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An improved statistical approach for conformational analysis from 13C NMR chemical shifts

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An improved statistical approach for conformational analysis from 13C NMR chemical shifts

Cotos Yáñez, Tomas Raimundo; Pérez González, Ana; Iglesias Antelo, Maria Beatriz; Muñoz López, Luis
 
DATE : 2021-10-15
UNIVERSAL IDENTIFIER : http://hdl.handle.net/11093/2749
UNESCO SUBJECT : 1209 Estadística ; 2306 Química Orgánica
DOCUMENT TYPE : article

ABSTRACT :

In this article we propose an improved statistical approach for the estimation of the mole fraction of each conformer in a given conformational equilibrium from the measured averaged 13C NMR chemical shifts. As each compound has a different number of conformers, an iterative process of fitting (backfitting type) is necessary. In each iteration, two estimates are made, i) fitting to a ridge regression model with equality and inequality constraints and selection of variables for each compound and ii) re-fitting for all compounds. This new procedure leads to consistent results, with low standard error and good p-values, allowing the estimation of the conformational composition for small molecules with a reduced number of conformers.

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