Geographical information system software as in-house chemical indexing database for catalyst screening of alkene metathesis catalysts

Abstract

Large amounts of chemical information can be indexed on various databases. If these databases store information in an appropriate format for specific search queries, we can perform a catalyst screening from intelligent searches. However, little to no database applications are flexible enough to allow for simultaneous screening and comparable visualizations. Therefore, for setting up a flexible in-house database, we propose the use of geographical information system (GIS) software. GIS includes an attribute table that can be populated with text and numerical information. From this table, we could selectively screen our data as well as visualize the different values on an intelligently created grid pattern. Consequently, 11 types of alkene metathesis catalysts together with 9 Grubbs-type catalysts were investigated using GIS techniques. GIS proved to be an efficient and versatile tool whereby quick and successful catalyst screening could be done