Sentence examples for constitutional assignment from inspiring English sources

The constitutional assignment of natural products by NMR spectroscopy is usually based on 2D NMR experiments like COSY, HSQC, and HMBC.

In neither case the correct constitutions were excluded, and in the case of Ascomycin the filter did not exclude any constitutional assignment.

The use of theoretical COSY and 13C-HMBC correlations leads to a total of 16 possible constitutional assignments, also predefining the atom types reduces this set to one constitutional assignment.

The results obtained for Aflatoxin B1 show nicely how carbon chemical shift prediction can be used as tool for the structure discussion, exposing one suggested constitutional assignment as best fitting.

252,566 constitutional assignments obtained for Oroidin (see table 2), looking at a mere 275 constitutional assignments instead of 716 is a considerable improvement.

It would take considerably more time to sort out the 271,102 excluded constitutional assignments manually.

The resulting set of constitutional assignments indicates how unambiguous NMR would have been able to describe the originally suggested molecule.

The calculation time increases depending on the number of possible constitutional assignments, as smi23d runs about 0.5 s per structure.

When the atom types are predefined, COCON generates 55 constitutional assignments, compared to 108 with experimental data.

The filtering application actually uses smi23d to generate 3D coordinates for all constitutional assignments generated by COCON and eliminates those for which smi23d fails because of lacking parameters.

A structure elucidation software can be used to find such alternative constitutional assignments and help in the discussion in order to find the correct solution.