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Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Huaiwei Shi, Teng Zhou

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 1,   Pages 49-59 doi: 10.1007/s11705-020-1959-0

Abstract: Functional materials are widely used in chemical industry in order to reduce the process cost while simultaneouslyConsidering their significant effects, systematic methods for the optimal selection and design of materialsThe conventional synthesis-and-test method for materials development is inefficient and costly.Additionally, the performance of the resulting materials is usually limited by the designer’s expertiseTheoretical methods and representative works for computational screening and design of these materials

Keywords： heterogeneous catalyst     gas separation     solvent     porous adsorbent     material screening and design    

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Machine Learning-Assisted High-Throughput Virtual Screening for On-Demand Customization of Advanced EnergeticMaterials Article

Siwei Song, Yi Wang, Fang Chen, Mi Yan, Qinghua Zhang

Engineering 2022, Volume 10, Issue 3,   Pages 99-109 doi: 10.1016/j.eng.2022.01.008

Abstract:

Finding energetic materials with tailored properties is always a significant challenge due to lowlearning algorithm, and experiments is presented for accelerating the discovery of novel energetic materialsA high-throughput virtual screening (HTVS) system integrating on-demand molecular generation and machineThis work demonstrates a new research paradigm for discovering novel energetic materials and can be extendedto other organic materials without manifest obstacles.

Keywords： Energetic materials     Machine learning     High-throughput virtual screening     Molecular properties     Synthesis    

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Big Data Creates New Opportunities for Materials Research: A Review on Methods and Applications of MachineLearning for Materials Design Review

Teng Zhou, Zhen Song, Kai Sundmacher

Engineering 2019, Volume 5, Issue 6,   Pages 1017-1026 doi: 10.1016/j.eng.2019.02.011

Abstract:

Materials development has historically been driven by human needs and desires, and this is likelyNew functional materials that are made and tailored for targeted properties or behaviors will be theMain ideas and basic procedures for employing ML approaches in materials research are highlighted.We then summarize recent important applications of ML for the large-scale screening and optimal designof polymer and porous materials, catalytic materials, and energetic materials.

Keywords： Big data     Data-driven     Machine learning     Materials screening     Materials design    

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Low-dose CT for lung cancer screening: opportunities and challenges

Hongbing Shen

Frontiers of Medicine 2018, Volume 12, Issue 1,   Pages 116-121 doi: 10.1007/s11684-017-0600-1

Abstract: Screening for lung cancer coupled with earlier intervention has long been studied as an approach to mortalityOn the basis of this finding, LDCT has been recommended for lung cancer screening in high-risk populationsIn addition, intractable problems gradually emerged with the progress of LDCT screening.This paper summarizes and discusses the main observations and challenges of LDCT screening for lung cancerComplementary biomarkers and technical improvement are expected in the field of lung cancer screening

Keywords： lung cancer     low-dose computerized tomography     early detection     opportunities     challenges    

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Systematic screening procedure and innovative energy-saving design for ionic liquid-based extractive

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 1,   Pages 34-45 doi: 10.1007/s11705-022-2234-3

Abstract: In this study, a systematic screening strategy and innovative energy-saving design for ionic liquid-based

Keywords： ionic liquid     entrainer screening     feasibility analysis     extractive distillation    

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Screening of indicator pharmaceuticals and personal care products in landfill leachates: a case study

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 9, doi: 10.1007/s11783-023-1716-y

Abstract:

● A systematic framework was developed to identify i-PPCPs for landfill leachate.

Keywords： Landfill leachates     PPCPs     Indicator     Screening criteria     Source-specificity    

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Combination of ARTP mutagenesis and color-mediated high-throughput screening to enhance 1-naphthol yield

Chenggang Qiu, Alei Zhang, Sha Tao, Kang Li, Kequan Chen, Pingkai Ouyang

Frontiers of Chemical Science and Engineering 2020, Volume 14, Issue 5,   Pages 793-801 doi: 10.1007/s11705-019-1876-2

Abstract: Then, a microbial clone screening system was used to accelerate the operation.Meanwhile, a novel color-mediated high-throughput screening using 4-aminoantipyrine was performed to

Keywords： Bacillus cereus QCG     naphthalene     1-naphthol     ARTP mutagenesis     high-throughput screening     4-aminoantipyrine    

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Status of hyperhomocysteinemia in China: results from the China Stroke High-risk Population Screening

Frontiers of Medicine 2021, Volume 15, Issue 6,   Pages 903-912 doi: 10.1007/s11684-021-0871-4

