Project Details Ionic liquids database

Project No.:
2003-020-2-100
Start Date:
01 October 2003
End Date:
20 August 2007
Division Name:
Physical and Biophysical Chemistry Division
Division No.:
100

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