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S XD

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S olvent e X traction D atabase. S XD. Vitaly Solov’ev Institut de Composés Physiologiquement Actifs, Ac. Sci. Russ. Nicolas Sieffert et Alexandre Varnek * Laboratoire d’Infochimie, UMR 7551 CNRS, ULP, Strasbourg. 2. Global Process of Transformation of Knowledge and Intelligence.

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  1. Solvent eXtraction Database SXD Vitaly Solov’ev Institut de Composés Physiologiquement Actifs, Ac. Sci. Russ. Nicolas Sieffert et Alexandre Varnek * Laboratoire d’Infochimie, UMR 7551 CNRS, ULP, Strasbourg

  2. 2 Global Process of Transformation of Knowledge and Intelligence Knowledge Continuous, Uninterrupted Forms Discrete, Digital Forms

  3. 3 Global Process of Transformation of Knowledge and Intelligence Databases Handbooks Reference books Scientific publications Industrial reports Databases

  4. 4 History of Solvent Extraction Database (SXD) Development SXD - 1998 Bibliographic SXD (~ 12 000 records) - 1999 Presentation of SXD Project in INIST (Nancy) Factual SXD: - 1999 Prototype of SXD (ChemOffice version) - 1999 Prototype of SXD (CHED version) - 2000 Stand-alone SXD (Original version, DELPHI) - 2003 Internet Client-ServerSXD (MySQL, PostgreSQL) DATA: Prepared > 4 000 records Available for users 1200 records

  5. Solvent eXtraction Database 5 SXD Database Informational Content Data Sources Types of Data Data Presentation Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System

  6. Solvent Extraction DatabaseTwo Groups of Components for Database 6 SXD Database Informational Content Data Sources Types of Data Data Presentation Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System

  7. Sources of experimental data on solvent extraction 7 SXD • SEPSYS, Bibliographic DB, W. J. McDowell and B. Moyer (1983) • ~ 4500 Records • SEDATA, Factual INTERNET DB, Japan • ~ 17.000 Records • General Scientific andChemicalDatabases: • Chemical Abstracts (CAS) • Science Citation Index (STN) • PASCAL (INIST) • more than 20.000 papers • 50.000 – 70.000 extraction systems since 1970

  8. 8 Handbooks on Solvent Extraction of Inorganic Compounds published in Russia SXD "Solvent Extraction", M., ATOMIZDAT, 1976, 3 V., 1272 PP. A. Rozen, Ed. (1997 References, 1990 Tables, 2235 Figures) B. V. Martinov "Extraction by Organic Acids and Their Salts. Selected Experimental Data", M., ENERGOATOMIZDAT, 1989, 272 PP. E. A. Mejov "Extraction by Amines and Quaternary Ammonium Bases: Actinides. Selected Experimental Data", M., ENERGOATOMIZDAT, 1987, 280 PP. Z. I. Nikolotova "Extraction of Lanthanides and Actinides by Neutral Extractants", M., ENERGOATOMIZDAT, 1987 E. A. Mejov "Extraction by Amines and Quaternary Ammonium Bases: Actinides. Selected Experimental Data", M., ENERGOATOMIZDAT, 1999, 280 PP. Z. I. Nikolotova "Extraction of Lanthanides and Actinides by Neutral Extractants", M., ENERGOATOMIZDAT, 1999 Bulletin "Extraction and Ion Exchange" (12 issues/year) 1963-1991, Siberian Branch Acad. Sci. Russ., Novosibirsk

  9. Solvent Extraction DatabaseType of Information Contents 9 SXD Database 1. Bibliography 2. Chem. structures 3. Facts Informational Content Data Sources Types of Data Data Presentation Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System 85 fields describing one extraction system

  10. Solvent Extraction DatabaseData Presentation 10 SXD 1. Structures 2. Texts 3. Numbers 4. Tables 5. Graphs Database Informational Content Data Sources Types of Data Data Presentation Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System

  11. Solvent Extraction DatabaseOperation System Platform 11 SXD Database Windows 9*/ME/NT/2K/XP Linux Informational Content Data Sources Types of Data Data Presentation Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System

