论文标题

使用二进制峰值表示的X射线衍射模式的增量相位映射方法

An Incremental Phase Mapping Approach for X-ray Diffraction Patterns using Binary Peak Representations

论文作者

Jha, Dipendra, Narayanachari, K. V. L. V., Zhang, Ruifeng, Liao, Justin, Keane, Denis T., Liao, Wei-keng, Choudhary, Alok, Chung, Yip-Wah, Bedzyk, Michael, Agrawal, Ankit

论文摘要

尽管知识发现和数据挖掘技术取得了巨大进步,但X射线衍射(XRD)分析过程大多仍然没有受到影响,仍然涉及手动调查,比较和验证。由于来自高通量XRD实验的大量XRD样品,域科学家不可能手动处理它们。最近,他们开始利用标准聚类技术,以减少需要手动标记和验证的XRD模式表示。然而,这些标准聚类技术无法处理特定问题的方面,例如峰值变化,相邻峰,背景噪声和混合阶段。因此,导致不正确的组成相图,使进一步的步骤复杂化。在这里,我们利用数据挖掘技术以及域专业知识来处理这些问题。在本文中,我们使用基于新的基于阈值的模糊差异度量的二进制峰值表示,基于二进制峰表示介绍了增量相位映射方法。所提出的方法首先在XRD样本的离散二进制峰表示上应用增量相计算算法,然后进行层次聚类或相似纯阶段的手动合并以获得最终的组成相图。我们评估了两个三元合金系统的组成空间-Co-Ni-Ta和Co-Ti-Ta。我们的结果通过域科学家验证,并与手动计算的基础图形相图非常相似。提出的方法使我们更加接近实现完整端到端自动XRD分析的目标。

Despite the huge advancement in knowledge discovery and data mining techniques, the X-ray diffraction (XRD) analysis process has mostly remained untouched and still involves manual investigation, comparison, and verification. Due to the large volume of XRD samples from high-throughput XRD experiments, it has become impossible for domain scientists to process them manually. Recently, they have started leveraging standard clustering techniques, to reduce the XRD pattern representations requiring manual efforts for labeling and verification. Nevertheless, these standard clustering techniques do not handle problem-specific aspects such as peak shifting, adjacent peaks, background noise, and mixed phases; hence, resulting in incorrect composition-phase diagrams that complicate further steps. Here, we leverage data mining techniques along with domain expertise to handle these issues. In this paper, we introduce an incremental phase mapping approach based on binary peak representations using a new threshold based fuzzy dissimilarity measure. The proposed approach first applies an incremental phase computation algorithm on discrete binary peak representation of XRD samples, followed by hierarchical clustering or manual merging of similar pure phases to obtain the final composition-phase diagram. We evaluate our method on the composition space of two ternary alloy systems- Co-Ni-Ta and Co-Ti-Ta. Our results are verified by domain scientists and closely resembles the manually computed ground-truth composition-phase diagrams. The proposed approach takes us closer towards achieving the goal of complete end-to-end automated XRD analysis.

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