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

Title data

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

Abstract in another language

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.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography > Chair Crystallography - Univ.-Prof. Dr. Sander van Smaalen
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 21 Mar 2016 09:30
Last Modified: 21 Mar 2016 09:30
URI: https://eref.uni-bayreuth.de/id/eprint/31923