SAXSANA: an interactive program for the analysis and monitoring of static and time-resolved small-angle X-ray solution scattering measurements

摘要

An interactive analytical program, SAXSANA, for small-angle X-ray scattering measurements of solutions is described. The program processes scattered data without disciplined knowledge of small-angle scattering. SAXSANA also assists in finding the best experimental conditions, thus avoiding blind runs of experiments. SAXSANA consists of the following procedures: (i) determination of the centre of scattered X-rays and moment transfer Q (Q = 4pisintheta/lambda, where 2theta is the scattering angle and lambda is the wavelength) for each measured channel; (ii) conversion of the data format to the format of Q versus scattered intensities J(Q); (iii) truncation of unnecessary data and smoothing of scattering curves by cubic-spline function; (iv) correction of the absorption effect and subtraction of the scattered intensity of the buffer (solvent) solution from that of the sample solution; (v) creation of a data file for a three-dimensional representation of time-resolved scattering curves; (vi) determination of radii of gyration by Guinier plots; (vii) determination of persistent lengths by Kratky plots; (viii) extrapolation of the small-angle part by Guinier plots; (ix) extrapolation of the wide-angle part by Porod's & Luzzati's laws for the Hankel transformation in order to obtain the distance distribution function p(r); (x) calculation of p(r) and computation of the invariant, the chord length, the volume, the spherical radius, the maximum dimension D-max and the radius of gyration (Rg). SAXSANA also serves as an on-site monitor for the validity of an experimental result during the measurements. [References: 13]