title: Expediting Combinatorial Data Set Analysis by Combining Human and Algorithmic Analysis.
abstract: A challenge in combinatorial materials science remains the efficient analysis of X-ray diffraction (XRD) data and its correlation to functional properties. Rapid identification of phase-regions and proper assignment of corresponding crystal structures is necessary to keep pace with the improved methods for synthesizing and characterizing materials libraries. Therefore, a new modular software called htAx (high-throughput analysis of X-ray and functional properties data) is presented that couples human intelligence tasks used for "ground-truth" phase-region identification with subsequent unbiased verification by an algorithm to efficiently analyze which phases are present in a materials library. Identified phases and phase-regions may then be correlated to functional properties in an expedited manner. For the functionality of htAx to be proven, two previously published XRD benchmark data sets of the materials systems Al-Cr-Fe-O and Ni-Ti-Cu are analyzed by htAx. The analysis of ∼1000 XRD patterns takes less than 1 day with htAx. The proposed method reliably identifies phase-region boundaries and robustly identifies multiphase structures. The method also addresses the problem of identifying regions with previously unpublished crystal structures using a special daisy ternary plot.
authors.forename: Helge Sören
authors.initials: HS
authors.lastname: Stein
authors.affiliation: Department of Chemical and Biological Engineering, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Sally
authors.initials: S
authors.lastname: Jiao
authors.forename: Alfred
authors.identifier: 0000-0003-2802-6774
authors.initials: A
authors.lastname: Ludwig
mesh_terms: D000465:Algorithms; D000497:Alloys; D019985:Benchmarking; D016000:Cluster Analysis; D020650:Combinatorial Chemistry Techniques / Q000706:statistics & numerical data*; D003460:Crystallization; D062126:Databases, Chemical; D057166:High-Throughput Screening Assays; D006801:Humans; D009532:Nickel / Q000737:chemistry; D054852:Small Molecule Libraries; D014025:Titanium / Q000737:chemistry; D014961:X-Ray Diffraction
chemical_list: D000497:Alloys; D054852:Small Molecule Libraries; C040654:titanium nickelide; D009532:Nickel; D014025:Titanium
keywords: X-ray diffraction; clustering; combinatorial materials science; crystal structures; phase-region identification