Gordon Research Conference, February 23-28, 2020 | ACD/Labs
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Gordon Research Conference

February 23-28, 2020
Four Points Sheraton/Holiday Inn Express, Ventura, CA, USA



Poster Details

Efficient Approaches for Addressing Spectral Ambiguities in Computer Assisted Structure Elucidation (CASE) Systems
Carol Preisig, Rostislav Pol, Mikhail Elyashberg, Sergey Golotvin, and Dimitris Argyropoulos

Abstract: Computer Assisted Structure Elucidation (CASE) systems have significantly facilitated de novo structure elucidation of both natural and synthesized organic compounds. They are, however, susceptible to a series of limitations which impede structure elucidation by a human expert. These limitations are mainly associated with the ambiguity of the experimental data which significantly increases both the size of the output and the time of structure generation. Using recent programming developments, we present approaches that enable structure elucidation under conditions where the initial data contains many ambiguous assumptions. Examples will be shown to highlight the strengths as well as the limitations of each approach.