نبذة مختصرة : 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. ; Financiado para publicación en acceso aberto: Universidade de Vigo/CISUG ; Ministerio de Economía y Competitividad | Ref. SAF2013-48397-R ; Ministerio de Economía y Competitividad | Ref. SAF2016-77620-R ; Ministerio de Economía y Competividad | Ref. MTM2016-76969-P ; Agencia Estatal de Investigación | Ref. MTM2017-89422-P ; Agencia Estatal de Investigación | Ref. CTQ2017-85919-R
No Comments.