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A new prediction method of industrial atmospheric pollutant emission intensity based on pollutant emission

《环境科学与工程前沿（英文）》 2023年 第17卷 第1期 doi: 10.1007/s11783-023-1608-1

摘要：

● Established a quantification method of pollutant emission standard.

关键词： Industrial atmospheric pollutants     Pollutant emission standards     Quantitative method     Machine learning     Single enterprise    

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The defect-length effect in corrosion detection with magnetic method for bridge cables

Qiwei ZHANG, Rongya XIN

《结构与土木工程前沿（英文）》 2018年 第12卷 第4期   页码 662-671 doi: 10.1007/s11709-018-0512-4

摘要：

Quantitative evaluation of the steel corrosion in cables is significant for the safe operation of cable-supported bridges. The magnetic flux (MF) examination shows great potential to detect the corrosion defect, or loss of metallic cross-sectional area (LMA). An LMA defect in steel cables can be measured accurately when it is longer than a certain length. However, for defects in early stage, where the length of corrosion area is short, the MF examination may produce unacceptable error. In this study, the effect of defect length on the MF examination for corrosion detection of bridge cables is investigated through theoretical analysis and model experiments. An original analytical model to quantify the influence of defect length is proposed based on the equivalent magnetic circuit method. Then, MF examination experiments are performed on a series of cable models with different defect lengths and locations to verify the analytical model. Further, parameter study is conducted based on the proposed analytical model to clarify the mechanism of the defect-length effect. The results show that the area loss caused by short corrosion damage will be underestimated if the defect-length effect is neglected, and this effect can be quantified efficiently with the proposed analytical model.

关键词： bridge cable     corrosion detection     defect length     MF examination     quantitative evaluation    

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Prediction of the flash points of alkanes by group bond contribution method using artificial neural networks

PAN Yong, JIANG Juncheng, WANG Zhirong

《化学科学与工程前沿（英文）》 2007年 第1卷 第4期   页码 390-394 doi: 10.1007/s11705-007-0071-z

摘要： A group bond contribution model using artificial neural networks, which had the high ability of nonlinear of prediction, was established to predict the flash points of alkanes. This model contained not only the information of group property but also connectivity in molecules. A set of 16 group bonds were used as input parameters of neural networks to study the correlation of molecular structures with flash points of 44 alkanes. The results showed that the predicted flash points were in good agreement with the experimental data that the absolute mean absolute error was 6.9 K and the absolute mean relative error was 2.29%, which were superior to those of traditional group contribution methods. The method can be used not only to reveal the quantitative correlation between flash points and molecular structures of alkanes but also to predict the flash points of organic compounds for chemical engineering.

关键词： information     nonlinear     quantitative correlation     superior     molecular    

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A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 152-167 doi: 10.1007/s11705-021-2060-z

摘要： Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemical-based products. The life cycles of chemical products involve the procedures of conceptual product designs, experimental investigations, sustainable manufactures through appropriate chemical processes and waste disposals. During these periods, one of the most important keys is the molecular property prediction models associating molecular structures with product properties. In this paper, a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions, such as activity coefficient, and so forth. The workflow of framework consists of three steps. In the first step, a database is created for collections of basic molecular information; in the second step, quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties (pseudo experimental data), which are stored in a database and further provided for the developments of quantitative structure-property relationship methods for fast predictions of properties in the third step. The whole framework has been carried out within a molecular property prediction toolbox. Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.

关键词： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction     solid-liquid phase equilibrium    

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Erratum to: Using pyrosequencing and quantitative PCR to analyze microbial communities

Husen ZHANG

《环境科学与工程前沿（英文）》 2011年 第5卷 第3期   页码 488-488 doi: 10.1007/s11783-011-0342-2

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Research on a quantificational method for chromatic-light emotions of architectural wall coatings in

Ting WANG, Ma JIAN, Gang LIU, Xiaoxi LIU, Mingyu ZHANG

《结构与土木工程前沿（英文）》 2010年 第4卷 第4期   页码 498-502 doi: 10.1007/s11709-010-0096-0

摘要： Research on quantificational methods for chromatic-light emotion is an effective way of finding out the laws of light cognitive impact and the solution to the problem on application of light color in landscape lighting. This paper took chromatic-light-induced-emotion towards architectural wall coatings in landscape as the research object. The methods in use were real-state simulation and laboratory quantitative study. Consequently, the study successfully extracted light emotional factors and the rule of predictability to assist landscape light professionals.