  12. Solvent Extraction DatabasePersonal and Distributed Management Systems 12 SXD Database Stand-Alone Application Internet Client-Server Application Informational Content Data Sources Types of Data Data Presentation Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System

  13. Solvent Extraction DatabaseData Fields of Database Record 13 SXD Database Informational Content Data Sources Types of Data Data Presentation Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System

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

  15. Solvent Extraction DatabaseData Blocks of SXD Record 15 SXD I. Description of Extraction System II. Extraction Properties III. Bibliographic Data

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

  17. Solvent Extraction DatabaseI. Description of Extraction System 17 SXD 1. Extractant 2. Extracted Species 3. Phases 4. Experimental Conditions

  18. Description of Extraction SystemExtractant 18 SXD 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

  19. Solvent Extraction DatabaseI. Description of Extraction System 19 SXD 1. Extractant 2. Extracted Species 3. Phases 4. Experimental Conditions

  20. 20 Description of Extraction SystemExtracted Species SXD 2. Extracted Species 2.1. Formula of element 2.2. Name 2.3. Compound (Salt, etc.) 2.4. Concentration units min, max, single

  21. Solvent Extraction DatabaseI. Description of Extraction System 21 SXD 1. Extractant 2. Extracted Species 3. Phases 4. Experimental Conditions

  22. 22 Description of Extraction SystemPhases SXD 3. Phases 3.1. Organic Phase Solvents Conc., Units Background Compounds Conc., Units 3.2. Aqueous Phase Background Compounds Conc., Units Ionic Strength pH

  23. Solvent Extraction DatabaseI. Description of Extraction System 23 SXD 1. Extractant 2. Extracted Species 3. Phases 4. Experimental Conditions

  24. 24 Description of Extraction SystemExperimental Conditions SXD 4. Experimental Conditions 4.1. Temperature Units 4.2. Pressure Units 4.2. Equilibration Conditions 4.3. Experimental Techniques 4.4. Remarks

  25. Solvent Extraction DatabaseData Blocks of SXD Record 25 SXD I. Description of Extraction System II. Extraction Properties III. Bibliographic Data

  26. Solvent Extraction DatabaseII. Extraction Properties 26 SXD 1. Thermodynamic extraction data 2. Kinetic extraction data 3. Functional dependencies (curves and tables)

  27. Solvent Extraction DatabaseII. Extraction Properties 27 SXD 1. Thermodynamic extraction data 2. Kinetic extraction data 3. Functional dependencies (curves and tables)

  28. 28 Extraction PropertiesThermodynamic extraction data SXD 1. Equilibrium Extraction Data 1.1. Chemical Reaction or Extracted Compound 1.2. Thermodynamic Functions for Extraction Equilibrium (Logb, DG, DH, DS, LogD) 1.4. Separation Factor aA,B for A and B metals 1.3. Property Names and Values for any 6 of 12 Parameters

  29. 29 Extraction PropertiesEquilibrium Extraction Parameters SXD Set of Parameters: Decontamination Factor Enrichment Factor (S) Extraction Factor (Dm) Fraction Extracted (%E) Fraction Extracted Max (max %E) Partition Constant (Kod) Partition Ratio (Kd) Phase Volume Ration (r) Phase Flowrate Ratio pH1/2 Transfer Activity Coefficient Ultimate Capacity 2. Equilibrium Extraction Data 2.1. Chemical Reaction or Extracted Compound 2.2. Thermodynamic Functions for Extraction Equilibrium (Logb, DG, DH, DS, LogD) 2.4. Separation Factor aA,B for A and B metals 2.3. Property Names and Values for any 6 of 12 Parameters

  30. 30 Extraction PropertiesEquilibrium Extraction Parameters SXD Set of Parameters: Decontamination Factor Enrichment Factor (S) Extraction Factor (Dm) Fraction Extracted (%E) Fraction Extracted Max (max %E) Partition Constant (Kod) Partition Ratio (Kd) Phase Volume Ration (r) Phase Flowrate Ratio pH1/2 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. 2. Equilibrium Extraction Data 2.1. Chemical Reaction or Extracted Compound 2.2. Thermodynamic Functions for Extraction Equilibrium (Logb, DG, DH, DS, LogD) 2.4. Separation Factor aA,B for A and B metals 2.3. Property Names and Values for any 6 of 12 Parameters

