Open AccessThe generalized F constraint in the maximum‐entropy method – a study on simulated data
Author(s) -
Palatinus Lukáš,
Van Smaalen Sander
Publication year - 2002
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
eISSN - 1600-5724
pISSN - 0108-7673
DOI - 10.1107/s0108767302015556
Subject(s) - gaussian , constraint (computer aided design) , distribution (mathematics) , mathematics , statistical physics , principle of maximum entropy , entropy (arrow of time) , physics , mathematical analysis , thermodynamics , statistics , quantum mechanics , geometry
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 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 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.