 10.1007/s11783-019-1159-7

摘要： Charge neutralization and sweep flocculation were the major mechanisms. Effect of process parameters was investigated. Optimal coagulation conditions were studied by response surface methodology. ANN models presented more robust and accurate prediction than RSM. Seasonal algal blooms of Lake Yangcheng highlight the necessity to develop an effective and optimal water treatment process to enhance the removal of algae and dissolved organic matter (DOM). In the present study, the coagulation performance for the removal of algae, turbidity, dissolved organic carbon (DOC) and ultraviolet absorbance at 254 nm (UV254) was investigated systematically by central composite design (CCD) using response surface methodology (RSM). The regression models were developed to illustrate the relationships between coagulation performance and experimental variables. Analysis of variance (ANOVA) was performed to test the significance of the response surface models. It can be concluded that the major mechanisms of coagulation to remove algae and DOM were charge neutralization and sweep flocculation at a pH range of 4.66–6.34. The optimal coagulation conditions with coagulant dosage of 7.57 mg Al/L, pH of 5.42 and initial algal cell density of 3.83 × 106 cell/mL led to removal of 96.76%, 97.64%, 40.23% and 30.12% in term of cell density, turbidity, DOC and UV254 absorbance, respectively, which were in good agreement with the validation experimental results. A comparison between the modeling results derived through both ANOVA and artificial neural networks (ANN) based on experimental data showed a high correlation coefficient, which indicated that the models were significant and fitted well with experimental results. The results proposed a valuable reference for the treatment of algae-laden surface water in practical application by the optimal coagulation-flocculation process.

关键词： Algae     Coagulation-flocculation     Response surface methodology     Artificial neural networks    

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Wastewater-nitrogen removal using polylactic acid/starch as carbon source: Optimization of operating parameters using responsesurface methodology

Yan GUO, Chuanfu WU, Qunhui WANG, Min YANG, Qiqi HUANG, Markus MAGEP, Tianlong ZHENG

《环境科学与工程前沿（英文）》 2016年 第10卷 第4期 doi: 10.1007/s11783-016-0845-y

摘要： The use of PLA/starch blends for nitrogen removal was achieved. The influence of different operating parameters on responses was verified using RSM. The conditions for desired responses were successfully optimized simultaneously. Blends material may have a promising application prospect in the future. Nitrogen removal from ammonium-containing wastewater was conducted using polylactic acid (PLA)/starch blends as carbon source and carrier for functional bacteria. The exclusive and interactive influences of operating parameters (i.e., temperature, pH, stirring rate, and PLA-to-starch ratio (PLA proportion)) on nitrification ( ), denitrification ( ), and COD release rates ( ) were investigated through response surface methodology. Experimental results indicated that nitrogen removal could be successfully achieved in the PLA/starch blends through simultaneous nitrification and denitrification. The carbon release rate of the blends was controllable. The sensitivity of , , and to different operating parameters also differed. The sequence for each response was as follows: for , pH>stirring rate>PLA proportion>temperature; for , pH>PLA proportion>temperature>stirring rate; and for , stirring rate>pH>PLA proportion>temperature. In this study, the following optimum conditions were observed: temperature, 32.0°C; pH 7.7; stirring rate, 200.0 r·min ; and PLA proportion, 0.4. Under these conditions, , , and were 134.0 μg-N·g-blend ·h , 160.9 μg-N·g-blend ·h , and 7.6 × 10 μg-O·g-blend ·h , respectively. These results suggested that the PLA/starch blends may be an ideal packing material for nitrogen removal.

关键词： Nitrogen removal     Polylactic acid     Starch     Carbon source     Response surface methodology    

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Parametric study on the mixed solvent synthesis of ZIF-8 nano- and micro-particles for CO adsorption: A responsesurface study

Alireza Hadi, Javad Karimi-Sabet, Abolfazl Dastbaz

《化学科学与工程前沿（英文）》 2020年 第14卷 第4期   页码 579-594 doi: 10.1007/s11705-018-1770-3

摘要： The room temperature synthesis of ZIF-8 micro- and nano-particles was investigated using a mixed methanol-water solvent system. ZIF-8 particles of good quality and high crystallinity were obtained. Response surface methodology was used to determine the effect of the synthesis conditions on the ZIF-8 yield, particle size distribution, and mean particle size. The ligand/metal salt molar ratio followed by the amount of sodium formate (the deprotonating agent) and then the amount of water (i.e., the composition of the mixed solvent) respectively had the largest effects on both the ZIF-8 yield and particle size. Results showed that mixing of solvents with different strengths in producing ZIF-8 crystals is a practical method to size-controlled synthesis of ZIF-8 particles. This method is more favorable for industrial-scale ZIF-8 synthesis than using excess amounts of ligands or chemical additives (like sodium formate). In addition, ZIF-8 samples with different mean particle sizes (100, 500, and 1000 nm) were used for CO adsorption and the mid-sized ZIF-8 particles had the highest adsorption capacity.

