Abstract
Identification of unknown micro- and nano-sized mineral phases is
commonly achieved by analyzing chemical maps generated from
hyperspectral imaging datasets, particularly scanning electron
microscope - energy dispersive X-ray spectroscopy (SEM-EDS). However,
the accuracy and reliability of mineral identification are often limited
by subjective human interpretation, non-ideal sample preparation, and
the presence of mixed chemical signals generated within the
electron-beam interaction volume. Machine learning has emerged as a
powerful tool to overcome these problems. Here, we propose a
machine-learning approach to identify unknown phases and unmix their
overlapped chemical signals. This approach leverages the guidance of
Gaussian mixture modeling clustering fitted on an informative latent
space of pixel-wise elemental datapoints modeled using a neural network
autoencoder, and unmixes the overlapped chemical signals of phases using
non-negative matrix factorization. We evaluate the reliability and the
accuracy of the new approach using two SEM-EDS datasets: a synthetic
mixture sample and a real-world particulate matter sample. In the
former, the proposed approach successfully identifies all major phases
and extracts background-subtracted single-phase chemical signals. The
unmixed chemical spectra show an average similarity of 83.0% with the
ground truth spectra. In the second case, the approach demonstrates the
ability to identify potentially magnetic Fe-bearing particles and their
background-subtracted chemical signals. We demonstrate a robust approach
that brings a significant improvement to mineralogical and chemical
analysis in a fully automated manner. The proposed analysis process has
been built into a user-friendly Python code with a graphical user
interface for ease of use by general users.