SXD SXD Solvent eXtraction Database Solvent eXtraction Database 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 Knowledge Global Process of Transformation of Knowledge and Intelligence Discrete, Digital FormsContinuous, Uninterrupted Forms

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

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

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

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

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

Handbooks on Solvent Extraction of Inorganic Compounds published in Russia "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) , Siberian Branch Acad. Sci. Russ., Novosibirsk 8 SXD

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

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

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

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

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

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

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

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

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

18 SXD Description of Extraction System Extractant 1. Extractant D 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 Abbreviation Symbol Name for Reaction Concentration units min, max, single

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

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

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

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

SXD 24 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

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

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

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

SXD 28 Extraction Properties Thermodynamic extraction data 1. Equilibrium Extraction Data 1.1. Chemical Reaction or Extracted Compound 1.2. Thermodynamic Functions for Extraction Equilibrium (Log ,  G,  H,  S, LogD) 1.4. Separation Factor  A,B for A and B metals 1.3. Property Names and Values for any 6 of 12 Parameters

SXD 29 Extraction Properties Equilibrium Extraction Parameters 2. Equilibrium Extraction Data 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

SXD 30 Extraction Properties Equilibrium Extraction Parameters 2. Equilibrium Extraction Data 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

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

SXD 32 Extraction Properties Kinetic extraction data 2. Data for extraction kinetics 2.1. Chemical Reaction 2.2. Kinetic parameters Rate Const.,  G #,  H #,  S #, T

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

SXD 34 Extraction Properties Functional Dependencies 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

SXD 35 Extraction Properties Functional Dependencies 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 Database Data Blocks of SXD Record SXD I. Description of Extraction System II. Extraction Properties III. Bibliographic Data

37 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

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

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

40 Solvent Extraction Database Data preparation SXD Graphical Digitazer Transforming graphical information into digital form

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

42 Solvent Extraction Database Export and Import of Data 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, External format Structure Data File Internal format

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

44 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

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

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

47 SXD: Analysis of available experimental data Ligands SXD Group % P=O 30.4 S 23.5 N-C=O 9.3 n PO % All ligands P=O cont. ligands Ligand % acyclic 95 macrocyclic 5 All ligands

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

% 49 SXD: Analysis of available experimental data Diluents SXD benzene chloroform CCl 4 C 6 H 12 C 2 H 4 Cl 2 toluene

50 Solvent Extraction Database Conclusion 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

51 ACKNOWLEDGEMENTS Nicolas JOB (ULP) Olga KLYMCHUK (Inst. Org. Chem, Kiev) Dr Natalia BUKAR (Mendeleev Univ., Moscow) Prof. G. WIPFF (ULP) GDR PARIS