关键词： metal organic frameworks     zeolitic imidazolate frameworks     ZIF-8     response surface methodology     Box Behnken design     CO adsorption    

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Mixed culture of

Kishore Gopalakrishnan, Javad Roostaei, Yongli Zhang

《环境科学与工程前沿（英文）》 2018年 第12卷 第4期 doi: 10.1007/s11783-018-1075-2

摘要：

RSM is used to explore the impact of different parameter on algal growth response.

Mixed algal culture promotes algal biomass and lipid accumulation.

Optimized conditions achieve maximum productivity of algal biomass and lipid.

关键词： Algal biofuels     Algal mixed cultures     Algal biomass     Algal lipid     Wastewater     Response surface methodology    

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Fluoride removal from secondary effluent of the graphite industry using electrodialysis: Optimization with responsesurface methodology

Xiaomeng Wang, Ning Li, Jianye Li, Junjun Feng, Zhun Ma, Yuting Xu, Yongchao Sun, Dongmei Xu, Jian Wang, Xueli Gao, Jun Gao

《环境科学与工程前沿（英文）》 2019年 第13卷 第4期 doi: 10.1007/s11783-019-1132-5

摘要：

RSM was utilized to optimize and model influential parameters on fluoride removal.

Regression models involving independent variables and main response were developed.

Interactive effects and optimum of process factors were illuminated and determined.

Fluoride removal efficiency of 99.69% was observed in optimal process conditions.

关键词： Response surface methodology     Fluoride removal     Electrodialysis     Box-Behnken design    

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borane via PdCoAg/AC nanoparticles and anodic current in alkaline medium: experimental design with responsesurface methodology

Hilal ÇELİK KAZICI, Şakir YILMAZ, Tekin ŞAHAN, Fikret YILDIZ, Ömer Faruk ER, Hilal KIVRAK

《能源前沿（英文）》 2020年 第14卷 第3期   页码 578-589 doi: 10.1007/s11708-020-0808-7

摘要： In this paper, the optimization of hydrogen (H ) production by ammonia borane (NH BH ) over PdCoAg/AC was investigated using the response surface methodology. Besides, the electro-oxidation of NH BH was determined and optimized using the same method to measure its potential use in the direct ammonium boran fuel cells. Moreover, the ternary alloyed catalyst was synthesized using the chemical reduction method. The synergistic effect between Pd, Co and Ag plays an important role in enhancement of NH BH hydrolysis. In addition, the support effect could also efficiently improve the catalytic performance. Furthermore, the effects of NH BH concentration (0.1–50 mmol/5 mL), catalyst amount (1–30 mg) and temperature (20°C–50°C) on the rate of H production and the effects of temperature (20°C–50°C), NH BH concentration (0.05–1 mol/L) and catalyst amount (0.5–5 µL) on the electro-oxidation reaction of NH BH were investigated using the central composite design experimental design. The implementation of the response surface methodology resulted in the formulation of four models out of which the quadratic model was adjudged to efficiently appropriate the experimental data. A further statistical analysis of the quadratic model demonstrated the significance of the model with a p-value far less than 0.05 for each model and coefficient of determination ( ) of 0.85 and 0.95 for H production rate and NH BH electrroxidation peak current, respectively.

关键词： ammonia borane     hydrogen production     fuel cell     response surface methodology    

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Application of statistical design for the production of inulinase by

M. DILIPKUMAR, M. RAJASIMMAN, N. RAJAMOHAN

《化学科学与工程前沿（英文）》 2011年 第5卷 第4期   页码 463-470 doi: 10.1007/s11705-011-1112-1

摘要： A Plackett-Burman design was employed for screening 18 nutrient components for the production of inulinase using sp. and pressmud as the substrate via solid-state fermentation (SSF). From the experiments, three nutrients viz. yeast extract, FeSO ·7H O, and NH NO were found to be the most significant components. Hence these three components were selected and optimized using Response Surface Methodology (RSM). The optimum conditions are: yeast extract 0.00274 g/gds, FeSO ·7H O 0.00011 g/gds and NH NO 0.00772 g/gds. The effect of the substrate concentration and initial moisture content were also studied. A substrate concentration of 12 g and an initial moisture content of 65% are optimum for the maximum production of inulinase (89 U/gds).

