Design of a Full‐Profile‐Matching Solution for High‐Throughput Analysis of Multiphase Samples Through Powder X‐ray Diffraction

Abstract

Finding a clear route to new structures: The design of an adaptable time warping (ATW) methodology (see figure) for automatically, quickly, and reliably deciphering X‐ray diffraction patterns is described. Few solutions that aim to identify crystalline materials from the analysis of powder X‐ray diffraction (XRD) data have been reported to date. A careful inspection of the powder XRD data, and the corresponding highlight of specific failures when it has been used for the determination of the crystallographic phases of zeolites among mixtures, has allowed the creation of the recently proposed strategy: adaptable time warping (ATW). Herein, the design process is thoroughly detailed in a step‐by‐step manner, which allows a deep understanding of the motivations, improvements, and the resulting remarkable properties of our methodology. Because the use of high‐throughput (HT) techniques for the discovery or for increasing the breadth of the synthetic routes of new microporous crystalline structures makes the reliability of search–match methods a critical factor to be assessed, a meticulous evaluation of the reliability and the robustness is provided and supported by both empirical comparisons and mathematical proof. The results offered by our methodology, which clearly outperforms the well‐established solutions, open the way towards total automation of such a routine procedure, eliminating laborious and time‐consuming controls, preliminary treatments, and settings. Consequently, the proposed solution is of great interest and appears to be very promising, not only because of the numerous potential applications of XRD in materials science, but also the possible expansion of the solution to several other characterization techniques.