In this work we apply a technique called non-negative matrix factorization (NMF) to the problem of analyzing hundreds of x-ray microdiffraction (microXRD) patterns from a combinatorial materials library. An in-house scanning x-ray microdiffractometer is used to obtain microXRD patterns from 273 different compositions on a single composition spread library. NMF is then used to identify the unique microXRD patterns present in the system and quantify the contribution of each of these basis patterns to each experimental diffraction pattern. As a baseline, the results of NMF are compared to the results obtained using principle component analysis. The basis patterns found using NMF are then compared to reference patterns from a database of known structural patterns in order to identify known structures. As an example system, we explore a region of the Fe-Ga-Pd ternary system. The use of NMF in this case reduces the arduous task of analyzing hundreds of microXRD patterns to the much smaller task of identifying only nine microXRD patterns.

A proximal ANLS algorithm for nonnegative tensor factorization with a periodic enhanced line search Applications of Mathematics, Vol. 58 (2013) Abstract. The Alternating Nonnegative Least Squares (ANLS) method is commonly used for solving nonnegative tensor factorization problems. In this paper, we focus on algorithmic improvement of this method. We present a Proximal ANLS (PANLS) algorithm to enforce convergence. To speed up the PANLS method, we propose to combine it with a periodic enhanced line search strategy. The resulting algorithm, PANLS/PELS, converges to a critical point of the nonnegative tensor factorization problem under mild conditions. We also provide some numerical results comparing the ANLS and PANLS/PELS methods.