IUPAC-CODATA Task Group on Standard Physico-Chemical Data Formats
(IUCOSPED) Open Meeting
Paris, April 11, 14H00-17H00

A brief description of the objectives of the IUCOSPED Task Group and of the IUCODIX/DataExplorer Project is given in the attached file: poster_hvk.doc

For more details please visit the IUPAC Web Site: http://www.iupac.org/projects/1999/024_1_99.html
and the DataExplorer Web Site: http://www.fiz-karlsruhe.de/dataexplorer

ID: everyone
Password: sesame

The first IUCOSPED Meeting was held in Berlin (10-11 August 1999) in the frame of the 40th IUPAC General Assembly.

This is the first Open IUCOSPED Meeting. The purpose is to show to participants of the Workshop on Halogenated Hydrocarbons the progress that has been made during the 20 months since the Berlin meeting and to exchange views on the future development and implementation of the project. In particular, this meeting aims to stimulate discussions around one of the specific questions addressed by the Workshop Panel concerning data exchange and databases:
http://www-cenerg.ensmp.fr/iupac_paris.wshop/html/discthemes.html
the use of standard electronic data files (SELF) developed by IUCOSPED and their accessibility via Internet servers.

Each SELF consists of a header ("bibliographic SELF") with four identifiers:

1. Publisher and Publication identifier
2. Reference identifier
3. Property identifier
4. Chemical system identifier

and the body with the numerical values,

Example of header:

D0002-001X[1998].T015
P0001-0014(1998)36;97;100;0
CHSY3115
39227-58-2

The identifiers are universal, user language- and user community-insensitive, codes.
Each identifier is associated to user language- and user community-specific descriptors (explaining the meaning of the codes).
In the present preliminary stage of development, default descriptors (explanatory text, nomenclature and terminology, etc. in English) are used in DataExplorer.

Publisher and Publication identifiers and descriptors are assigned by DataExplorer and the Publishers.

The assignment of Property identifiers and default descriptors is,par excellence, the job of IUCOSPED.

Reference identifiers (including the Original source identifiers) and the corresponding descriptors (source name, authors, title, etc.) should be developed in cooperation with such organizations like CAS, DOI and ISSN. At present ad hoc solutions are applied in DataExplorer.

The assignment of Chemical system identifiers is a complex task. At present the CAS RN is used for well defined substances in single or multicomponent systems. Adopting IChI (IUPAC Chemical Identifier) labels, instead of CAS RN, is an option to be examined when the IChIs are defined. Anyway, the reporting of numerical data requires the precise identification of the state of the system. Systems in a stable fluid phase (single- or multiphase, gas or liquid or critical or supercritical states) may be identified through the Property identifier. There is a need of identifying metastable fluids, such as materials in the vitreous state, addition compounds, nonstoichiometric compounds, polymers, etc.
Polymorphic forms of pure substances have sometimes, but not always, distinct CAS RNs. There is a need of identifying all the possible stable or metastable crystalline phases in single- or multicomponent systems. The IUCr would be the best partner in developing such identifiers and, in fact, a IUCr Working Group on Phase Transition Nomenclature is active in this field.

Summarizing, a close cooperation of IUCOSPED with organizations such as CAS, DOI, ISSN and IUCr would be highly desirable and likely to be of mutual interest for all the parties.

The numerical data are actually presented in SELF using a format similar, but not identical, to the format of the 1291 files published in the ELDATA Journal (see Attachment 1. Display Procedure from DataExplorer).

AGENDA OF MEETING

The Agenda of the Meeting consists of two Sessions.

Session I is devoted to the on-line demonstration of DataExplorer with tentative SELFs, and ad hoc bibliographic identifiers.

This is followed by a lecture on Digital Oject Identifiers (DOI). The DOI is an identification system for intellectual property in the digital environment developed by IDF, the International DOI Foundation. Academic Press, Blackwell, Elsevier, John Wiley, Springer, American Chemical Society and many other are IDF members.

This is followed by a lecture on XML and CML.
The eXtensible Markup Language (XML) is an emerging data exchange Internet standard. No one of the data publishers uses it yet, but there is an increasing interest in it. Therefore, the conversion of IUCOSPED SELFs into an XML format is one of the current IUCOSPED activities and the first steps will be illustrated in this lecture.
CML (Chemical Markup Language) is a new approach to managing molecular information using recently developed Internet tools such as XML and Java. It has a large scope as it covers disciplines from macromolecular sequences to inorganic molecules and quantum chemistry.

Session II is a free forum where participants are invited to discuss the presentation of physico-chemical properties they are currently generating by experiment or theory (see Attachment 2. Procedure of Presentation of Property Types). A few property types with reporters are already listed.
The characterization and identification of some chemical systems is not easy, especially when numerical data are reported . Several classes of such systems investigated by Workshop participants are listed in Attachment 3.
In the same Attachment 3 are listed most of the property types investigated by Workshop participants, as far as they could be identified from the submitted abstracts. For a few of them SELFs are already available under dataExplorer, in which case the property type identifiers are given (see Attachment 1. Display Procedure from DataExplorer).

Session I

1. DataExplorer as a Portal to Data Sources
Demonstration from Internet, FIZ Karlsruhe.

2. Bibliographic SELF Identifiers
Reporter: Henry V. Kehiaian

3. Properties (examples of existing SELFs and Descriptors prepared in collaboration with the DCP-Praha, GTCRAS-Moscow, TRC-Texas (ICSU Grant partners), DECHEMA and ELDATA.

