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Use of negative quartet cosine invariants as a phasing figure of merit: NQEST
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1975
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Geometry Of NumberCrystal StructureRepresentation TheoryGeometryPhysicsNatural SciencesParticle PhysicsStructure DeterminationCosine Invariants CosEducationStructure ElucidationUnknown Crystal StructuresChemistryPhasing FigureNegative Quartet FigureGeometric QuantizationCrystallographyCrystal Structure Design
Recent theoretical advances in the identification of those cosine invariants cos (ϕh + ϕk + ϕ1 + ϕm) which are probably negative suggest algorithms for the calculation of a figure of merit which is sensitive to the integrity of a phase set. The negative quartet figure of merit, NQEST, defined here is of particular utility in conjunction with fast multi-solution tangent formula techniques. Development of the methods and applications to both known and unknown crystal structures are presented.