Structural Formula

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Roland Pusch - One of the best experts on this subject based on the ideXlab platform.

  • Use of TEM-EDX for Structural Formula identification of clay minerals: a case study of Di Linh bentonite, Vietnam
    Journal of Applied Crystallography, 2019
    Co-Authors: Thao Hoang-minh, Jörn Kasbohm, Lan Nguyen-thanh, Pham Thi Nga, Le Thi Lai, Nguyen Thuy Duong, Nguyen Duc Thanh, Nguyen Thi Minh Thuyet, Dao Duy Anh, Roland Pusch
    Abstract:

    Transmission electron microscopy linked with energy-dispersive X-ray spectroscopy (TEM-EDX) was applied to characterize mineralogical signals of weathering processes in the Di Linh bentonite deposit (Vietnam) and to visualize the effects of Na activation on the smectitic phases. Modelling of X-ray diffraction patterns (oriented mount) was applied in order to refine the computed Structural Formula. X-ray diffraction, X-ray fluorescence and Fourier-transform infrared spectroscopy (FT-IR) methods were also applied to verify the TEM-EDX results. An Excel-based routine has been developed in this research to allow fast computation of Structural Formulae and classification of the investigated clay particles. This routine supports the acquirement of 100–300 TEM-EDX analyses as a representative set of individual particles for each sample. The Excel-based routine involves end members of different clay-mineral groups and interstratifications with two or three members (e.g. illite–smectite interstratifications – IS-ml; dioctahedral vermiculite–smectite interstratifications – diVS-ml; and kaolinite–montmorillonite–dioctahedral vermiculite interstratifications – KSV-ml). The routine is now freely available. According to the identification procedure, the

  • use of tem edx for Structural Formula identification of clay minerals a case study of di linh bentonite vietnam
    Journal of Applied Crystallography, 2019
    Co-Authors: Thao Hoangminh, Jörn Kasbohm, Pham Thi Nga, Nguyen Thuy Duong, Nguyen Duc Thanh, Nguyen Thi Minh Thuyet, Dao Duy Anh, Lan Nguyenthanh, Le Thi Lai, Roland Pusch
    Abstract:

    Transmission electron microscopy linked with energy-dispersive X-ray spectroscopy (TEM-EDX) was applied to characterize mineralogical signals of weathering processes in the Di Linh bentonite deposit (Vietnam) and to visualize the effects of Na activation on the smectitic phases. Modelling of X-ray diffraction patterns (oriented mount) was applied in order to refine the computed Structural Formula. X-ray diffraction, X-ray fluorescence and Fourier-transform infrared spectroscopy (FT-IR) methods were also applied to verify the TEM-EDX results. An Excel-based routine has been developed in this research to allow fast computation of Structural Formulae and classification of the investigated clay particles. This routine supports the acquirement of 100–300 TEM-EDX analyses as a representative set of individual particles for each sample. The Excel-based routine involves end members of different clay-mineral groups and interstratifications with two or three members (e.g. illite–smectite interstratifications – IS-ml; dioctahedral vermiculite–smectite interstratifications – diVS-ml; and kaolinite–montmorillonite–dioctahedral vermiculite interstratifications – KSV-ml). The routine is now freely available. According to the identification procedure, the <2 µm fraction of the Di Linh bentonite (Vietnam) is composed mainly of K- and charge-deficient illite–smectite interstratifications (or diVS-ml): montmorillonite-rich randomly ordered (R0) type and illite-rich regularly ordered (R1) type. Additionally, Fe-poor KSV-ml was identified. Industrial Na activation of the Di Linh bentonite resulted in an increase of the R1 diVS-ml portion and dissolution of a large part of the smectite-rich phases. The TEM-EDX approach also gave analytical proof of a sedimentary process for Di Linh smectite. The parent muscovite was altered in two different environments: (i) K-leaching and layer-wise alteration into kaolinite (weathering), and (ii) further edge-controlled alteration of mica into lath-like montmorillonite particles associated with a dissolution of kaolinite layers from the former kaolinite–mica intergrowths by heat impact (basalt flow).

