Open AccessApproaches for constraining uncertainty and degeneracy in geometry reconstruction of molecules from Coulomb Explosion Imaging data
Author(s) -
Ke Tian,
Ali Ramadhan,
Michael D. Singh,
Joseph Sanderson
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1412/13/132013
Subject(s) - degeneracy (biology) , coulomb explosion , coulomb , nonlinear system , lookup table , function (biology) , table (database) , algorithm , statistical physics , computer science , physics , quantum mechanics , data mining , ion , bioinformatics , evolutionary biology , programming language , biology , ionization , electron
Synopsis Starting with simulated OCS molecular data we use two methods to propose a framework for reconstructing geometries, using Coulomb explosion imaging (CEI), for use in the production of molecular movies. The first method is a lookup table, which helps us investigate the existence and nature of multiple solutions to the geometry reconstruction problem and define regions of degeneracy in molecular structure. The second is a new method using nonlinear constrained optimization. We also use this method to investigate the uncertainty in geometry reconstructions as a function of measurement error.