Abstract: A nationwide survey was conducted from October 2018 to September 2019 to assess the prevalence of hyperhomocysteinemia (Hhcy) and its influencing factors in China. A standardized questionnaire was used to collect information. Hhcy was defined as the level of serum homocysteine (HCY) ≥15.0 µmol/L. The H-type hypertension (HHYP) was defined as hypertension with an elevated serum HCY (≥15.0 µmol/L). Finally, 110 551 residents ≥40 years of age from 31 provinces in the mainland of China were included. Overall, the median serum HCY level was 10.9 µmol/L (interquartile range 7.9–15.1). A total of 28 633 participants (25.9%) were defined as Hhcy. The Hhcy prevalence ranged from 7.9% in Shanghai to 56.8% in Tianjin. The data showed that serum HCY levels were associated with age, male gender, cigarette smoking, hypertension, diabetes, ethnicity, endurance in exercise (inverse), and fruit and vegetable intake (inverse). In addition, 15 486 participants were defined as HHYP, and the rate was 14.0%. HHYP was an independent predictor of stroke with an adjusted odds ratio of 1.752 (95% CI 1.338–2.105). The geographical distribution pattern of the Hhcy epidemic reflects dynamic differences, and national strategies should be carried out to further improve the care of patients with Hhcy across China.

Keywords： homocysteine     hyperhomocysteinemia     H-type hypertension     Chinese    

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Screening of potential aquatic probiotics from the major microflora of guppies (

Aparna BALAKRISHNA, T. R. KEERTHI

Frontiers of Chemical Science and Engineering 2012, Volume 6, Issue 2,   Pages 163-173 doi: 10.1007/s11705-012-1283-4

Abstract: The fish ( ) was used as the source for probiotics. 46 bacterial isolates were obtained from the skin, gills, guts and intestines of the guppy, (collected from a government model fish farm in Kottayam, India). Of the above isolated strains, four isolates were selected based on their inhibitory spectrum against five indicator strains, 1739, 3906, 2495, 1271 and 1424 (standard cultures collected from Microbial Type Culture Collection (MTCC) Chandigarh, India). Among the resulting isolates, two were gram-positive cocci, namely MBTU-PB2 and MBTU-PB3 and belong to the genus . The other two were gram-negative rods, namely MBTU-PB1 and MBTU-PB4, of the genera and , respectively. The basic probiotic characteristics of these isolates such as the production of bacteriocin like inhibitory substances (BLIS), antibiotic sensitivities and growth profiles were also determined. The above four isolated strains exhibited different antagonisms than the five indicator strains. During incubation, the antibacterial activity gradually increased in the inhibition zone and was influenced by the lag period ( ) and doubling time. The lag periods for most of the four selected strains were shorter than those of the indicator strains and the isolates had different growth rates ( ) than the indicator strains. All four isolates produced BLIS, however, the strains had different BLIS activities against the indicator strains. Treatment of the neutralized cell free supernatants of the selected isolates with proteases eliminated or reduced the BLIS activity, suggesting a proteinaceous nature of the inhibitory compounds. Further, the optimum BLIS activity was observed at neutral pH after 18 h of incubation. The antibiotic sensitivity assay revealed that the isolates were susceptible to routinely used antibiotics, whereas the plasmid profiles showed that the plasmids had no role in the antagonistic properties of the four isolated strains. The results showed that the isolates could be a promising source for biocontrol agents in aquacultures.

Keywords： aquaculture     normal flora     immunomodulatory effect     probiotic     antagonistic principle     bacteriocin like inhibitory substances    

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Low-k integration: Gas screening for cryogenic etching and plasma damage mitigation

Romain Chanson, Remi Dussart, Thomas Tillocher, P. Lefaucheux, Christian Dussarrat, Jean François de Marneffe

Frontiers of Chemical Science and Engineering 2019, Volume 13, Issue 3,   Pages 511-516 doi: 10.1007/s11705-019-1820-5

Abstract: The integration of porous organo-silicate low- materials has met a lot of technical challenges.

Keywords： low-k     nanotechnology     micro-electronics     cryo-etching     plasma processing    

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An integrated model for structure optimization and technology screening of urban wastewater systems

Yue HUANG,Xin DONG,Siyu ZENG,Jining CHEN

Frontiers of Environmental Science & Engineering 2015, Volume 9, Issue 6,   Pages 1036-1048 doi: 10.1007/s11783-015-0792-z

Abstract: The conventional approach to wastewater system design and planning considers each component separately and does not provide the optimum performance of the entire system. However, the growing concern for environmental protection, economic efficiency, and sustainability of urban wastewater systems requires an integrated modeling of subsystems and a synthetic evaluation of multiple objectives. In this study, a multi-objective optimization model of an integrated urban wastewater system was developed. The model encompasses subsystems, such as a sewer system, stormwater management, municipal wastewater treatment, and a wastewater reclamation system. The non-dominated sorting genetic algorithm (NSGA-II) was used to generate a range of system design possibilities to optimize conflicting environmental and economic objectives. Information from a knowledge base, which included rules for generating treatment trains as well as the performance characteristics of commonly used water pollution control measures, was utilized. The trade-off relationships between the objectives, total water pollution loads to the environment, and life cycle costs (which consist of investment as well as operation and maintenance costs), can be illustrated using Pareto charts. The developed model can be used to assist decision makers in the preliminary planning of system structure. A benchmark city was constructed to illustrate the methods of multi-objective controls, highlight cost-effective water pollution control measures, and identify the main pressures on urban water environment.

