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

SSXDXD

SSolvent eolvent eXXtraction traction DDatabaseatabase

V. P. Solov’ev, N. Sieffert, A. Varnek,

2

Knowledge

Global Process of Transformation of Knowledge and Intelligence

Discrete, Digital FormsContinuous, Uninterrupted Forms

Handbooks

Reference Books, etc.Databases

3

Databases

Global Process of Transformation of Knowledge and Intelligence

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

4Solvent Extraction Database Two Groups of Components for Database

SXD

Database

Information

Data Sources

Types of Data

Presentation of Data

5Solvent 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

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

Database

Information

Data Sources

Types of Data

Presentation of Data

7Solvent 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

Database

Information

Data Sources

Types of Data

Presentation of Data

8Solvent 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

Database

Information

Data Sources

Types of Data

Presentation of Data

9Solvent 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

Database

Information

Data Sources

Types of Data

Presentation of Data

10Solvent 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

Database

Information

Data Sources

Types of Data

Presentation of Data

11Solvent 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

Database

Information

Data Sources

Types of Data

Presentation of Data

12Solvent 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

13Solvent Extraction DatabaseData Blocks of SXD Record

SXD

I. Description of Extraction System

II. Extraction Properties

III. Bibliographic Data

14Solvent Extraction DatabaseData Blocks of SXD Record

SXD

I. Description of Extraction System

II. Extraction Properties

III. Bibliographic Data

15Solvent Extraction Database I. Description of Extraction System

SXD

1. Extractant

2. Extracted Species

3. Phases

4. Experimental Conditions

16Solvent Extraction Database I. Description of Extraction System

SXD

1. Extractant

2. Extracted Species

3. Phases

4. Experimental Conditions

17

SXD

Description of Extraction SystemExtractant

1. Extractant1.1. 2D Structure 1.2. 3D Structure 1.3. Name1.4. Short Name1.5. Ligand Class1.6. Name(s) of CoExtractant(s)1.7. Formula 1.8. Molecular Weight 1.9. CAS Number1.10. Abbreviation1.11. Symbol Name for Reaction1.12. Concentration

units min, max, single

18

SXD

1. Extractant

2. Extracted Species

3. Phases

4. Experimental Conditions

Solvent Extraction Database I. Description of Extraction System

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

SXD

1. Extractant

2. Extracted Species

3. Phases

4. Experimental Conditions

Solvent Extraction Database I. Description of Extraction System

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

SXD

1. Extractant

2. Extracted Species

3. Phases

4. Experimental Conditions

Solvent Extraction Database I. Description of Extraction System

SXD

23 Description of Extraction System Experimental Conditions

4. Experimental Conditions

4.1. TemperatureUnits

4.2. PressureUnits

4.2. Equilibration Conditions4.3. Experimental Techniques4.4. Remarks

24Solvent Extraction DatabaseData Blocks of SXD Record

SXD

I. Description of Extraction System

II. Extraction Properties

III. Bibliographic Data

25Solvent Extraction Database II. Extraction Properties

SXD

1. Functional Dependences

2. Equilibrium Extraction Parameters

3. Parameters for Kinetic Processes

26Solvent Extraction Database II. Extraction Properties

SXD

1. Functional Dependences

2. Equilibrium Extraction Parameters

3. Parameters for Kinetic Processes

SXD

27Extraction 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

28Solvent Extraction Database II. Extraction Properties

SXD

1. Functional Dependences

2. Equilibrium Extraction Parameters

3. Parameters for Kinetic Processes

SXD

29Extraction 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

SXD

30Extraction 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 (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

SXD

31Extraction 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 (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.

32Solvent Extraction Database II. Extraction Properties

SXD

1. Functional Dependences

2. Equilibrium Extraction Parameters

3. Parameters for Kinetic Processes

SXD

33Extraction Properties Parameters for Kinetic Processes

3. Parameters for Kinetic Processes 3.1. Chemical Reaction

3.2. Kinetic parameters Rate Const., G#, H#, S#, T

34Solvent Extraction DatabaseData Blocks of SXD Record

SXD

I. Description of Extraction System

II. Extraction Properties

III. Bibliographic Data

35Solvent Extraction DatabaseBibliographic Fields of SXD Record

SXD

III. Bibliographic Data

1. Authors

2. Title

3. Source and Date

4. Keywords

5. Abstract

6. Addresses

Database

Information

Data Sources

Types of Data

Presentation of Data

36Solvent Extraction Database Data Editors

SXD

Management System

OS Platform

Personal or Distributed

Internal Formats

Data Fields

Data Editors

Export/Import of Data

Search System

37Solvent Extraction Database Data Editors

SXD

Internal Editors:

EdChemS - MOL

EdiSDF - SDF

EdiTXT - TXT

External Editors:

ChemDraw - MOL

ISIS/Draw - MOL

Database

Information

Data Sources

Types of Data

Presentation of Data

38Solvent 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

39Solvent 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

40Solvent 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

41Solvent Extraction DatabaseImport of Plots and Figures

SXD

Graphical Digitazer Transforming graphical information into digital form

Database

Information

Data Sources

Types of Data

Presentation of Data

42Solvent Extraction Database Search System

SXD

Management System

OS Platform

Personal or Distributed

Internal Formats

Data Fields

Data Editors

Export/Import of Data

Search System

43Solvent 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

44Solvent Extraction Database Search System

SXD

Textual and Numerical Data

Search for:

2D Structure

and Substructure Graph Comparison

45Solvent 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

46ACKNOWLEDGEMENTS

• Nicolas JOB

• Olga KLYMCHUK