关键词： inulinase     pressmud     Response Surface Methodology (RSM)     streptomyces sp    

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Fabrication, characterization and evaluation of mesoporous activated carbons from agricultural waste: Jerusalem artichoke stalk as an example

Lei YU,Chen TU,Yongming LUO

《环境科学与工程前沿（英文）》 2015年 第9卷 第2期   页码 206-215 doi: 10.1007/s11783-014-0631-7

摘要： This work explores the feasibility of Jerusalem artichoke stem (JAS), an agricultural waste, as an alternative precursor for fabrication of mesoporous activated carbon (MAC) via conventional ZnCl activation. The as-prepared JAS-MACs were characterized by thermogravimetric, nitrogen gas adsorption isotherm and high resolution scanning electron microscopy analysis. The interacting effects of chemical dosage, activation temperature and time on the mesoporosity, mesopore volume and carbon yield were investigated, and further optimized by response surface methodology (RSM). The Brunauer-Emmett-Teller surface area, mesoporosity and mesopore volume of the JAS-MAC prepared under optimum condition were identified to be 1631 m ·g , 90.16% and 1.11 cm ·g , respectively. Compared with commercial activated carbons, this carbon exhibited a comparable monolayer adsorption capacity of 374.5 mg·g for Methylene Blue dye. The findings suggest that RSM could be an effective approach for optimizing the pore structure of fabricated activated carbons.

关键词： mesoporous activated carbon     response surface methodology     adsorption isotherm     agricultural wastes    

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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

Development of a combined approach for improvement and optimization of karanja biodiesel using responsesurface methodology and genetic algorithm

Sunil DHINGRA, Gian BHUSHAN, Kashyap Kumar DUBEY

期刊论文

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

期刊论文

characteristics of a diesel engine operating on different water in diesel emulsion fuels: optimization using responsesurface methodology (RSM)

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

Removal of malachite green from aqueous solution by sorption on hydrilla verticillata biomass using responsesurface methodology

R. RAJESHKANNAN, N. RAJAMOHAN, M. RAJASIMMAN

期刊论文

black onto acid-thermal modified sepiolite and optimization of adsorption conditions using Box-Behnken responsesurface methodology

Chengyuan SU, Weiguang LI, Yong WANG

期刊论文

Optimization and modeling of coagulation-flocculation to remove algae and organic matter from surfacewater by response surface methodology

Ziming Zhao, Wenjun Sun, Madhumita B. Ray, Ajay K Ray, Tianyin Huang, Jiabin Chen

期刊论文

Wastewater-nitrogen removal using polylactic acid/starch as carbon source: Optimization of operating parameters using responsesurface methodology

Yan GUO, Chuanfu WU, Qunhui WANG, Min YANG, Qiqi HUANG, Markus MAGEP, Tianlong ZHENG

期刊论文

Parametric study on the mixed solvent synthesis of ZIF-8 nano- and micro-particles for CO adsorption: A responsesurface study

Alireza Hadi, Javad Karimi-Sabet, Abolfazl Dastbaz

期刊论文

Mixed culture of

Kishore Gopalakrishnan, Javad Roostaei, Yongli Zhang

期刊论文

Fluoride removal from secondary effluent of the graphite industry using electrodialysis: Optimization with responsesurface methodology

Xiaomeng Wang, Ning Li, Jianye Li, Junjun Feng, Zhun Ma, Yuting Xu, Yongchao Sun, Dongmei Xu, Jian Wang, Xueli Gao, Jun Gao

期刊论文

borane via PdCoAg/AC nanoparticles and anodic current in alkaline medium: experimental design with responsesurface methodology

Hilal ÇELİK KAZICI, Şakir YILMAZ, Tekin ŞAHAN, Fikret YILDIZ, Ömer Faruk ER, Hilal KIVRAK

期刊论文

Application of statistical design for the production of inulinase by

M. DILIPKUMAR, M. RAJASIMMAN, N. RAJAMOHAN

期刊论文

Fabrication, characterization and evaluation of mesoporous activated carbons from agricultural waste: Jerusalem artichoke stalk as an example

Lei YU,Chen TU,Yongming LUO

期刊论文