Keywords： urban wastewater system     integrated modeling     multi-objective optimization     non-dominated sorting genetic algorithm (NSGA-II)    

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High-Throughput Screening Using Fourier-Transform Infrared Imaging Article

Erdem Sasmaz, Kathleen Mingle, Jochen Lauterbach

Engineering 2015, Volume 1, Issue 2,   Pages 234-242 doi: 10.15302/J-ENG-2015040

Abstract:

Efficient parallel screening of combinatorial libraries is one of the most challenging aspects of, rapid-scanning Fourier-transform infrared (FTIR) imaging is one of the fastest and most versatile screening

Keywords： high-throughput     FTIR imaging     screening     cobalt oxide     CO oxidation    

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Pharmaceutical compounds in aquatic environment in China: locally screening and environmental risk assessment

Yongshan CHEN,Xiuping XI,Gang YU,Qiming CAO,Bin WANG,François VINCE,Youwei HONG

Frontiers of Environmental Science & Engineering 2015, Volume 9, Issue 3,   Pages 394-401 doi: 10.1007/s11783-014-0653-1

Abstract: The screening principle and the risk assessment were based on risk quotient ( ), which derived from the

Keywords： pharmaceuticals     aquatic environment     risk assessment     aquatic toxicity     risk quotient    

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Curbing the burden of lung cancer

Alexandra Urman,H. Dean Hosgood

Frontiers of Medicine 2016, Volume 10, Issue 2,   Pages 228-232 doi: 10.1007/s11684-016-0447-x

Abstract: New screening modalities using low-dose computerized tomography are promising tools for early detectionHowever, the screening and follow-up diagnostic procedures of these techniques may be costly.Focusing on prevention is an important factor to reduce the burden of screening, treatment, and lungthe societal burden of lung cancer, healthcare resources need to be focused on early detection and screening

Keywords： lung cancer     screening     risk factors     environmental    

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Near-infrared benzodiazoles as small molecule environmentally-sensitive fluorophores

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 1,   Pages 128-135 doi: 10.1007/s11705-021-2080-8

Abstract: The development of fluorophores emitting in the near-infrared spectral window has gained increased attention given their suitable features for biological imaging. In this work, we have optimised a general and straightforward synthetic approach to prepare a small library of near-infrared-emitting C-bridged nitrobenzodiazoles using commercial precursors. C-bridged benzodiazoles have low molecular weight and neutral character as important features that are not common in most near-infrared dyes. We have investigated their fluorescence response in the presence of a wide array of 60 different biomolecules and identified compound 3i as a potential chemosensor to discriminate between Fe2+ and Fe3+ ions in aqueous media.

Keywords： fluorescence     probes     iron     screening     library    

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Title Author Date Type Operation

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Huaiwei Shi, Teng Zhou

Journal Article

Machine Learning-Assisted High-Throughput Virtual Screening for On-Demand Customization of Advanced EnergeticMaterials

Siwei Song, Yi Wang, Fang Chen, Mi Yan, Qinghua Zhang

Journal Article

Big Data Creates New Opportunities for Materials Research: A Review on Methods and Applications of MachineLearning for Materials Design

Teng Zhou, Zhen Song, Kai Sundmacher

Journal Article

Low-dose CT for lung cancer screening: opportunities and challenges

Hongbing Shen

Journal Article

Systematic screening procedure and innovative energy-saving design for ionic liquid-based extractive

Journal Article

Screening of indicator pharmaceuticals and personal care products in landfill leachates: a case study

Journal Article

Combination of ARTP mutagenesis and color-mediated high-throughput screening to enhance 1-naphthol yield

Chenggang Qiu, Alei Zhang, Sha Tao, Kang Li, Kequan Chen, Pingkai Ouyang

Journal Article

Status of hyperhomocysteinemia in China: results from the China Stroke High-risk Population Screening

Journal Article

Screening of potential aquatic probiotics from the major microflora of guppies (

Aparna BALAKRISHNA, T. R. KEERTHI

Journal Article

Low-k integration: Gas screening for cryogenic etching and plasma damage mitigation

Romain Chanson, Remi Dussart, Thomas Tillocher, P. Lefaucheux, Christian Dussarrat, Jean François de Marneffe

Journal Article

An integrated model for structure optimization and technology screening of urban wastewater systems

Yue HUANG,Xin DONG,Siyu ZENG,Jining CHEN

Journal Article

High-Throughput Screening Using Fourier-Transform Infrared Imaging

Erdem Sasmaz, Kathleen Mingle, Jochen Lauterbach

Journal Article

Pharmaceutical compounds in aquatic environment in China: locally screening and environmental risk assessment

Yongshan CHEN,Xiuping XI,Gang YU,Qiming CAO,Bin WANG,François VINCE,Youwei HONG

Journal Article

Curbing the burden of lung cancer

Alexandra Urman,H. Dean Hosgood

Journal Article

Near-infrared benzodiazoles as small molecule environmentally-sensitive fluorophores

Journal Article