Herein,
we report a computational algorithm that follows a spectroscopist-driven
elucidation process of the structure of an organic molecule based
on IR,
1
H and
13
C 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 within the interface. The candidates
are ranked according to the predefined rules for analyzing the spectral
data. The developed elucidator has a user-friendly web interface and
is publicly available (
).