4. Digital Object Identifiers (DOI)
Reporter: Norman Paskin (*)(invited)

5. XML, CML and SELF for high-quality chemical data exchange
Reporter: Peter Murray-Rust (**)(invited)

Session II

6. New Property Types

6.1. Virial Coefficients
Reporter: J. H. Dymond (invited)

6.2. Solubility of Gases and derived Properties
Reporter: Emmerich Wilhelm

6.3. High Pressure PVT data
Reporter: D. Richon

6.4. Enthalpies of Combustion
Reporter: T. S. Papina (invited)

6.5. Thermal Functions for Pure Substances

Reporter: O. V. Dorofeeva (invited)
etc. etc.
(*) Director, International Digital Object Identifiers Foundation, Oxford, UK
(**) Director, Virtual School of Molecular Sciences,University of Nottingham, UK

ATTACHMENTS

Attachment 1. Display Procedure from DataExplorer (examples)

See above URL, ID and Password.
Click Direct Access to DataExplorer.
Get Help by clicking on the access way you want to use (most are already working).
Examples:

DIRECT ACCESS
Type * (an asterisk) in the SELF Filename box and click the Expand button. Be patient. You display the Filenames of all the 3516 Data Files actually in DataExplorer. You can display the bibliographic information of any file by clicking the Filename and then the SEARCH button.
By clicking on the Identifier of the Property Type you display the full Descriptor.
By clicking on the Filename you display the SELF.
Click the RESET button.

SELECTIVE ACCESS
Type * (an asterisk) in the Property Code box and click the Expand button. You display the Identifiers and Short Descriptors of all the 28 Property Types actually in DataExplorer.
Type the full of partial identifier followed by * (an asterisk) in the Property Code box and click the Expand button. You display the Identifiers and Short Descriptors of all the Property Types actually in DataExplorer matching the typed characters.
Click the Identifier of a Property Type and then the SEARCH button (at the bottom of the page). You display the bibliographic information of all the SELFs corresponding to the selected Property Type. By clicking on the Identifier of the Property Type you display the full Descriptor.
By clicking on the Filename you display the SELF.
Return and click the RESET button (at the bottom of the page).

N.B. The Descriptors of CHSY3115 and CHYG1115 are not yet fully reproduced. You may note several other errors. They will be corrected soon.

Attachment 2. Procedure of Presentation of Property Types

The objective of IUCOSPED in 2001-2002 is to propose standard formats for at least 100 Property Types (thermodynamic, transport, reaction, kinetic, electrical, optical etc.) for pure substances and materials, mixtures, solutions, in various states of aggregation.

Take it easy ! Consider properties you are currently measuring or calculating. The best is to take examples from your own publications.
The essential task is to define "Property Types" similar to the existing ones under DataExplorer, to list all the involved
Physical Quantities with their attributes (Parameter, Independent or Dependent Variables) and specify the Method.

Do not worry about the Identifiers (Codes) of the Property Types.

The most important is to give the Short and the Detailed Descriptors for each Property Type and to select Keywords.

A single example of numerical data file is sufficient (not necessarily all the data points). Put it in a SELF-like format or leave it as published (reprints are welcome).
Do not worry about the Identifiers (Codes), these will be assigned later.

The Property Type Identifiers and Short Descriptors are:
#
[TVLT1111]
Single-component stable liquid
[.eta./Pa s] = [Y1] viscosity at variable temperature [T/K] = [X1]
Direct low-pressure measurement of .eta. at variable T
#
[TVLT1117]
Single-component stable liquid
[.eta./Pa s] = [Y1] viscosity at variable temperature [T/K] = [X1]
Selected low-pressure .eta. data at variable T
#
[TVLT1121]
Single-component stable liquid
[.eta./Pa s] = [Y1] viscosity at variable pressure [P/Pa] = [X1]
and constant temperature [T/K] = [P1]
Direct measurement of .eta. at variable P and constant T
#
[TVLT1131]
Single-component stable liquid
[.eta./Pa s] = [Y1] viscosity at variable temperature [T/K] = [X1] and pressure [P/Pa] = [X2]
Direct measurement of .eta. at variable T and P
#
N.B. "stable" means here "not undercooled" liquid. Maybe we should not make a distinction and write "stable or metastable". Eventually put the data in two blocks, one for the stable region and another for the metastable.

SELFs, detailed descriptors (Memos), and the display of SELF in the ELDATA Journal (ELDJ) style are also shown in the Attachments TVLT1111.ID, TVLT1117.ID, TVLT1121.ID, and TVLT1131.ID

Attachment 3. Complex Chemical Sytems and Property Types investigated by Workshop participants (SELF Property Identifiers given when available under DataExplorer)

Addition compounds
Avramenko

Polymers
Fernandez

Lubricant oils
Fernandez
Marsh
Mazur

Surfactants, micellar systems
Fisicaro

PHASE EQUILIBRIUM PROPERTIES

CALORIMETRIC PROPERTIES

SURFACE PROPERTIES

VOLUMETRIC PROPERTIES

TRANSPORT PROPERTIES

ELECTRICAL and MAGNETIC PROPERTIES

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