关键词： landscape illumination     architectural wall coatings     chromatic-light emotion     quantitative research    

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Estimation of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitative

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

《环境科学与工程前沿（英文）》 2014年 第8卷 第5期   页码 683-692 doi: 10.1007/s11783-014-0680-y

摘要： In this paper the photolysis half-lives of the model dyes in water solutions and under ultraviolet (UV) radiation were determined by using a continuous-flow spectrophotometric method. A quantitative structure-property relationship (QSPR) study was carried out using 21 descriptors based on different chemometric tools including stepwise multiple linear regression (MLR) and partial least squares (PLS) for the prediction of the photolysis half-life ( ) of dyes. For the selection of test set compounds, a K-means clustering technique was used to classify the entire data set, so that all clusters were properly represented in both training and test sets. The QSPR results obtained with these models show that in MLR-derived model, photolysis half-lives of dyes depended strongly on energy of the highest occupied molecular orbital ( ), largest electron density of an atom in the molecule ( ) and lipophilicity (log ). While in the model derived from PLS, besides aforementioned and descriptors, the molecular surface area ( ), molecular weight ( ), electronegativity ( ), energy of the second highest occupied molecular orbital ( ) and dipole moment ( ) had dominant effects on logt values of dyes. These were applicable for all classes of studied dyes (including monoazo, disazo, oxazine, sulfonephthaleins and derivatives of fluorescein). The results were also assessed for their consistency with findings from other similar studies.

关键词： dye     photolysis half-life     quantitative structure-property relationship     continuous-flow     stepwise multiple linear regression     partial least squares    

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Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

《环境科学与工程前沿（英文）》 2011年 第5卷 第4期   页码 505-511 doi: 10.1007/s11783-011-0318-2

摘要： Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life ( ) of polychlorinated biphenyls (PCBs) in water under ultraviolet (UV) radiation. Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables. The cross-validated value for the optimal QSPR model is 0.966, indicating good prediction capability for lg values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom ( ) and the standard heat of formation (Δ ) have a dominant effect on values of PCBs. Higher values or lower Δ values of the PCBs leads to higher lg values. In addition, the lg values of PCBs increase with the increase in the energy of the highest occupied molecular orbital values. Increasing the largest positive atomic charge on a chlorine atom and the most positive net atomic charge on a hydrogen atom in PCBs leads to the decrease of lg values.

关键词： photolysis     polychlorinated biphenyls (PCBs)     quantitative structure-property relationships (QSPRs)     quantum chemical descriptors    

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Design and use of group-specific primers and probes for real-time quantitative PCR

Juntaek LIM, Seung Gu SHIN, Seungyong LEE, Seokhwan HWANG

《环境科学与工程前沿（英文）》 2011年 第5卷 第1期   页码 28-39 doi: 10.1007/s11783-011-0302-x

摘要： Real-time quantitative polymerase chain reaction (qPCR) has gained popularity as a technique to detect and quantify a specific group of target microorganisms from various environmental samples including soil, water, sediments, and sludge. Although qPCR is a very useful technique for nucleic acid quantification, accurately quantifying the target microbial group strongly depends on the quality of the primer and probe used. Many aspects of conducting qPCR assays have become increasingly routine and automated; however, one of the most important aspects, designing and selecting primer and probe sets, is often a somewhat arcane process. In many cases, failed or non-specific amplification can be attributed to improperly designed primer-probe sets. This paper is intended to provide guidelines and general principles for designing group-specific primers and probes for qPCR assays. We demonstrate the effectiveness of these guidelines by reviewing the use of qPCR to study anaerobic processes and biologic nutrient removal processes. qPCR assays using group-specific primers and probes designed with this method, have been used to successfully quantify 16S ribosomal Ribonucleic Acid (16S rRNA) gene copy numbers from target methanogenic and ammonia- oxidizing bacteria in various laboratory- and full-scale biologic processes. Researchers with a good command of primer and probe design can use qPCR as a valuable tool to study biodiversity and to develop more efficient control strategies for biologic processes.

关键词： absolute quantification     design guideline     primer     probe     real-time quantitative polymerase chain reaction (qPCR)    

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Quantitative analysis of CO

Xianbing LIU, Can WANG

《环境科学与工程前沿（英文）》 2009年 第3卷 第1期   页码 12-19 doi: 10.1007/s11783-009-0011-x

摘要： The increasing volume of CO embodiment in international trade adds a layer of complexity to environmental policies and has raised arguments on the traditional production based responsibility for CO emissions. In order to help understand the quantity of CO embodiment in trade and its policy implications, this paper gives observations to recently emerging literatures that quantitatively discuss CO embodiment in trade. The analytical approaches share the principle of using input and output modeling but vary dramatically in study boundary and estimation accuracy. The calculations can be roughly categorized into three types: direct quantification of CO embodiments in multiregional trade, direct quantification of CO embodiment in bilateral trade, and indirect analysis by comparing the scenarios with or without trade. The practical estimations strongly rely on trade partner selection and data availability. An obvious imbalance of net CO embodiment in the commodity trade between major developed countries and developing economies as a whole was confirmed by these literatures. Carbon taxes and other possible limitations on CO emissions have been addressed. The consistency across the calculations could be enhanced by systematic analyses in more detail to convince the international community to take binding commitments for the reduction of global CO emissions.

