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SXD SXD Solvent eXtraction Database Solvent eXtraction Database V. P. Solov’ev, N. Sieffert, A. Varnek,

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Presentation on theme: "SXD SXD Solvent eXtraction Database Solvent eXtraction Database V. P. Solov’ev, N. Sieffert, A. Varnek,"— Presentation transcript:

1 SXD SXD Solvent eXtraction Database Solvent eXtraction Database V. P. Solov’ev, N. Sieffert, A. Varnek,

2 2 Knowledg e Global Process of Transformation of Knowledge and Intelligence Discrete, Digital FormsContinuous, Uninterrupted Forms

3 Handbooks Reference Books, etc. Databases 3 Global Process of Transformation of Knowledge and Intelligence

4 Database Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System Information Data Sources Types of Data Presentation of Data 4 Solvent Extraction Database Two Groups of Components for Database SXD

5 Database Information Data Sources Types of Data Presentation of Data 5 Solvent Extraction Database Two Groups of Components for Database SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System

6 SEPSYS, Bibliographic DB, W. J. McDowell and B. Moyer ~ 4500 Records SEDATA, Factual INTERNET DB, Japan ~ 17.000 Records Bibliography Search in Databases: PASCAL, INIST Science Citation Index, STN Chemical Abstracts, CAS  more than 20.000 papers  50.000 – 70.000 extraction systems since 1970 6 SXD Solvent Extraction Database Data Sources

7 Database Information Data Sources Types of Data Presentation of Data 7 Solvent Extraction Database Type of Information Contents SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System 1. Bibliography 2. Chem. Structures 3. Facts

8 Database Information Data Sources Types of Data Presentation of Data 8 Solvent Extraction Database Data Presentation SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System 1. Text 2. Tables 3. Figures 4. Graphs

9 Database Information Data Sources Types of Data Presentation of Data 9 Solvent Extraction Database Operation System Platform SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System Windows 9*/ME/NT/2K/XP Unix

10 Database Information Data Sources Types of Data Presentation of Data 10 Solvent Extraction Database Personal and Distributed Management Systems SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System Stand-Alone Application Internet Client-Server Application

11 Database Information Data Sources Types of Data Presentation of Data 11 Solvent Extraction Database Personal and Distributed Management Systems SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System Paradox SQL

12 Database Information Data Sources Types of Data Presentation of Data 12 Solvent Extraction Database Data Fields of Database Record SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System

13 13 Solvent Extraction Database Data Blocks of SXD Record SXD I. Description of Extraction System II. Extraction Properties III. Bibliographic Data

14 14 Solvent Extraction Database Data Blocks of SXD Record SXD I. Description of Extraction System II. Extraction Properties III. Bibliographic Data

15 15 Solvent Extraction Database I. Description of Extraction System SXD 1. Extractant 2. Extracted Species 3. Phases 4. Experimental Conditions

16 16 Solvent Extraction Database I. Description of Extraction System SXD 1. Extractant 2. Extracted Species 3. Phases 4. Experimental Conditions

17 17 SXD Description of Extraction System Extractant 1. Extractant 1.1. 2D Structure 1.2. 3D Structure 1.3. Name 1.4. Short Name 1.5. Ligand Class 1.6. Name(s) of CoExtractant(s) 1.7. Formula 1.8. Molecular Weight 1.9. CAS Number 1.10. Abbreviation 1.11. Symbol Name for Reaction 1.12. Concentration units min, max, single

18 18 SXD 1. Extractant 2. Extracted Species 3. Phases 4. Experimental Conditions Solvent Extraction Database I. Description of Extraction System

19 SXD 19 2. Extracted Species (Chem. Forms of Metals) 2.1. Formula for Metal 2.2. Name 2.3. Compound (Salt, etc.) 2.4. Concentration units min, max, single Description of Extraction System Extracted Species (Metal Forms)

20 20 SXD 1. Extractant 2. Extracted Species 3. Phases 4. Experimental Conditions Solvent Extraction Database I. Description of Extraction System

21 SXD 21 Description of Extraction System Phases 3. Phases 3.1. Organic Phase Solvents Conc., Units Background Compounds Conc., Units 3.2. Water Phase Background Compounds Conc., Units Ionic Strength pH

22 22 SXD 1. Extractant 2. Extracted Species 3. Phases 4. Experimental Conditions Solvent Extraction Database I. Description of Extraction System

23 SXD 23 Description of Extraction System Experimental Conditions 4. Experimental Conditions 4.1. Temperature Units 4.2. Pressure Units 4.2. Equilibration Conditions 4.3. Experimental Techniques 4.4. Remarks

24 24 Solvent Extraction Database Data Blocks of SXD Record SXD I. Description of Extraction System II. Extraction Properties III. Bibliographic Data

25 25 Solvent Extraction Database II. Extraction Properties SXD 1. Functional Dependences 2. Equilibrium Extraction Parameters 3. Parameters for Kinetic Processes

26 26 Solvent Extraction Database II. Extraction Properties SXD 1. Functional Dependences 2. Equilibrium Extraction Parameters 3. Parameters for Kinetic Processes

27 SXD 27 Extraction Properties Functional Dependences 1. Functional Dependences 1.1. Graph Y = F(X) Axis X Property name, Units Axis Y Property name, Units 1.2. Table X and Y Columns

28 28 Solvent Extraction Database II. Extraction Properties SXD 1. Functional Dependences 2. Equilibrium Extraction Parameters 3. Parameters for Kinetic Processes

