In the field of the combinatorial material research, device automation and other new methods lead to a high throughput of samples and hence to a large amount of result data to be managed
BASF and Creon Lab Control have announced at Achema a new data management system supporting combinatorial materials research. This is the outcome of a strategic cooperation agreement between the partners beginning March 2002.
BASF expects from combinatorial materials research drastic cost and time savings in the development of novel or improved polymers and materials.
This revolutionary automated technique offers parallel small-scale synthesis, formulation, application and testing of many materials.
A sophisticated data management is needed to enable the control of complex combinatorial workflows, to handle and evaluate the enormous amounts of data produced, and finally to identify promising materials and to elucidate structure property relationships.
"The innovative software solution of Creon Lab Control fulfills these demands.
It integrates hardware and software components into the combinatorial workflow with great flexibility.
It controls, archives and reduces the amounts of data produced.
As a result, the total research productivity is vastly improved", comments Thomas Lorenz, who coordinates the project within BASF's combinatorial materials research. In the field of the combinatorial material research (CMR), device automation and other new methods lead to a high throughput of samples and hence to a large amount of result data.
Managing and analysing this data is a difficult task.
Q-Dis/Dolphin assists the combinatorial material research in handling and managing this result data.
It assists not only in organising and evaluating data; the software provides functions to cover the entire CMR cycle.
Q-Dis/Dolphin modules automate the design of samples and experiments, control the experiment processing, collect and store results, allow data evaluation, and supports in the design of new experiments based on evaluated data.
Workflow design and library design constitute the core of Q-Dis/Dolphin.
An experiment workflow represents the whole experiment process starting from syntheses or formulation up to analysis and characterisation.
The workflow design module offers a graphical tool to specify all activities necessary to perform an experiment including process parameters.
This covers automated activities performed by devices as well as manual activities performed by employees.
Workflows may be nested and can be declared as template and used in new workflow designs.
The library design offers a wide variety of algorithms to specify the reactants of samples and the sample dependent process parameters.
The specification is done by combinatorial and statistical distribution methods or simple mathematical formulas.
A library can consist out of a combination of several distribution methods and mathematical formulas.
Like the workflow design, the design of a library is done in a graphical editor.
It uses a modified workflow representation to simplify this process.
The library design specifies an interface to integrate statistical packages from third parties.
The experiment process control module enables the user to monitor the progress of the experiment using a graphical workflow and to control individual process steps (eg, start, stop, cancel, pause, continue, skip).
Activities can be assigned to specific employees, which have access to detailed information and working instructions.
Automated activities can be performed without or with little intervention of an employee.
Used devices like preparation devices, analytical devices and robot facilities can be integrated into the system.
Q-Dis/Dolphin's data evaluation manager stores result data and design data at a single location, which makes data evaluation easier.
It supports the chemist in managing and evaluating the data and provides functions to display result data in a graphical or tabular representation.
Different types of result data and design data can be displayed concurrently, allowing spotting general coherences.
A software interface offers the integration of common visualisation products like Spotfire.
Advanced search engines and data mining tools support data retrieval and evaluation beyond project boundaries.
