Continuous Scatterplot Operators for Bivariate Analysis and Study of Electronic Transitions

TL;DR

This paper introduces continuous scatterplot operators for analyzing bivariate fields, aiding the study of electronic transitions in molecules by visualizing donor-acceptor behaviors and their variations.

Contribution

It presents novel CSP lens and peel operators for effective visual analysis of bivariate data in molecular electronic transition studies.

Findings

Operators effectively identify donor and acceptor regions.

Enhanced visualization aids understanding of electronic transition mechanisms.

Applicable to various molecular systems for detailed analysis.

Abstract

Electronic transitions in molecules due to the absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to determine the nature of electronic transitions, namely which subgroups of the molecule are involved in the transition by donating or accepting electrons, followed by an investigation of the variation in the donor-acceptor behavior for different transitions or conformations of the molecules. In this paper, we present a novel approach for the analysis of a bivariate field and show its applicability to the study of electronic transitions. This approach is based on two novel operators, the continuous scatterplot (CSP) lens operator and the CSP peel operator, that enable effective visual analysis of bivariate fields. Both operators can be applied independently or together to facilitate analysis. The operators motivate the design of control polygon inputs to extract fiber surfaces of interest in the spatial domain. The CSPs are annotated with a quantitative measure to further support the visual analysis. We study different molecular systems and demonstrate how the CSP peel and CSP lens operators help identify and study donor and acceptor characteristics in molecular systems.