Number: 2003-020-2-100
Title: Ionic liquids database
Task Group
Chairman: K.R. Seddon
Members: Andrew
Burgess, Michael
Frenkel, Marcelle
Gaune-Escard, Andreas
Heintz, Joseph Magee,
Kenneth Marsh, and
Roger Sheldon
Completion Date: 2007 - project completed
Objective:
Create an open-access, free, on-line, comprehensive database for storage
and retrieval of metadata and numerical data for ionic liquids, including
their syntheses, structure, properties, and uses; lack of this information
is impeding progress in a burgeoning field of significant current
interest.
Description:
Ionic
liquids are expanding dramatically in popularity (see inset figure),
and the first industrial application (the BASF BASIL process) was
announced at the end of March 2003. Crucial to their implementation
on a wider scale (and these are green solvents) is universal access
to their physical properties. As there are potentially over one million
simple ionic liquids (although fewer than one thousand have yet been
reported), the need for a living database, with continuous updating
is paramount. This project brings together some of the world leaders
in ionic liquid technology with leading thermodynamicists and database
technologists.
A task group, that wishes to work under the auspices
of IUPAC, has been formed to address the need for international scientific
cooperation to implement the design and development of a web-based
free-access database for ionic liquids. Taken as a whole, the task
group has acquired a critical mass to make the goal of this project
a reality. The task group members represent broad interests by organisational
type (academic, governmental, and industrial) and geographical location,
as well as a wide range of expertise (measurement science, synthesis,
enzyme catalysis, data management, structure, and industrial application).
To the extent possible, sharing of data and exchange of proposed ideas
among group members will be carried out electronically. A total of
two in-person meetings of this group will be arranged, preferably
around international conferences or at venues provided gratis by a
host member's organization, such that expenditures will be held to
an absolute minimum. Personal meetings will be used to iron out detailed
issues that are crucial to the design of the database, and to divide
the larger tasks into those that are more manageable.
The task group is expected to decide on the format of
the new database, including its root language, its structure, and
the means by which various information types will be stored and retrieved.
Seven types of information will be compiled, namely: synthesis; structure;
thermodynamic, thermochemical and transport properties; solvent properties
and reactions; catalytic properties; and, reviews and bibliography.
To ensure that a uniform assessment of each type of information is
made, the task group chair will assign primary responsibility for
each information type to subgroups. The task group chair will expect
each subgroup to take responsibility to assess the available data
for its quality and reliability, compile this data, and make regular
reports to the full task group. Frequent interchanges of information
among subgroups will prevent repetition of work. Task group members
will be expected to provide their own organisation's existing data
holdings for the benefit of the project, according to their specialised
knowledge and assets. To ensure compatibility of the information coming
from various data sources, the output and input formats for each record
will be agreed upon in advance. For example, NIST-Thermodynamics Research
Center will extract ionic liquid data for more than 120 properties
from its SOURCE data archival system that currently contains over
1.3 million data points on over 17,000 substances and 12,000 mixtures.
It is searchable by several means, including CAS registry numbers,
chemical name or chemical formulae. In addition to property values
in SI units, it stores estimated uncertainties for practically all
the stored numerical data, citations of original documents, as well
as detailed information about the samples such as their source, method
of purification and final reported purity. This information derived
from the original sources will contribute to the assessment of overall
uncertainties of the data, and will facilitate reports of recommended
values. Software has been prepared that will automatically extract
ionic liquids data from the SOURCE system. Making this unique tool
for automatic data evaluation available to this project will streamline
the assessment and compilation of thermodynamic, thermochemical and
transport properties of ionic liquids.
When each subgroup's data has been compiled into agreed-upon
formats, the parts will be combined into a beta version of the entire
database. It then will be tested by a wide range of users, whose comments
will be solicited to improve the product. When the improvements have
been implemented and tested, IUPAC Ionic Liquids Database version
1.0 will be released to the public. NIST will provide web space with
a single-entry point for all users of this database, and provide the
tools to measure usage and compile a monthly statistical report for
the website. As part of an ongoing commitment, NIST will maintain
this database on a NIST server and update its holdings on a regular
basis. Our long-range operating plan, built upon continuous exchange
and cooperation with both data generators and users, will streamline
the process of adding new results and making further improvements
better to serve the needs of the international chemistry community.
Progress:
On January 26, 2004 the task group met at the Technical University
of Delft (Delft, Netherlands) to discuss a common vision for the project
and to divide the data collection effort amongst the participants.
As an example, M. Frenkel and J. Magee (leaders of the NIST team)
were assigned responsibility to develop (1) a Web outlet for the system
and (2) a storage and retrieval system for thermophysical and thermochemical
property data of ionic liquids.
Since the first Task Group meeting, there has been significant
progress to report. To date (May 2005),
the NIST team has modified the Thermodynamics Research Center's SOURCE
database and the Guided Data Capture application to facilitate the
storage and retrieval of ionic liquids property data and have created
a web-based properties retrieval system by using an Oracle Java Application
Development Frame. This system has been successfully deployed on an
Apache Jakarta Tomcat 5 Application Server implementing selected multi-tier
architecture of the Web Oracle dissemination infrastructure. Presently,
search functionality within the properties database is undergoing
rigorous internal testing. An external launch of the property database,
named ILTHERMO, is anticipated for December, 2005. Also, other task
group members are preparing their specific data holdings in anticipation
that they will be interfaced with the system Web outlet.
Task group members will report their progress on their
individual assignments and will discuss building the linkages within
the data retrieval system infrastructure at a meeting scheduled in
Beijing to be held in conjunction with the 40th IUPAC Congress.
> Project announcement/update published in Chem.
Int.
Sep-Oct 2005
project completed
> link
to databse http://ilthermo.boulder.nist.gov
Last update: 20 August 2007