## Neutron scattering data analysis 1990: invited and contributed papers from the Conference on Neutron Scattering Data Analysis held at the Rutherford Appleton Laboratory, Chilton, 14-16 March 1990 |

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Page 32

With respect to the results , the performance of the SA algorithm can be estimated

by two quantities: the quality of the

the optimization. 4.1 Quality of the

...

With respect to the results , the performance of the SA algorithm can be estimated

by two quantities: the quality of the

**solution**and the computing time required bythe optimization. 4.1 Quality of the

**solution**The quality of the final**solution**which...

Page 59

The ME

^-f^M (5) i x where T%j is the transform matrix from Nj to Af»: w. = ET^ (6) i

Although equation (5) is highly non-linear a

search ...

The ME

**solution**for pj and therefore Nj in the case of a linear transform is N^B^-X^-f^M (5) i x where T%j is the transform matrix from Nj to Af»: w. = ET^ (6) i

Although equation (5) is highly non-linear a

**solution**can be found by standardsearch ...

Page 62

therefore the key to a successful reconstruction lies in developing a prior

distribution which accurately combats those artifacts which we KNOW to be

present in the data, but which imposes no other constraints on the

THE MINIMUM ...

therefore the key to a successful reconstruction lies in developing a prior

distribution which accurately combats those artifacts which we KNOW to be

present in the data, but which imposes no other constraints on the

**solution**. 5.THE MINIMUM ...

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Acta Cryst algorithm applications approach atoms Bayesian beam Bragg peaks calculated configuration constraints coordinates corresponding cost function cross-section crystallographic Data Anal data analysis data set defined detector bank determined diffraction data diffractometer elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity interpolation inverse ISIS least squares likelihood function magnetic structure magnetisation density Markov chain matrix MaxEnt Reconstruction Maximum Entropy McGreevy measured method molecular Monte Carlo neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior probability procedure quasielastic refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry technique temperature time-of-flight UNIRAS unit cell vanadium vector wavelength workspace