SXD SXD Solvent eXtraction Database Solvent eXtraction Database A. Varnek, V. P. Solov’ev, N....
Transcript of SXD SXD Solvent eXtraction Database Solvent eXtraction Database A. Varnek, V. P. Solov’ev, N....
SSXDXD
SSolvent eolvent eXXtraction traction DDatabaseatabase
A. Varnek, V. P. Solov’ev, N. Sieffert
Handbooks
Reference Books, etc.Databases
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Databases
Global Process of Transformation of Knowledge and Intelligence
Database
Information
Data Sources
Types of Data
Presentation of Data
3Solvent 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
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SXD
Solvent Extraction Database Data Sources
Database
Information
Data Sources
Types of Data
Presentation of Data
5Solvent 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
6Solvent 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
7Solvent 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
8Solvent 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
9Solvent 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
10Solvent 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
11Solvent Extraction DatabaseData Blocks of SXD Record
SXD
I. Description of Extraction System
II. Extraction Properties
III. Bibliographic Data
12Solvent 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
SXD
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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)
SXD
15 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
SXD
16 Description of Extraction System Experimental Conditions
4. Experimental Conditions
4.1. TemperatureUnits
4.2. PressureUnits
4.2. Equilibration Conditions4.3. Experimental Techniques4.4. Remarks
17Solvent Extraction DatabaseData Blocks of SXD Record
SXD
I. Description of Extraction System
II. Extraction Properties
III. Bibliographic Data
18Solvent Extraction Database II. Extraction Properties
SXD
1. Functional Dependences
2. Equilibrium Extraction Parameters
3. Parameters for Kinetic Processes
SXD
19Extraction 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
SXD
20Extraction 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
21Extraction 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
22Extraction Properties Parameters for Kinetic Processes
3. Parameters for Kinetic Processes 3.1. Chemical Reaction
3.2. Kinetic parameters Rate Const., G#, H#, S#, T
23Solvent 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
24Solvent Extraction Database Data Editors
SXD
Management System
OS Platform
Personal or Distributed
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
25Solvent 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
26Solvent 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
27Solvent 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
28Solvent 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
29Solvent 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
30Solvent Extraction Database Search System
SXD
Management System
OS Platform
Personal or Distributed
Internal Formats
Data Fields
Data Editors
Export/Import of Data
Search System
31Solvent 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
32Solvent Extraction Database Search System
SXD
Textual and Numerical Data
Search for:
2D Structure
and Substructure Graph Comparison
33Solvent 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
34ACKNOWLEDGEMENTS
• Nicolas JOB
• Olga KLYMCHUK• Natalia BUKAR
GDR PARISRégion Alsace