Interactive general-purpose function minimization for the analysis of neutron scattering data

An on-line graphic display facility has been employed mainly for the peak analysis of time-of-flight spectra measured by inelastic scattering of thermal neutrons. But it is useful also for the analysis of spectra measured with triple axis spectrometers and of diffraction patterns. The spectral lines may be fitted by the following analytical shape functions: (i) a Gaussian, (ii) a Lorentzian, or (iii) a convolution of a Lorentzian with a Gaussian, plus a background continuum. Data reduction or correction may be invoked optionally. For more general applications in analysing of numerical data there is also the possibility to define the analytical shape functions by the user. Three different minimization methods are available which may be used alone or in combination. The parameters of the shape functions may be kept fixed or variable during the minimization steps. The width of variation may be restricted. Global correlation coefficients, parameter errors and the chi2 are displayed to inform the user about the quality of the fit. A detailed description of the program operations is given. The programs are written in FORTRAN IV and use an IBM/2250-1 graphic display unit. (orig.)