Petr V. Konarev1,2, В. В. Волков1,2, Anna Sokolova1,2, Michel H. J. Koch1, Dmitri I. Svergun1,2
1European Molecular Biology Laboratory (EMBL), c/o DESY, Notkestrasse 85, D-22603 Hamburg, Germany
2Institute of Crystallography, Russian Academy of Sciences, Leninsky pr. 59, 117333 Moscow, Russia
Tóm tắt
A program suite for one-dimensional small-angle scattering data processing running on IBM-compatible PCs under Windows 9x/NT/2000/XP is presented. The main program,PRIMUS, has a menu-driven graphical user interface calling computational modules to perform data manipulation and analysis. Experimental data in binary OTOKO format can be reduced by calling the programSAPOKO, which includes statistical analysis of time frames, averaging and scaling. Tools to generate the angular axis and detector response files from diffraction patterns of calibration samples, as well as binary to ASCII transformation programs, are available. Several types of ASCII files can be directly imported intoPRIMUS, in particular, sasCIF or ILL-type files are read without modification.PRIMUSprovides basic data manipulation functions (averaging, background subtraction, merging of data measured in different angular ranges, extrapolation to zero sample concentration,etc.) and computes invariants from Guinier and Porod plots. Several external modules coupled withPRIMUSviapop-up menus enable the user to evaluate the characteristic functions by indirect Fourier transformation, to perform peak analysis for partially ordered systems and to find shape approximations in terms of three-parametric geometrical bodies. For the analysis of mixtures,PRIMUSenables model-independent singular value decomposition or linear fitting if the scattering from the components is known. An interface is also provided to the general non-linear fitting programMIXTURE, which is designed for quantitative analysis of multicomponent systems represented by simple geometrical bodies, taking shape and size polydispersity as well as interparticle interference effects into account.