关键词： CO2 embodiment     international trade     quantitative estimation     analytical approach    

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Quantitative standard of eco-compensation for the water source area in the middle route of the South-to-North

Zhanfeng DONG, Jinnan WANG

《环境科学与工程前沿（英文）》 2011年 第5卷 第3期   页码 459-473 doi: 10.1007/s11783-010-0288-9

摘要： The Middle Route Project(MRP) of the South-to-North Water Transfer Scheme (SNWT) in China will require a very large financial expenditure to ensure the water supply and the associated water quality to northern China. An eco-compensation mechanism between the water service source areas and its beneficiaries is essential. This paper establishes an analytic framework of eco-compensation standard for the protection of the water source area, including both the calculation of eco-compensation based on opportunity cost method (OCM) and calculation of the burden sharing of eco-compensation between the water source area and the external water reception area based on the deviation square method (DSM). Taking Shiyan City, Hubei Province in China as a case study, our results show that the eco-compensation in the first-phase of MRP for the water source area in Shiyan, Hubei Province should be 1.63×10 CNY, about four times of planned eco-construction investment budget(4.33×10 CNY). In addition, the burden sharing of eco-compensation varied greatly in terms of different methods. It would be better to integrate the results of different single-factor burden sharing methods by determining the corresponding weighting coefficient with DSM and form one unanimous consent result by the interested parties.

关键词： the South-to-North Water Transfer Scheme     eco-compensation standard     opportunity costs     deviation square method    

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Using pyrosequencing and quantitative PCR to analyze microbial communities

Husen ZHANG

《环境科学与工程前沿（英文）》 2011年 第5卷 第1期   页码 21-27 doi: 10.1007/s11783-011-0303-9

摘要： New high-throughput technologies continue to emerge for studying complex microbial communities. In particular, massively parallel pyrosequencing enables very high numbers of sequences, providing a more complete view of community structures and a more accurate inference of the functions than has been possible just a few years ago. In parallel, quantitative real-time polymerase chain reaction (QPCR) allows quantitative monitoring of specific community members over time, space, or different environmental conditions. In this review, the principles of these two methods and their complementary applications in studying microbial ecology in bioenvironmental systems are discussed. The parallel sequencing of amplicon libraries and using barcodes to differentiate multiple samples in a pyrosequencing run are explained. The best procedures and chemistries for QPCR amplifications are also described and advantages of applying automation to increase accuracy are addressed. Three examples in which pyrosequencing and QPCR were used together to define and quantify members of microbial communities are provided: in the human large intestine, in a methanogenic digester whose sludge was made more bioavailable by a high-voltage pretreatment, and on the biofilm anode of a microbial electrolytic cell. The key findings in these systems and how both methods were used in concert to achieve those findings are highlighted.

关键词： polymerase chain reaction (PCR)     microbial communities     pyrosequencing     gut     microbial fuel cell     sludge    

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Decoding and quantitative detection of antibiotics by a luminescent mixed-lanthanide-organic framework

《环境科学与工程前沿（英文）》 2022年 第16卷 第12期 doi: 10.1007/s11783-022-1589-5

摘要：

● A series of mixed-LOFs and portable LOF-fibers were synthesized.

关键词： Antibiotics     Sensor     Luminescence     Lanthanide-organic frameworks    

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Post-evaluation of a water pollution control plan: methodology and case study

