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Transcript of SXD SXD Solvent eXtraction Database Solvent eXtraction Database Vitaly Solov’ev Institut de...
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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
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2
Knowledge
Global Process of Transformation of Knowledge and Intelligence
Discrete, Digital FormsContinuous, Uninterrupted Forms
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Handbooks
Reference books
Scientific publications
Industrial reports
Databases
3
Databases
Global Process of Transformation of Knowledge and Intelligence
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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
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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
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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
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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
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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
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SXD
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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
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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
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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
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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
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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
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14Solvent Extraction DatabaseData Blocks of SXD Record
SXD
I. Description of Extraction System
II. Extraction Properties
III. Bibliographic Data
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15Solvent Extraction DatabaseData Blocks of SXD Record
SXD
I. Description of Extraction System
II. Extraction Properties
III. Bibliographic Data
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16Solvent Extraction Database I. Description of Extraction System
SXD
1. Extractant
2. Extracted Species
3. Phases
4. Experimental Conditions
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17Solvent Extraction Database I. Description of Extraction System
SXD
1. Extractant
2. Extracted Species
3. Phases
4. Experimental Conditions
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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
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19
SXD
1. Extractant
2. Extracted Species
3. Phases
4. Experimental Conditions
Solvent Extraction Database I. Description of Extraction System
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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
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21
SXD
1. Extractant
2. Extracted Species
3. Phases
4. Experimental Conditions
Solvent Extraction Database I. Description of Extraction System
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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
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23
SXD
1. Extractant
2. Extracted Species
3. Phases
4. Experimental Conditions
Solvent Extraction Database I. Description of Extraction System
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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
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25Solvent Extraction DatabaseData Blocks of SXD Record
SXD
I. Description of Extraction System
II. Extraction Properties
III. Bibliographic Data
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26Solvent Extraction Database II. Extraction Properties
SXD
1. Thermodynamic extraction data
2. Kinetic extraction data
3. Functional dependencies (curves and tables)
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27Solvent Extraction Database II. Extraction Properties
SXD
1. Thermodynamic extraction data
2. Kinetic extraction data
3. Functional dependencies (curves and tables)
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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
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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
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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.
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31Solvent Extraction Database II. Extraction Properties
SXD
1. Thermodynamic extraction data
2. Kinetic extraction data
3. Functional dependencies (curves and tables)
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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
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33Solvent Extraction Database II. Extraction Properties
SXD
1. Thermodynamic extraction data
2. Kinetic extraction data
3. Functional dependencies (curves and tables)
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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
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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
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36Solvent Extraction DatabaseData Blocks of SXD Record
SXD
I. Description of Extraction System
II. Extraction Properties
III. Bibliographic Data
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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
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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
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39Solvent Extraction Database Data Editors
SXD
Internal Editors:
EdChemS - MOL
EdiSDF - SDF
EdiTXT - TXT
External Editors:
ChemDraw - MOL
ISIS/Draw - MOL
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40Solvent Extraction DatabaseData preparation
SXD
Graphical Digitazer Transforming graphical information into digital form
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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
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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
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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
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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
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45Solvent Extraction Database Search System
SXD
Textual and Numerical Data
Search for:
2D Structure
and Substructure Graph Comparison
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46SXD: Analysis of available experimental data
SXD
> 4 000 Records
> 300 Ligands
> 50 Metals
> 30 Diluents
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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
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0
20
40
60
%
Actinides
Lanthanides
Trans. metals
48SXD: Analysis of available experimental dataMetals
SXD
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0
10
20
30%
49SXD: Analysis of available experimental dataDiluents
SXD
benzene
chloroform
CCl4C6H12 C2H4Cl2 toluene
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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
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51ACKNOWLEDGEMENTS
• Nicolas JOB (ULP)• Olga KLYMCHUK (Inst. Org. Chem, Kiev)• Dr Natalia BUKAR (Mendeleev Univ., Moscow)
• Prof. G. WIPFF (ULP)
• GDR PARIS