29 SXD 29 Extraction Properties Equilibrium Extraction Parameters 2. Equilibrium Extraction Parameters 2.1. Chemical Reaction or Extracted Compound 2.2. Thermodynamic Functions for Extraction Equilibrium (Log ,  G,  H,  S, LogD) 2.4. Separation Factor  A,B for A and B metals 2.3. Property Names and Values for any 6 of 12 Parameters

30 SXD 30 Extraction Properties Equilibrium Extraction Parameters 2. Equilibrium Extraction Parameters 2.1. Chemical Reaction or Extracted Compound 2.2. Thermodynamic Functions for Extraction Equilibrium (Log ,  G,  H,  S, LogD) 2.4. Separation Factor  A,B for A and B metals 2.3. Property Names and Values for any 6 of 12 Parameters Set of Parameters: Decontamination Factor Enrichment Factor (S) Extraction Factor (D m ) Fraction Extracted (%E) Fraction Extracted Max (max %E) Partition Constant (K od ) Partition Ratio (K d ) Phase Volume Ration (r) Phase Flowrate Ratio pH 1/2 Transfer Activity Coefficient Ultimate Capacity

31 SXD 31 Extraction Properties Equilibrium Extraction Parameters 2. Equilibrium Extraction Parameters 2.1. Chemical Reaction or Extracted Compound 2.2. Thermodynamic Functions for Extraction Equilibrium (Log ,  G,  H,  S, LogD) 2.4. Separation Factor  A,B for A and B metals 2.3. Property Names and Values for any 6 of 12 Parameters Set of Parameters: Decontamination Factor Enrichment Factor (S) Extraction Factor (D m ) Fraction Extracted (%E) Fraction Extracted Max (max %E) Partition Constant (K od ) Partition Ratio (K d ) Phase Volume Ration (r) Phase Flowrate Ratio pH 1/2 Transfer Activity Coefficient Ultimate Capacity Rice N. M., Irving H. M. N. H., Leonard M. A. Nomenclature for Liquid-Liquid Distribution (Solvent Extraction) (IUPAC Recommendations 1993) Pure Appl. Chem., 1993, Vol. 65, No. 11, pp. 2373-2396.

32 32 Solvent Extraction Database II. Extraction Properties SXD 1. Functional Dependences 2. Equilibrium Extraction Parameters 3. Parameters for Kinetic Processes

33 SXD 33 Extraction Properties Parameters for Kinetic Processes 3. Parameters for Kinetic Processes 3.1. Chemical Reaction 3.2. Kinetic parameters Rate Const.,  G #,  H #,  S #, T

34 34 Solvent Extraction Database Data Blocks of SXD Record SXD I. Description of Extraction System II. Extraction Properties III. Bibliographic Data

35 35 Solvent Extraction Database Bibliographic Fields of SXD Record SXD III. Bibliographic Data 1. Authors 2. Title 3. Source and Date 4. Keywords 5. Abstract 6. Addresses

36 Database Information Data Sources Types of Data Presentation of Data 36 Solvent Extraction Database Data Editors SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System

37 37 Solvent Extraction Database Data Editors SXD Internal Editors: EdChemS - MOL EdiSDF - SDF EdiTXT - TXT External Editors: ChemDraw - MOL ISIS/Draw - MOL

38 Database Information Data Sources Types of Data Presentation of Data 38 Solvent Extraction Database Export and Import of Data SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System

39 39 Solvent Extraction Database Export and Import of Data SXD Information Exchange Structure-Data File (SDF) MDL Information System Inc. A. Dalby, J.G. Nourse, W.D. Hounshell, A.K.I. Gushurst, D.L. Grier, B.A. Leland, J. Laufer J. Chem. Inf. Comput. Sci., 1992, 32, 244-255 External Structure Data File Internal Paradox or SQL Table

40 40 Solvent Extraction Database Import of Factual and Textual Data SXD Bibliography SEPSYS PASCAL SCI CA Facts SEDATA Structure Data File Internal File Converters Internal Paradox or SQL Table

41 41 Solvent Extraction Database Import of Plots and Figures SXD Graphical Digitazer Transforming graphical information into digital form

42 Database Information Data Sources Types of Data Presentation of Data 42 Solvent Extraction Database Search System SXD Management System OS Platform Personal or Distributed Internal Formats Data Fields Data Editors Export/Import of Data Search System

43 43 Solvent Extraction Database Data Fields and Search System SXD 85 Data Fields are organized in 12 relational Tables A search of information can be performed for any data field

44 44 Solvent Extraction Database Search System SXD Textual and Numerical Data Search for: 2D Structure and Substructure Graph Comparison

45 45 Solvent Extraction Database Conclusion SXD 1. SXD contains ~ 1000 Records Textual, numerical, structural and graphical data 85 Information Fields 2. Two types of SXD Application Stand-Alone - Delphi Source Code 18 000 Lines Tools 8 000 Lines Internet Client-Server - 30 000 Lines of Source Code 3. Original Substructure search algorithm Comparison of Functional dependences and Graphs 4. Concepts recommended by IUPAC for solvent extraction 5. SXD is the constituent of ISIDA Project

46 46 ACKNOWLEDGEMENTS Nicolas JOB Olga KLYMCHUK

47 Bibliographic Solvent Extraction Database ChemFinder Pro database management system 47 BSXD Fields of Database Record: 1. Authors 2. Title 3. Source and Date 4. Keywords 5. Abstract 6. Addresses

48 48 Bibliographic Solvent Extraction Database BSXD-SDF database management system 48 BSXD Fields of Database Record: 1. Authors 2. Title 3. Source and Date 4. Keywords 5. Abstract 6. Addresses

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