SSXDXD

SSolvent eolvent eXXtraction traction DDatabaseatabase

Vitaly Solov’evInstitut 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

Databases

Global Process of Transformation of Knowledge and Intelligence

4

SXD

History of Solvent Extraction Database (SXD) Development

- 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-Server SXD (MySQL, PostgreSQL)

DATA: Prepared > 4 000 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

5Solvent eXtraction Database

SXD

Database

Informational Content

Data Sources

Types of Data

Data Presentation

6Solvent 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

~ 17.000 Records

General Scientific and Chemical Databases:

Chemical Abstracts (CAS)

Science Citation Index (STN)

PASCAL (INIST)

more than 20.000 papers

50.000 – 70.000 extraction systems since 1970

7

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) 1963-1991, Siberian Branch Acad. Sci. Russ., Novosibirsk

8

SXD

Database

Informational Content

Data Sources

Types of Data

Data Presentation

9Solvent 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

10Solvent 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

11Solvent 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

12Solvent 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

13Solvent 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

14Solvent Extraction DatabaseData Blocks of SXD Record

SXD

I. Description of Extraction System

II. Extraction Properties

III. Bibliographic Data

15Solvent Extraction DatabaseData Blocks of SXD Record

SXD

I. Description of Extraction System

II. Extraction Properties

III. Bibliographic Data

16Solvent Extraction Database I. Description of Extraction System

SXD

1. Extractant

2. Extracted Species

3. Phases

4. Experimental Conditions

17Solvent Extraction Database I. Description of Extraction System

SXD

1. Extractant

2. Extracted Species

3. Phases

4. Experimental Conditions

18

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

19

SXD

1. Extractant

2. Extracted Species

3. Phases

4. Experimental Conditions

Solvent Extraction Database I. Description of Extraction System

SXD

20

2. 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. TemperatureUnits

4.2. PressureUnits

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

25Solvent Extraction DatabaseData Blocks of SXD Record

SXD

I. Description of Extraction System

II. Extraction Properties

III. Bibliographic Data

26Solvent Extraction Database II. Extraction Properties

SXD

1. Thermodynamic extraction data

2. Kinetic extraction data

3. Functional dependencies (curves and tables)

27Solvent Extraction Database II. Extraction Properties

SXD

1. Thermodynamic extraction data

2. Kinetic extraction data

3. Functional dependencies (curves and tables)

SXD

28Extraction 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

29Extraction 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 (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

30Extraction 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 (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.

31Solvent Extraction Database II. Extraction Properties

SXD

1. Thermodynamic extraction data

2. Kinetic extraction data

3. Functional dependencies (curves and tables)

SXD

32Extraction Properties Kinetic extraction data

2. Data for extraction kinetics

2.1. Chemical Reaction

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

33Solvent Extraction Database II. Extraction Properties

SXD

1. Thermodynamic extraction data

2. Kinetic extraction data

3. Functional dependencies (curves and tables)

SXD

34Extraction 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

35Extraction 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

36Solvent Extraction DatabaseData Blocks of SXD Record

SXD

I. Description of Extraction System

II. Extraction Properties

III. Bibliographic Data

37Solvent 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

Informational Content

Data Sources

Types of Data

Presentation of Data

38Solvent Extraction Database Data Editors

SXD

Software development

OS Platform

Personal or Distributed

Internal Formats

Data Fields

Data Editors

Export/Import of Data

Search System

39Solvent Extraction Database Data Editors

SXD

Internal Editors:

EdChemS - MOL

EdiSDF - SDF

EdiTXT - TXT

External Editors:

ChemDraw - MOL

ISIS/Draw - MOL

40Solvent Extraction DatabaseData preparation

SXD

Graphical Digitazer Transforming graphical information into digital form

Database

Informational Content

Data Sources

Types of Data

Presentation of Data

41Solvent 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

42Solvent 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, 244-255

External format

Structure Data File

Internal format

Database

Informational Content

Data Sources

Types of Data

Presentation of Data

43Solvent Extraction Database Search System

SXD

Software development

OS Platform

Personal or Distributed

Internal Formats

Data Fields

Data Editors

Export/Import of Data

Search System

44Solvent 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

45Solvent Extraction Database Search System

SXD

Textual and Numerical Data

Search for:

2D Structure

and Substructure Graph Comparison

46SXD: Analysis of available experimental data

SXD

> 4 000 Records

> 300 Ligands

> 50 Metals

> 30 Diluents

47SXD: Analysis of available experimental dataLigands

SXD

Group %

P=O 30.4S 23.5N-C=O 9.3

nPO %

1 25.3 2 3.8 3 0.3

4 1.0

All ligands

P=O cont. ligands

Ligand %

acyclic 95macrocyclic 5

All ligands

0

20

40

60

%

Actinides

Lanthanides

Trans. metals

48SXD: Analysis of available experimental dataMetals

SXD

0

10

20

30%

49SXD: Analysis of available experimental dataDiluents

SXD

benzene

chloroform

CCl4C6H12 C2H4Cl2 toluene

50Solvent 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

51ACKNOWLEDGEMENTS

• Nicolas JOB (ULP)• Olga KLYMCHUK (Inst. Org. Chem, Kiev)• Dr Natalia BUKAR (Mendeleev Univ., Moscow)

• Prof. G. WIPFF (ULP)

• GDR PARIS