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Difference between revisions of "Phase problem"

From Online Dictionary of Crystallography

(Added German and Spanish translations (U. Mueller))
 
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<Font color="blue"> Problème des phases </Font> (''Fr'').  
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<font color="blue"> Problème des phases</font> (''Fr''). <font color="red">Phasenproblem</font> (''Ge''). <font color="black">Problema della fase</font> (''It''). <font color="purple">位相問題</font> (''Ja''). <font color="green">Problema de las fases</font> (''Sp'').
  
 
== Definition ==
 
== Definition ==
  
Waves diffracted from a primitive lattice of simple scatterers obey [[Bragg's law]], which allows ready determination of interplanar distances and thus the easy recovery of a description of the crystal lattice. Where the scattering objects are complex (''e.g.'' in molecular crystals) the diffracted radiation suffers a phase shift arising from the spatial distribution of individual scatterers. The amplitudes of the resulting [[structure factor]]s are directly derivable from the experimental measured intensities of the diffracted beams, but the phases are not. Without a knowledge of the phases, it is not possible to reconstruct the individual atomic positions. Estimating the phases is an essential step in successful [[structure determination]].
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Waves diffracted by a periodic distribution of simple scatterers obey [[Bragg's law]], which allows ready determination of [[interplanar spacing|interplanar distances]] and thus the easy recovery of a description of the crystal structure. Where the scattering objects are complex (''e''.''g.'' in molecular crystals) the diffracted radiation suffers a phase shift arising from the spatial distribution of individual scatterers. The amplitudes of the resulting [[structure factor]]s are directly derivable from the experimental measured intensities of the diffracted beams, but the phases are not. Without a knowledge of the phases, it is not possible to reconstruct the individual atomic positions. Estimating the phases is an essential step in successful [[structure determination]].
  
 
== Methods of solution ==
 
== Methods of solution ==
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* Guessing the structure
 
* Guessing the structure
 
* [[Patterson methods]]
 
* [[Patterson methods]]
* [[molecular replacement]]
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* [[Molecular replacement]]
* [[direct methods]]
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* [[Direct methods]]
* [[multiple isomorphous replacement]]
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* [[Multiple isomorphous replacement]]
* [[anomalous dispersion]]
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* [[Anomalous dispersion]]
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* [[Charge flipping]] and other [[dual-space phase retrieval algorithms|dual-space retrieval algorithms]]
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* [[VLD]]
  
  
 
[[Category:structure determination]]
 
[[Category:structure determination]]

Latest revision as of 09:46, 17 November 2017

Problème des phases (Fr). Phasenproblem (Ge). Problema della fase (It). 位相問題 (Ja). Problema de las fases (Sp).

Definition

Waves diffracted by a periodic distribution of simple scatterers obey Bragg's law, which allows ready determination of interplanar distances and thus the easy recovery of a description of the crystal structure. Where the scattering objects are complex (e.g. in molecular crystals) the diffracted radiation suffers a phase shift arising from the spatial distribution of individual scatterers. The amplitudes of the resulting structure factors are directly derivable from the experimental measured intensities of the diffracted beams, but the phases are not. Without a knowledge of the phases, it is not possible to reconstruct the individual atomic positions. Estimating the phases is an essential step in successful structure determination.

Methods of solution

A number of techniques exist to determine the phases associated with the structure factors. In general, they provide estimates of a set of phases, which are used to calculate a set of structure factors that may be compared with experimental observations. Among the techniques currently employed are: