Abstract
High Throughput Experimentation (HTE) is a rapidly expanding field. However, the productivity gains obtained via the synthesis or parallel testing of catalysts may be lost due to poor data management (numerous manual inputs, information difficult to access, etc.). A global framework has then been developed. It includes the HTE pilot plants in the global information system. It produces dedicated computer tools offering spectacular time savings in the operation of HTE units, information storage and rapid extraction of relevant information. To optimize the productivity of engineers, Excel has been included in the system by adding specific features in order to treat it as an industrial tool (development of additional modules, update of modules, etc.). The success obtained by setting up the information system is largely due to the chosen development method. An Agile method (Agile Alliance (2012) http://www.agilealliance.org/the-alliancel)[1] was chosen since close collaboration between the computer specialists and the chemist engineers is essential.Rather than a global and precise description of the framework which might be boring and tedious, the global framework is presented through 3 examples: scheduling experiments applied to zeolite synthesis; data management (storage and access); real application to pilot plant: dedicated interfaces to pilot and supervise HTE pilot plants, comparison of tests runs coming from several pilot plants.
Highlights
High throughput, combinatorial synthesis and screening techniques are increasingly utilized in materials science research
High throughput screening techniques have the potential to generate large volumes of data both directly from measurements performed during screening and indirectly from the metadata arising from the initial sample synthesis and later processes
The numerical tests carried out have shown that all objectives, required by the chemists/chemical engineer, have been satisfied: full utilization of the resources, regular output of the final results for the different chemicals, and overall acceptable duration for the whole project
Summary
Combinatorial synthesis and screening techniques are increasingly utilized in materials science research. High Throughput Experimentation (HTE) places particular engineering demands on instrument design: in order to operate efficiently, extensive device automation is required and an integrated approach to data management must be adopted. High throughput screening techniques have the potential to generate large volumes of data both directly from measurements performed during screening and indirectly from the metadata arising from the initial sample synthesis and later processes. These metadata are essential for maintaining the provenance library samples over their life cycle. Local solutions are often developed [9, 10], these are typically customized for a particular application and may suffer from a lack of generality
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