Download SXD

Solvent eXtraction Database
SXD
A. Varnek, V. P. Solov’ev, N. Sieffert
Global Process of Transformation of Knowledge
and Intelligence
Databases
Handbooks
Reference Books, etc.
Databases
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Solvent Extraction Database
Two Groups of Components for Database
SXD
Database
Information
Management System
Data Sources
OS Platform
Types of Data
Personal or Distributed
Presentation of Data
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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Solvent Extraction Database
Data Sources
SXD
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
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Solvent Extraction Database
Type of Information Contents
SXD
Database
1. Bibliography
Information
Data Sources
2. Chem. Structures
Management System
3. Facts
OS Platform
Types of Data
Personal or Distributed
Presentation of Data
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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Solvent Extraction Database
Data Presentation
SXD
1. Text
Database
2. Tables
Information
Data Sources
3. Figures
Management System
4. Graphs
OS Platform
Types of Data
Personal or Distributed
Presentation of Data
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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Solvent Extraction Database
Operation System Platform
Windows 9*/ME/NT/2K/XP
Unix
Information
SXD
Database
Management System
Data Sources
OS Platform
Types of Data
Personal or Distributed
Presentation of Data
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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Solvent Extraction Database
Personal and Distributed Management Systems
SXD
Database
Stand-Alone
Application
Information
Internet Client-Server Application
Management System
Data Sources
OS Platform
Types of Data
Personal or Distributed
Presentation of Data
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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Solvent Extraction Database
Personal and Distributed Management Systems
SXD
Database
Information
Management System
Data Sources Paradox
Types of Data
SQL
Presentation of Data
OS Platform
Personal or Distributed
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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Solvent Extraction Database
Data Fields of Database Record
SXD
Database
Information
Management System
Data Sources
OS Platform
Types of Data
Personal or Distributed
Presentation of Data
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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Solvent Extraction Database
Data Blocks of SXD Record
SXD
I. Description of Extraction System
II. Extraction Properties
III. Bibliographic Data
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Solvent Extraction Database
I. Description of Extraction System
1. Extractant
2. Extracted Species
3. Phases
4. Experimental Conditions
SXD
Description of Extraction System
Extractant
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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
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Description of Extraction System
Extracted Species (Metal Forms)
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
SXD
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Description of Extraction System
Phases
SXD
3. Phases
3.1. Organic Phase
Solvents
Conc., Units
Background Compounds
Conc., Units
3.2. Water Phase
Background Compounds
Conc., Units
Ionic Strength
pH
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Description of Extraction System
Experimental Conditions
SXD
4. Experimental Conditions
4.1. Temperature
Units
4.2. Pressure
Units
4.2. Equilibration Conditions
4.3. Experimental Techniques
4.4. Remarks
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Solvent Extraction Database
Data Blocks of SXD Record
I. Description of Extraction System
II. Extraction Properties
III. Bibliographic Data
SXD
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Solvent Extraction Database
II. Extraction Properties
SXD
1. Functional Dependences
2. Equilibrium Extraction Parameters
3. Parameters for Kinetic Processes
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Extraction Properties
Functional Dependences
SXD
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
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Extraction Properties
Equilibrium Extraction Parameters
SXD
2. Equilibrium Extraction Parameters
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
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Extraction Properties
Equilibrium 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)
2. Equilibrium Extraction
Parameters
Phase Volume
RationCompound
(r)
2.1. Chemical Reaction
or Extracted
PhaseFunctions
Flowrate Ratio
2.2. Thermodynamic
for
pH1/2
Extraction Equilibrium
(Logb, DG, DH, DS, LogD)
Transfer
Activity
Coefficient
2.4. Separation Factor
aA,B
for A and
B metals
Ultimate
2.3. Property Names
andCapacity
Values
for any 6 of 12 Parameters
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Extraction Properties
Parameters for Kinetic Processes
3. Parameters for Kinetic Processes
3.1. Chemical Reaction
3.2. Kinetic parameters
Rate Const., DG#, DH#, DS#, T
SXD
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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
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Solvent Extraction Database
Data Editors
SXD
Database
Information
Management System
Data Sources
OS Platform
Types of Data
Personal or Distributed
Presentation of Data
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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Solvent Extraction Database
Data Editors
SXD
Internal Editors:
EdChemS - MOL
EdiSDF
- SDF
EdiTXT
- TXT
External Editors:
ChemDraw - MOL
ISIS/Draw
- MOL
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Solvent Extraction Database
Export and Import of Data
SXD
Database
Information
Management System
Data Sources
OS Platform
Types of Data
Personal or Distributed
Presentation of Data
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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Solvent 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
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Solvent Extraction Database
Import of Factual and Textual Data
SXD
Bibliography
SEPSYS
Structure
PASCAL
Data
SCI
File
CA
Facts
SEDATA
Internal
Paradox or
Internal File Converters
SQL Table
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Solvent Extraction Database
Import of Plots and Figures
SXD
Graphical Digitazer
Transforming graphical information into digital form
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Solvent Extraction Database
Search System
SXD
Database
Information
Management System
Data Sources
OS Platform
Types of Data
Personal or Distributed
Presentation of Data
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
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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
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Solvent Extraction Database
Search System
SXD
Search for:
2D Structure
Textual and Numerical Data
and Substructure
Graph Comparison
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Solvent 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
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ACKNOWLEDGEMENTS
• Nicolas JOB
• Olga KLYMCHUK
• Natalia BUKAR
GDR PARIS
Région Alsace