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The generalized F constraint in the maximum-entropy method : a study on simulated data

Titelangaben

Palatinus, Lukas ; van Smaalen, Sander:
The generalized F constraint in the maximum-entropy method : a study on simulated data.
In: Acta Crystallographica Section A. Bd. 58 (2002) Heft 6 . - S. 559-567.
ISSN 1600-5724
DOI: https://doi.org/10.1107/S0108767302015556

Abstract

One of the classical problems in the application of the maximum-entropy method (MEM) to electron-density reconstructions is the uneven distribution of the normalized residuals of the structure factors [|F(obs)(H)|-|F(calc)(H)|]/sigma(H) of the resulting electron density. This distribution does not correspond to the expected Gaussian distribution and it leads to erroneous features in the MEM reconstructions. It is shown that the classical chi(2) constraint is only one of many possible constraints, and that it is too weak to restrict the resulting distribution to the expected Gaussian shape. It is proposed that constraints should be used that are based on the higher-order central moments of the distribution of the structure-factor residuals. In this work, the influence of different constraints on the quality of the MEM reconstruction is investigated. It is proposed that the use of a combined constraint on more than one central moment simultaneously would lead to again improved results. Oxalic acid dihydrate was chosen as model structure, from which several data sets with different resolutions and different levels of noise were calculated and subsequently used in the MEM. The results clearly show that the use of different constraints leads to significantly improved results.

Weitere Angaben

Publikationsform: Artikel in einer Zeitschrift
Begutachteter Beitrag: Ja
Institutionen der Universität: Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie > Lehrstuhl Kristallographie - Univ.-Prof. Dr. Sander van Smaalen
Fakultäten
Fakultäten > Fakultät für Mathematik, Physik und Informatik
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften
Titel an der UBT entstanden: Ja
Themengebiete aus DDC: 500 Naturwissenschaften und Mathematik > 530 Physik
Eingestellt am: 21 Mär 2016 09:30
Letzte Änderung: 21 Mär 2016 09:30
URI: https://eref.uni-bayreuth.de/id/eprint/31923