Accurate and Data-Efficient Micro X-ray Diffraction Phase Identification Using Multitask Learning: Application to Hydrothermal Fluids

Abstract

Traditional analysis of highly distorted micro X-ray diffraction (μ-XRD) patterns from hydrothermal fluid environments is a time-consuming process, often requiring substantial data preprocessing and labeled experimental data. Herein, the potential of deep learning with a multitask learning (MTL) architecture to overcome these limitations is demonstrated. MTL models are trained to identify phase information in μ-XRD patterns, minimizing the need for labeled experimental data and masking preprocessing steps. Notably, MTL models show superior accuracy compared to binary classification convolutional neural networks. Additionally, introducing a tailored cross-entropy loss function improves MTL model performance. Most significantly, MTL models tuned to analyze raw and unmasked XRD patterns achieve close performance to models analyzing preprocessed data, with minimal accuracy differences. This work indicates that advanced deep learning architectures like MTL can automate arduous data handling tasks, streamline the analysis of distorted XRD patterns, and reduce the reliance on labor-intensive experimental datasets.