Informational entropy of Fourier maps.
An analysis on what is known as the interpretation of Fourier maps has been done from the information theory point of view: determining the nature of the peaks in the map (in order to assign them a suitable scattering factor) and allocating bonds between some of the possible peak pairs. Before interpreting the map, a quantitatively measurable entropy (uncertainty, unknowingness) relating to the molecular structure is known. After the interpretation, this entropy becomes amount of information. This analysis allows us, for the first time in crystallography, to quantify these parameters and analyse the contributions of the different information sources.
Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco Ctra de Colmenar Km 15, 28049 Madrid, Spain. amador@icmm.csic.es
Amador
A
Menéndez-Velázquez
Santiago
S
García-Granda
D018360:Crystallography, X-Ray; D005583:Fourier Analysis; D007257:Information Theory