It is now easier to automatically ID crystal phases in zeolites, thanks to scientists in Spain.

Laurent Baumes at the University of Valencia and co-workers have developed a new method for automatically deciphering X-ray diffraction patterns - allowing crystallographic phases to be identified quickly and reliably.   

X-ray diffraction is used for a wide range of purposes, from routine characterisation in industrial production control through to in-depth research investigations of the most complex high-technology materials.  However, the analysis of the diffraction data can be very complex explains Baumes. The synthesis of crystalline materials such as zeolites often produces a mixture of phases, he says, which need to be identified in order to determine how different synthetic methods influence the structure obtained and also to identify new phases that may have been made.

Baumes' method, called adaptable time warping, is a piece of advanced computer software that can be coupled with existing high throughput synthesis technologies to help speed up the whole process of experimental and data analysis. 

The new technique has been compared with existing software, says Baumes, and it shows a clear improvement in the error rate which is even more apparent when there is a mixture of crystalline and noncrystalline phases. 

'The main application is the reduction of the time to market for new materials through the use of advanced software combined with high throughput technologies,' says Baumes. 
Stephan Schunk, a scientist at hte - the high throughput experimentation company, Heidelberg, Germany, says 'the work is a breakthrough'. 'It enables the scientist to embark on complex synthetic programs and puts him in a position of ease and comfort when analysing the data,' he adds.  

Sarah Dixon