A database-based strategy of candidate generation was proposed for molecular design of new de-phenol extractants following the idea of finding new applications of existing commercial compounds. The strategy has the ad...A database-based strategy of candidate generation was proposed for molecular design of new de-phenol extractants following the idea of finding new applications of existing commercial compounds. The strategy has the advantage that the environmental, safety and health risks of candidate compounds are known and controllable. In this work, the Existing Commercial Compounds(ECC) database and special combined search strategy were developed as the base for the proposed CAMD method following such idea, and molecules for phenol extraction used in coking wastewater treatment were selected from the ECC database. The candidate solvents cover the following categories: ketones, esters, ethers, alcohols, anhydrides and benzene compounds, which are consistent with the de-phenol extractants commonly used in the industry or experiment. The compounds with higher partition coefficient and selectivity than widely used methyl isobutyl ketone(MIBK) are mainly ketones. 26 obtained molecules show higher partition coefficient and selectivity than MIBK, which are suggested to be further investigated by experiment. Furthermore, analysis of these potential molecules may present the effective functional groups as the initial group set to generate new molecular structures of de-phenol extractants. The results show that the proposed method enables us to efficiently generate chemicals with benefits of less time, less economical cost, and known environmental impact as well.展开更多
With the delivery of a great deal remote sensing data to land from Landsat constantly, Remote Sensing Satellite Ground Station accumulates abundant satellite remote sensing data. For lack of effective data mining (DM)...With the delivery of a great deal remote sensing data to land from Landsat constantly, Remote Sensing Satellite Ground Station accumulates abundant satellite remote sensing data. For lack of effective data mining (DM) and knowledge Discovery from Databases (KDD technique) to these data, most part of the information cannot be usede fficiently. Technical innovation and improvement of the traditional DM and KDD, study of the data mining and KDD will both increase the interpretation level and intelligentized, and moreover explore and utilize the remote sensing information at the maximum degree. Based on the traditional data mining and KDD, the authors probed the technical flow of DM and KDD of the remote sensing, designed the systematical framework of multi-sources remote sensing DM, put forward a prototypeEstablished a base for further exploring andsystem.of multi-sources remote sensing DM system. developing multi-sources remote sensing DM system.展开更多
基金Supported by the National Natural Science Foundation of China(Grant No.2156112001)National Basic Science Data Sharing Service Project(DKA2017-12-02-05)
文摘A database-based strategy of candidate generation was proposed for molecular design of new de-phenol extractants following the idea of finding new applications of existing commercial compounds. The strategy has the advantage that the environmental, safety and health risks of candidate compounds are known and controllable. In this work, the Existing Commercial Compounds(ECC) database and special combined search strategy were developed as the base for the proposed CAMD method following such idea, and molecules for phenol extraction used in coking wastewater treatment were selected from the ECC database. The candidate solvents cover the following categories: ketones, esters, ethers, alcohols, anhydrides and benzene compounds, which are consistent with the de-phenol extractants commonly used in the industry or experiment. The compounds with higher partition coefficient and selectivity than widely used methyl isobutyl ketone(MIBK) are mainly ketones. 26 obtained molecules show higher partition coefficient and selectivity than MIBK, which are suggested to be further investigated by experiment. Furthermore, analysis of these potential molecules may present the effective functional groups as the initial group set to generate new molecular structures of de-phenol extractants. The results show that the proposed method enables us to efficiently generate chemicals with benefits of less time, less economical cost, and known environmental impact as well.
文摘With the delivery of a great deal remote sensing data to land from Landsat constantly, Remote Sensing Satellite Ground Station accumulates abundant satellite remote sensing data. For lack of effective data mining (DM) and knowledge Discovery from Databases (KDD technique) to these data, most part of the information cannot be usede fficiently. Technical innovation and improvement of the traditional DM and KDD, study of the data mining and KDD will both increase the interpretation level and intelligentized, and moreover explore and utilize the remote sensing information at the maximum degree. Based on the traditional data mining and KDD, the authors probed the technical flow of DM and KDD of the remote sensing, designed the systematical framework of multi-sources remote sensing DM, put forward a prototypeEstablished a base for further exploring andsystem.of multi-sources remote sensing DM system. developing multi-sources remote sensing DM system.
