Semantic mask-based two-step approach: a general framework for X-ray diffraction peak search in high-throughput molecular sieve synthetic system

Abstract

AbstractX-ray diffraction (XRD) is used for characterizing the crystal structure of molecular sieves after synthetic experiments. However, for a high-throughput molecular sieve synthetic system, the huge amount of data derived from large throughput capacity makes it difficult to analyze timely. While the kernel step of XRD analysis is to search peaks, an automatic way for peak search is needed. Thus, we proposed a novel semantic mask-based two-step framework for peak search in XRD patterns: (1) mask generation, we proposed a multi-resolution net (MRN) to classify the data points of XRD patterns into binary masks (peak/background). (2) Peak search, based on the generated masks, the background points are used to fit an n-order polynomial background curve and estimate the random noises in XRD patterns. Then we proposed three rules named mask, shape, and intensity to screening peaks from initial peak candidates generated by maximum search. Besides, a voting strategy is proposed in peak screening to obtain a precise peak search result. Experiments show that the proposed MRN achieves the state-of-the-art performance compared with other semantic segmentation methods and the proposed peak search method performs better than Jade when using f1 score as the evaluation index.