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J Cheminform. 2014 Mar 25;6(1):9. doi: 10.1186/1758-2946-6-9.

A new method for the comparison of 1H NMR predictors based on tree-similarity of spectra.

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  • 1Chemistry Department, Universidad del Valle, AA 25360 Cali, Valle, Colombia. julien.wist@correounivalle.edu.co.

Abstract

A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. This approach was used to compare four popular NMR predictors using a dataset of 1000 molecules and their corresponding experimental spectra. The results found were consistent with those obtained by directly comparing deviations between predicted and experimental shifts.

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