Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, ¹H NMR, ¹³C NMR, and MS Data.

ABSTRACT: Herein, we report a computational algorithm that follows a spectroscopist-driven elucidation process of the structure of an organic molecule based on IR, ¹H and ¹³C NMR, and MS tabular data. The algorithm is independent from database searching and is based on a bottom-up approach, building the molecular structure from small structural fragments visible in spectra. It employs an analytical combinatorial approach with a graph search technique to determine the connectivity of structural fragments that is based on the analysis of the NMR spectra, to connect the identified structural fragments into a molecular structure. After the process is completed, the interface lists the compound candidates, which are visualized by the WolframAlpha computational knowledge engine withi

SUBMITTER: Pesek M 

PROVIDER: S-EPMC7903418 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature