In by admin

Name Mr. Carlos Acosta
Organization Florida International University
Type Poster
Topic Analytical Chemistry

Developing unsupervised computation techniques for the structural elucidation of molecules from complex mixtures.


Carlos A. Acosta Jr.1 , Paolo Benigni1 , Francisco Fernandez-Lima1,2

Author Location(s)

1 Department of Chemistry and Biochemistry, Florida International University, Miami, USA
2 Biomolecular Science Institute, Florida International University, Miami, USA


Knowing the chemical structure of a molecule is fundamental to understanding its properties and predicting its chemical behavior. However, determining the structure of a molecule in a complex mixtures is very challenging, particularly in mixtures such as crude oil and dissolved organic matter. In this study, we are developing a method for determining the chemical structure of molecules in a complex mixture utilizing TIMS-FT-ICR MS and computational tools. This work expands the Software Assisted Molecular Elucidation (SAME) package by expanding the theoretical tools with accurate mass and mobility experimental datasets. A significant challenge in SAME is that the number of potential structures for a given chemical formula increases exponentially as the number of carbon atoms in the formula increases; if unguided, the number of potential structures can quickly, escalate and becomes computationally challenging. In this work, a SAME package can use raw data obtained from analytical instruments, collect the information which is relevant to the sorting process and store it in a database. This database can then be used to quickly compare the theoretical calculations for the parameters in question and match them with the experimentally derived values.