Lin ZENG,Xin DONG,Siyu ZENG,Tianzhu ZHANG,Jing LI,Jining CHEN

《环境科学与工程前沿（英文）》 2015年 第9卷 第4期   页码 712-724 doi: 10.1007/s11783-015-0773-2

摘要： China has developed more than 20 water pollution control plans for river basins (RBWPs) since 1996. However, the implementation has generally lagged. This paper proposes a three-step, post-evaluation methodology to analyze the implementation result of a RBWP and its influential factors. First, a multi-attribute evaluation method based on an index system is established to score the enforcement results of a RBWP. Indicators measure how well a RBWP has achieved its objectives, which include water quality compliance, pollution load control, project construction, financial inputs, and related management requirements. Second, an interpretive structural model is used to detect the significant factors that affect RBWP implementation. This model can effectively analyze the cause-effect chain and hierarchical relationship among variables. Five groups of factors were identified, namely, plan preparation, water resource endowment, policy, institution, and management. Both qualitative and quantitative methods are employed in the third step to evaluate the extent to which these factors have influenced the execution result of a RBWP, including pre-post contrast, scenario analysis, and correlation analysis. This research then post-evaluated the implementation of the Huai River Basin water pollution control plans (H-RBWPs) over a period of 10 years as a case study. Results showed that the implementation of the H-RBWPs was unsatisfactory during 2001–2005, although it improved during 2006–2010. The poor execution of these plans was partially caused by the underestimation of regional economic development in combination with ineffective industrial structure adjustment policies. Therefore, this case study demonstrates the feasibility and flexibility of the proposed post-evaluation methodology.

关键词： river basin     water pollution control plan     post plan evaluation     multi-attribute comprehensive evaluation     interpretive structural model     combined qualitative/quantitative method    

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Quantitative proteomics revealed extensive microenvironmental changes after stem cell transplantation

《医学前沿（英文）》 2022年 第16卷 第3期   页码 429-441 doi: 10.1007/s11684-021-0842-9

摘要： The local microenvironment is essential to stem cell-based therapy for ischemic stroke, and spatiotemporal changes of the microenvironment in the pathological process provide vital clues for understanding the therapeutic mechanisms. However, relevant studies on microenvironmental changes were mainly confined in the acute phase of stroke, and long-term changes remain unclear. This study aimed to investigate the microenvironmental changes in the subacute and chronic phases of ischemic stroke after stem cell transplantation. Herein, induced pluripotent stem cells (iPSCs) and neural stem cells (NSCs) were transplanted into the ischemic brain established by middle cerebral artery occlusion surgery. Positron emission tomography imaging and neurological tests were applied to evaluate the metabolic and neurofunctional alterations of rats transplanted with stem cells. Quantitative proteomics was employed to investigate the protein expression profiles in iPSCs-transplanted brain in the subacute and chronic phases of stroke. Compared with NSCs-transplanted rats, significantly increased glucose metabolism and neurofunctional scores were observed in iPSCs-transplanted rats. Subsequent proteomic data of iPSCs-transplanted rats identified a total of 39 differentially expressed proteins in the subacute and chronic phases, which are involved in various ischemic stroke-related biological processes, including neuronal survival, axonal remodeling, antioxidative stress, and mitochondrial function restoration. Taken together, our study indicated that iPSCs have a positive therapeutic effect in ischemic stroke and emphasized the wide-ranging microenvironmental changes in the subacute and chronic phases.

关键词： ischemic stroke     microenvironment     induced pluripotent stem cells (iPSCs)     positron emission tomography (PET)     quantitative proteomics    

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标题 作者 时间 类型 操作

A new prediction method of industrial atmospheric pollutant emission intensity based on pollutant emission

期刊论文

The defect-length effect in corrosion detection with magnetic method for bridge cables

Qiwei ZHANG, Rongya XIN

期刊论文

Prediction of the flash points of alkanes by group bond contribution method using artificial neural networks

PAN Yong, JIANG Juncheng, WANG Zhirong

期刊论文

A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

期刊论文

Erratum to: Using pyrosequencing and quantitative PCR to analyze microbial communities

Husen ZHANG

期刊论文

Research on a quantificational method for chromatic-light emotions of architectural wall coatings in

Ting WANG, Ma JIAN, Gang LIU, Xiaoxi LIU, Mingyu ZHANG

期刊论文

Estimation of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitative

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

期刊论文

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

期刊论文

Design and use of group-specific primers and probes for real-time quantitative PCR

Juntaek LIM, Seung Gu SHIN, Seungyong LEE, Seokhwan HWANG

期刊论文

Quantitative analysis of CO

Xianbing LIU, Can WANG

期刊论文

Quantitative standard of eco-compensation for the water source area in the middle route of the South-to-North

Zhanfeng DONG, Jinnan WANG

期刊论文

Using pyrosequencing and quantitative PCR to analyze microbial communities

Husen ZHANG

期刊论文

Decoding and quantitative detection of antibiotics by a luminescent mixed-lanthanide-organic framework

期刊论文

Post-evaluation of a water pollution control plan: methodology and case study

Lin ZENG,Xin DONG,Siyu ZENG,Tianzhu ZHANG,Jing LI,Jining CHEN

期刊论文

Quantitative proteomics revealed extensive microenvironmental changes after stem cell transplantation

期刊论文