Zhi Tang - One of the best experts on this subject based on the ideXlab platform.

  • pharmki a retrieval system of chemical Structural Formula based on graph similarity
    2018 IEEE Conference on Multimedia Information Processing and Retrieval (MIPR), 2018
    Co-Authors: Xiaoqing Lyu, Penghui Sun, Bei Wang, Chengcui Zhang, Zhi Tang
    Abstract:

    Different from conventional media type, chemical Structural Formula (CSF) is a primary search target as a unique identifier for each compound in the research field of medical information retrieval. This paper introduces a graph-based CSF retrieval system, PharmKi, accepting the photos taken from smartphones and the sketches drawn on tablet PCs as inputs. To establish a compact yet efficient hypergraph representation for molecules, we propose a graph-isomorphism-based algorithm for evaluating the spatial similarity among graphical CSFs, as well as selecting dominant acyclic subgraphs on the basis of overlapping analysis. The results of comparative study demonstrate that the proposed method outperforms the existing methods with regard to accuracy and efficiency.

  • a free sketch recognition method for chemical Structural Formula
    Document Analysis Systems, 2018
    Co-Authors: Penghui Sun, Yan Chen, Xiaoqing Lyu, Bei Wang, Zhi Tang
    Abstract:

    Chemical Structural Formula(CSF) recognition plays an important role in the molecular design and component retrieval. However, sketch-based CSF recognition remains an obstacle in current retrieval systems. This paper introduces a system for sketch CSF recognition on smart mobile devices. A dual-mode-based method is proposed to distinguish the gestures for character inputs and non-character inputs instead of the ordinary segmentation approaches. An attribute graph model is established to describe effectively all necessary information of a sketched CSF. Chemical knowledge is adopted to refine the candidates of structure relationship among elements. The experiments results demonstrate that the proposed method outperforms the existing methods for free-sketch CSFs on effectiveness and flexibility.

  • DAS - A Free-Sketch Recognition Method for Chemical Structural Formula
    2018 13th IAPR International Workshop on Document Analysis Systems (DAS), 2018
    Co-Authors: Penghui Sun, Yan Chen, Xiaoqing Lyu, Bei Wang, Zhi Tang
    Abstract:

    Chemical Structural Formula(CSF) recognition plays an important role in the molecular design and component retrieval. However, sketch-based CSF recognition remains an obstacle in current retrieval systems. This paper introduces a system for sketch CSF recognition on smart mobile devices. A dual-mode-based method is proposed to distinguish the gestures for character inputs and non-character inputs instead of the ordinary segmentation approaches. An attribute graph model is established to describe effectively all necessary information of a sketched CSF. Chemical knowledge is adopted to refine the candidates of structure relationship among elements. The experiments results demonstrate that the proposed method outperforms the existing methods for free-sketch CSFs on effectiveness and flexibility.

  • MIPR - PharmKi: A Retrieval System of Chemical Structural Formula Based on Graph Similarity
    2018 IEEE Conference on Multimedia Information Processing and Retrieval (MIPR), 2018
    Co-Authors: Xiaoqing Lyu, Penghui Sun, Bei Wang, Chengcui Zhang, Zhi Tang
    Abstract:

    Different from conventional media type, chemical Structural Formula (CSF) is a primary search target as a unique identifier for each compound in the research field of medical information retrieval. This paper introduces a graph-based CSF retrieval system, PharmKi, accepting the photos taken from smartphones and the sketches drawn on tablet PCs as inputs. To establish a compact yet efficient hypergraph representation for molecules, we propose a graph-isomorphism-based algorithm for evaluating the spatial similarity among graphical CSFs, as well as selecting dominant acyclic subgraphs on the basis of overlapping analysis. The results of comparative study demonstrate that the proposed method outperforms the existing methods with regard to accuracy and efficiency.

Pham Thi Nga - One of the best experts on this subject based on the ideXlab platform.

