Graphical representation of SMILES structure with WolframAlpha
We are currently working on automatic approaches for elucitation of organic compounds. Our web service SCHmarnica offers an automatic and easy elucidation given the 1H NMR and IR spectral values, with an option to also 13C values.
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 1H NMR spectrum spectra, to connect the identified structural fragments into a molecular structure.
The developed elucidator has a user-friendly web interface and is publicly available (http://schmarnica.si).