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Application of conservation law to NMR measurements of poly(propylene) stereoregularity
Author(s) -
van der Burg Marijke W.,
Chadwick John C.,
Sudmeijer Olof,
Tulleken Herbert J. A. F.
Publication year - 1993
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1993.040020309
Subject(s) - monte carlo method , conservation law , distribution (mathematics) , law , carbon 13 nmr , statistical physics , materials science , thermodynamics , physics , mathematics , mathematical analysis , statistics , nuclear magnetic resonance , political science
A new method is presented for data reconciliation in the 13 C NMR determination of the pentad distribution in regioregular poly(propylene). Deviations of experimentally measured data from mathematically derived conservation laws are corrected by a maximum‐likelihood method. In this method some assumptions are made about the structure of the erros to obtain better estimates of the correct data. The validity of this procedure was demonstrated with Monte Carlo simulation, after which the method has been applied to real 13 C NMR data to show what corrections may be obtained. Conservation laws for hexads and heptads are derived as well, for possible future use.