Connecting Vibrational Spectroscopy to Atomic Structure via Supervised Manifold Learning: Beyond Peak Analysis.

ABSTRACT: Vibrational spectroscopy is a nondestructive technique commonly used in chemical and physical analyses to determine atomic structures and associated properties. However, the evaluation and interpretation of spectroscopic profiles based on human-identifiable peaks can be difficult and convoluted. To address this challenge, we present a reliable protocol based on supervised manifold learning techniques meant to connect vibrational spectra to a variety of complex and diverse atomic structure configurations. As an illustration, we examined a large database of virtual vibrational spectroscopy profiles generated from atomistic simulations for silicon structures subjected to different stress, amorphization, and disordering states. We evaluated representative features in those spectra via various

SUBMITTER: Vizoso D 

PROVIDER: S-EPMC9933436 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature