Poopalasingam Sivakumar

arXiv2025

Spectroscopic Characterization of Metallocene Single Crystals Grown by Physical Vapor Transport Method

High-quality metallocene single crystals with a low density of impurities and high homogeneity were prepared using the physical vapor transport method. These crystals were then characterized using various spectroscopic tools and X-ray diffraction. Laser-induced breakdown spectroscopy confirmed the presence of metal ions in each freshly grown sample despite all these crystals undergoing physical deformation with different lifetimes. X-ray diffraction analysis confirmed that all our metallocene single crystals retained a monoclinic structure at room temperature. The vibrational properties of our metallocene crystals were examined using Raman and Fourier-transform infrared spectroscopy. The inter- and intra-ring vibrational modes, along with additional modes associated with the crystalline form, were identified as inherent vibrational properties of our metallocene single crystals. Given the increasingly important role of metallocene in organic solar cells, organic light-emitting displays and molecular quantum systems, this research will enhance our understanding of the intrinsic physical properties of cleaner, more crystalline metallocene single crystals.

cond-mat.mtrl-sci↗

arXiv2021

Investigating Manifold Neighborhood size for Nonlinear Analysis of LIBS Amino Acid Spectra

Classification and identification of amino acids in aqueous solutions is important in the study of biomacromolecules. Laser Induced Breakdown Spectroscopy (LIBS) uses high energy laser-pulses for ablation of chemical compounds whose radiated spectra are captured and recorded to reveal molecular structure. Spectral peaks and noise from LIBS are impacted by experimental protocols. Current methods for LIBS spectral analysis achieves promising results using PCA, a linear method. It is well-known that the underlying physical processes behind LIBS are highly nonlinear. Our work set out to understand the impact of LIBS spectra on suitable neighborhood size over which to consider pattern phenomena, if nonlinear methods capture pattern phenomena with increased efficacy, and how they improve classification and identification of compounds. We analyzed four amino acids, polysaccharide, and a control group, water. We developed an information theoretic method for measurement of LIBS energy spectra, implemented manifold methods for nonlinear dimensionality reduction, and found while clustering results were not statistically significantly different, nonlinear methods lead to increased classification accuracy. Moreover, our approach uncovered the contribution of micro-wells (experimental protocol) in LIBS spectra. To the best of our knowledge, ours is the first application of Manifold methods to LIBS amino-acid analysis in the research literature.

cs.LG↗