  31. Solvent Extraction DatabaseII. Extraction Properties 31 SXD 1. Thermodynamic extraction data 2. Kinetic extraction data 3. Functional dependencies (curves and tables)

  32. 32 Extraction PropertiesKinetic extraction data SXD 2. Data for extraction kinetics 2.1. Chemical Reaction 2.2. Kinetic parameters Rate Const., DG#, DH#, DS#, T

  33. Solvent Extraction DatabaseII. Extraction Properties 33 SXD 1. Thermodynamic extraction data 2. Kinetic extraction data 3. Functional dependencies (curves and tables)

  34. 34 Extraction PropertiesFunctional Dependencies SXD 3. Functional Dependencies 3.1. Graph Y = F(X) Axis X: Property name, Units Axis Y: Property name, Units 3.2. Table : X and Y Columns 3.3. Curves comparison tools

  35. 35 Extraction PropertiesFunctional Dependencies SXD 3. Functional Dependencies 3.1. Graph Y = F(X) Axis X: Property name, Units Axis Y: Property name, Units 3.2. Table : X and Y Columns 3.3. Curves comparison tools

  36. Solvent Extraction DatabaseData Blocks of SXD Record 36 SXD I. Description of Extraction System II. Extraction Properties III. Bibliographic Data

  37. Solvent Extraction DatabaseBibliographic Fields of SXD Record 37 SXD III. Bibliographic Data 1. Authors 2. Title 3. Source and Date 4. Keywords 5. Abstract 6. Addresses

  38. Solvent Extraction DatabaseData Editors 38 SXD Database Informational Content Data Sources Types of Data Presentation of Data Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System

  39. Solvent Extraction DatabaseData Editors 39 SXD Internal Editors: EdChemS - MOL EdiSDF - SDF EdiTXT - TXT External Editors: ChemDraw - MOL ISIS/Draw - MOL

  40. Solvent Extraction DatabaseData preparation 40 SXD Graphical Digitazer Transforming graphical information into digital form

  41. Solvent Extraction DatabaseExport and Import of Data 41 SXD Database Informational Content Data Sources Types of Data Presentation of Data Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System

  42. Solvent Extraction DatabaseExport and Import of Data 42 SXD 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 format Structure Data File Internal format

  43. Solvent Extraction DatabaseSearch System 43 SXD Database Informational Content Data Sources Types of Data Presentation of Data Software development OS Platform Personal or Distributed InternalFormats Data Fields Data Editors Export/Import of Data Search System

  44. Solvent Extraction DatabaseData Fields and Search System 44 SXD 85 Data Fields are organized in12 relational Tables A search of information can be performed for any data field

  45. Solvent Extraction DatabaseSearch System 45 SXD Search for: 2D Structure and Substructure Graph Comparison Textual and Numerical Data

  46. SXD: Analysis of available experimental data 46 SXD > 4 000 Records > 300 Ligands > 50 Metals > 30 Diluents

  47. SXD: Analysis of available experimental dataLigands 47 SXD All ligands Ligand % acyclic 95 macrocyclic 5 All ligands P=O cont. ligands Group % P=O 30.4 S 23.5 N-C=O 9.3 nPO % 1 25.3 2 3.8 3 0.3 4 1.0

  48. SXD: Analysis of available experimental dataMetals 48 SXD % Actinides Lanthanides Trans. metals

  49. SXD: Analysis of available experimental dataDiluents 49 SXD % benzene chloroform CCl4 toluene C6H12 C2H4Cl2

  50. Solvent Extraction DatabaseConclusion 50 SXD 1. SXD contains ~ 4000 Records Textual, numerical, structural and graphical data 85 Information fields 2. Two types of SXD Application Stand-alone Internet client-server 3. Originalities Structure and substructure search Search and comparison of curves Data editors 4. SXD is a part of ISIDA Project