  • Use of TEM-EDX for Structural Formula identification of clay minerals: a case study of Di Linh bentonite, Vietnam
    Journal of Applied Crystallography, 2019
    Co-Authors: Thao Hoang-minh, Jörn Kasbohm, Lan Nguyen-thanh, Pham Thi Nga, Le Thi Lai, Nguyen Thuy Duong, Nguyen Duc Thanh, Nguyen Thi Minh Thuyet, Dao Duy Anh, Roland Pusch
    Abstract:

    Transmission electron microscopy linked with energy-dispersive X-ray spectroscopy (TEM-EDX) was applied to characterize mineralogical signals of weathering processes in the Di Linh bentonite deposit (Vietnam) and to visualize the effects of Na activation on the smectitic phases. Modelling of X-ray diffraction patterns (oriented mount) was applied in order to refine the computed Structural Formula. X-ray diffraction, X-ray fluorescence and Fourier-transform infrared spectroscopy (FT-IR) methods were also applied to verify the TEM-EDX results. An Excel-based routine has been developed in this research to allow fast computation of Structural Formulae and classification of the investigated clay particles. This routine supports the acquirement of 100–300 TEM-EDX analyses as a representative set of individual particles for each sample. The Excel-based routine involves end members of different clay-mineral groups and interstratifications with two or three members (e.g. illite–smectite interstratifications – IS-ml; dioctahedral vermiculite–smectite interstratifications – diVS-ml; and kaolinite–montmorillonite–dioctahedral vermiculite interstratifications – KSV-ml). The routine is now freely available. According to the identification procedure, the

  • use of tem edx for Structural Formula identification of clay minerals a case study of di linh bentonite vietnam
    Journal of Applied Crystallography, 2019
    Co-Authors: Thao Hoangminh, Jörn Kasbohm, Pham Thi Nga, Nguyen Thuy Duong, Nguyen Duc Thanh, Nguyen Thi Minh Thuyet, Dao Duy Anh, Lan Nguyenthanh, Le Thi Lai, Roland Pusch
    Abstract:

    Transmission electron microscopy linked with energy-dispersive X-ray spectroscopy (TEM-EDX) was applied to characterize mineralogical signals of weathering processes in the Di Linh bentonite deposit (Vietnam) and to visualize the effects of Na activation on the smectitic phases. Modelling of X-ray diffraction patterns (oriented mount) was applied in order to refine the computed Structural Formula. X-ray diffraction, X-ray fluorescence and Fourier-transform infrared spectroscopy (FT-IR) methods were also applied to verify the TEM-EDX results. An Excel-based routine has been developed in this research to allow fast computation of Structural Formulae and classification of the investigated clay particles. This routine supports the acquirement of 100–300 TEM-EDX analyses as a representative set of individual particles for each sample. The Excel-based routine involves end members of different clay-mineral groups and interstratifications with two or three members (e.g. illite–smectite interstratifications – IS-ml; dioctahedral vermiculite–smectite interstratifications – diVS-ml; and kaolinite–montmorillonite–dioctahedral vermiculite interstratifications – KSV-ml). The routine is now freely available. According to the identification procedure, the <2 µm fraction of the Di Linh bentonite (Vietnam) is composed mainly of K- and charge-deficient illite–smectite interstratifications (or diVS-ml): montmorillonite-rich randomly ordered (R0) type and illite-rich regularly ordered (R1) type. Additionally, Fe-poor KSV-ml was identified. Industrial Na activation of the Di Linh bentonite resulted in an increase of the R1 diVS-ml portion and dissolution of a large part of the smectite-rich phases. The TEM-EDX approach also gave analytical proof of a sedimentary process for Di Linh smectite. The parent muscovite was altered in two different environments: (i) K-leaching and layer-wise alteration into kaolinite (weathering), and (ii) further edge-controlled alteration of mica into lath-like montmorillonite particles associated with a dissolution of kaolinite layers from the former kaolinite–mica intergrowths by heat impact (basalt flow).

Nguyen Thuy Duong - One of the best experts on this subject based on the ideXlab platform.

