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<p>A robust system for automatic processing and
assignment of raw 13C and 1H NMR data DP4-AI has been developed and integrated
into our computational organic molecule structure elucidation workflow.
Starting from a molecular structure with undefined stereochemistry or other
structural uncertainty, this system allows for completely automated structure
elucidation. Methods for NMR peak picking using objective model selection and
algorithms for matching the calculated 13C and 1H NMR shifts to peaks in noisy
experimental NMR data were developed. DP4-AI achieved a 60-fold increase in
processing speed, and near-elimination of the need for scientist time, when
rigorously evaluated used a challenging test set of molecules. DP4-AI
represents a leap forward in NMR structure elucidation and a step-change in the
functionality of DP4. It enables high-throughput analyses of databases and
large sets of molecules, which were previously impossible, and paves the way
for the discovery of new structural information through machine learning. This
new functionality has been coupled with an intuitive GUI and is available as
open-source software at https://github.com/KristapsE/DP4-AI.</p>
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Pattern Masking Estimation in Image With Structural Uncertainty