Deconvolution and Analysis of the 1H NMR Spectra of Crude Reaction Mixtures
Maxwell C. Venetos,
Masha Elkin,
Connor Delaney
et al.
Abstract:Nuclear magnetic resonance (NMR) spectroscopy is an important analytical technique in synthetic organic chemistry, but its integration into high-throughput experimentation workflows has been limited by the necessity of manually analyzing the NMR spectra of new chemical entities. Current efforts to automate the analysis of NMR spectra rely on comparisons to databases of reported spectra for known compounds and, therefore, are incompatible with the exploration of new chemical space. By reframing the NMR spectrum… Show more
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