  • Use of TEM-EDX for Structural Formula identification of clay minerals: a case study of Di Linh bentonite, Vietnam
    Journal of Applied Crystallography, 2019
    Co-Authors: Thao Hoang-minh, Jörn Kasbohm, Lan Nguyen-thanh, Pham Thi Nga, Le Thi Lai, Nguyen Thuy Duong, Nguyen Duc Thanh, Nguyen Thi Minh Thuyet, Dao Duy Anh, Roland Pusch
    Abstract:

    Transmission electron microscopy linked with energy-dispersive X-ray spectroscopy (TEM-EDX) was applied to characterize mineralogical signals of weathering processes in the Di Linh bentonite deposit (Vietnam) and to visualize the effects of Na activation on the smectitic phases. Modelling of X-ray diffraction patterns (oriented mount) was applied in order to refine the computed Structural Formula. X-ray diffraction, X-ray fluorescence and Fourier-transform infrared spectroscopy (FT-IR) methods were also applied to verify the TEM-EDX results. An Excel-based routine has been developed in this research to allow fast computation of Structural Formulae and classification of the investigated clay particles. This routine supports the acquirement of 100–300 TEM-EDX analyses as a representative set of individual particles for each sample. The Excel-based routine involves end members of different clay-mineral groups and interstratifications with two or three members (e.g. illite–smectite interstratifications – IS-ml; dioctahedral vermiculite–smectite interstratifications – diVS-ml; and kaolinite–montmorillonite–dioctahedral vermiculite interstratifications – KSV-ml). The routine is now freely available. According to the identification procedure, the

  • use of tem edx for Structural Formula identification of clay minerals a case study of di linh bentonite vietnam
    Journal of Applied Crystallography, 2019
    Co-Authors: Thao Hoangminh, Jörn Kasbohm, Pham Thi Nga, Nguyen Thuy Duong, Nguyen Duc Thanh, Nguyen Thi Minh Thuyet, Dao Duy Anh, Lan Nguyenthanh, Le Thi Lai, Roland Pusch
    Abstract:

    Transmission electron microscopy linked with energy-dispersive X-ray spectroscopy (TEM-EDX) was applied to characterize mineralogical signals of weathering processes in the Di Linh bentonite deposit (Vietnam) and to visualize the effects of Na activation on the smectitic phases. Modelling of X-ray diffraction patterns (oriented mount) was applied in order to refine the computed Structural Formula. X-ray diffraction, X-ray fluorescence and Fourier-transform infrared spectroscopy (FT-IR) methods were also applied to verify the TEM-EDX results. An Excel-based routine has been developed in this research to allow fast computation of Structural Formulae and classification of the investigated clay particles. This routine supports the acquirement of 100–300 TEM-EDX analyses as a representative set of individual particles for each sample. The Excel-based routine involves end members of different clay-mineral groups and interstratifications with two or three members (e.g. illite–smectite interstratifications – IS-ml; dioctahedral vermiculite–smectite interstratifications – diVS-ml; and kaolinite–montmorillonite–dioctahedral vermiculite interstratifications – KSV-ml). The routine is now freely available. According to the identification procedure, the <2 µm fraction of the Di Linh bentonite (Vietnam) is composed mainly of K- and charge-deficient illite–smectite interstratifications (or diVS-ml): montmorillonite-rich randomly ordered (R0) type and illite-rich regularly ordered (R1) type. Additionally, Fe-poor KSV-ml was identified. Industrial Na activation of the Di Linh bentonite resulted in an increase of the R1 diVS-ml portion and dissolution of a large part of the smectite-rich phases. The TEM-EDX approach also gave analytical proof of a sedimentary process for Di Linh smectite. The parent muscovite was altered in two different environments: (i) K-leaching and layer-wise alteration into kaolinite (weathering), and (ii) further edge-controlled alteration of mica into lath-like montmorillonite particles associated with a dissolution of kaolinite layers from the former kaolinite–mica intergrowths by heat impact (basalt flow).

Jörn Kasbohm - One of the best experts on this subject based on the ideXlab platform.

