PLUXter: Rapid Discovery of Metal-Organic Framework Structures Using PCA and HCA of High Throughput Synchrotron Powder Diffraction Data

Abstract

This paper reports on a systematic method--called PLUXter--developed for screening and data mining of large numbers of potential metal-organic framework compounds that have been synthesized then subsequently analyzed with high throughput synchrotron radiation X-ray powder diffraction. The first part of the method utilizes principal components analysis (PCA), which allows materials to be ranked in order of crystallinity so that undesirable amorphous materials may be identified and eliminated. The second part allows structural grouping within and between samples to be observed using hierarchical cluster analysis (HCA). Classification using a single linkage distance produced unsatisfactory clusters however the dendrogram's structural relationships were used to establish and guide the boundaries of groups. The resultant grouping identities allowed further structure-property studies to be undertaken on representative structures from the clusters, significantly reducing time and the use of resources.