## 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 27

The initial

computed [5.7] assuming a normal cost distribution at high

chosen such that a configuration whose cost is 3a worse than the average one is

...

The initial

**temperature**is then calculated as : T0 = k.(<Ei>-<EM>2)1/2 where k iscomputed [5.7] assuming a normal cost distribution at high

**temperature**. If T0 ischosen such that a configuration whose cost is 3a worse than the average one is

...

Page 30

regime, can be approximated [5.1] as <E(T)> ~ <E(°°)> - a2(T)/T where a2(T) = <

E2(T)> - <E(T)>2 is the variance of the cost function in equilibrium. The qualitative

...

**Temperature**plots often show similar curves which, in the high**temperature**regime, can be approximated [5.1] as <E(T)> ~ <E(°°)> - a2(T)/T where a2(T) = <

E2(T)> - <E(T)>2 is the variance of the cost function in equilibrium. The qualitative

...

Page 122

H2O and M0O3. The background is approximately proportional to the water

content. 3.2 Results A 3D plot of diffraction data from the whole

range is ...

**Temperature**evolution of the powder pattern of M0O3. 2H2O, leading to M0O3.H2O and M0O3. The background is approximately proportional to the water

content. 3.2 Results A 3D plot of diffraction data from the whole

**temperature**range is ...

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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