  • Use of TEM-EDX for Structural Formula identification of clay minerals: a case study of Di Linh bentonite, Vietnam
    Journal of Applied Crystallography, 2019
    Co-Authors: Thao Hoang-minh, Jörn Kasbohm, Lan Nguyen-thanh, Pham Thi Nga, Le Thi Lai, Nguyen Thuy Duong, Nguyen Duc Thanh, Nguyen Thi Minh Thuyet, Dao Duy Anh, Roland Pusch
    Abstract:

    Transmission electron microscopy linked with energy-dispersive X-ray spectroscopy (TEM-EDX) was applied to characterize mineralogical signals of weathering processes in the Di Linh bentonite deposit (Vietnam) and to visualize the effects of Na activation on the smectitic phases. Modelling of X-ray diffraction patterns (oriented mount) was applied in order to refine the computed Structural Formula. X-ray diffraction, X-ray fluorescence and Fourier-transform infrared spectroscopy (FT-IR) methods were also applied to verify the TEM-EDX results. An Excel-based routine has been developed in this research to allow fast computation of Structural Formulae and classification of the investigated clay particles. This routine supports the acquirement of 100–300 TEM-EDX analyses as a representative set of individual particles for each sample. The Excel-based routine involves end members of different clay-mineral groups and interstratifications with two or three members (e.g. illite–smectite interstratifications – IS-ml; dioctahedral vermiculite–smectite interstratifications – diVS-ml; and kaolinite–montmorillonite–dioctahedral vermiculite interstratifications – KSV-ml). The routine is now freely available. According to the identification procedure, the

  • use of tem edx for Structural Formula identification of clay minerals a case study of di linh bentonite vietnam
    Journal of Applied Crystallography, 2019
    Co-Authors: Thao Hoangminh, Jörn Kasbohm, Pham Thi Nga, Nguyen Thuy Duong, Nguyen Duc Thanh, Nguyen Thi Minh Thuyet, Dao Duy Anh, Lan Nguyenthanh, Le Thi Lai, Roland Pusch
    Abstract:

    Transmission electron microscopy linked with energy-dispersive X-ray spectroscopy (TEM-EDX) was applied to characterize mineralogical signals of weathering processes in the Di Linh bentonite deposit (Vietnam) and to visualize the effects of Na activation on the smectitic phases. Modelling of X-ray diffraction patterns (oriented mount) was applied in order to refine the computed Structural Formula. X-ray diffraction, X-ray fluorescence and Fourier-transform infrared spectroscopy (FT-IR) methods were also applied to verify the TEM-EDX results. An Excel-based routine has been developed in this research to allow fast computation of Structural Formulae and classification of the investigated clay particles. This routine supports the acquirement of 100–300 TEM-EDX analyses as a representative set of individual particles for each sample. The Excel-based routine involves end members of different clay-mineral groups and interstratifications with two or three members (e.g. illite–smectite interstratifications – IS-ml; dioctahedral vermiculite–smectite interstratifications – diVS-ml; and kaolinite–montmorillonite–dioctahedral vermiculite interstratifications – KSV-ml). The routine is now freely available. According to the identification procedure, the <2 µm fraction of the Di Linh bentonite (Vietnam) is composed mainly of K- and charge-deficient illite–smectite interstratifications (or diVS-ml): montmorillonite-rich randomly ordered (R0) type and illite-rich regularly ordered (R1) type. Additionally, Fe-poor KSV-ml was identified. Industrial Na activation of the Di Linh bentonite resulted in an increase of the R1 diVS-ml portion and dissolution of a large part of the smectite-rich phases. The TEM-EDX approach also gave analytical proof of a sedimentary process for Di Linh smectite. The parent muscovite was altered in two different environments: (i) K-leaching and layer-wise alteration into kaolinite (weathering), and (ii) further edge-controlled alteration of mica into lath-like montmorillonite particles associated with a dissolution of kaolinite layers from the former kaolinite–mica intergrowths by heat impact (basalt flow).