SAXS Merge: An Automated Statistical Method to Merge SAXS Profiles Using Gaussian Processes

J Synchrotron Radiat. 2014 Jan;21(Pt 1):203-8. doi: 10.1107/S1600577513030117. Epub 2013 Dec 14.

Abstract

Small-angle X-ray scattering (SAXS) is an experimental technique that allows structural information on biomolecules in solution to be gathered. High-quality SAXS profiles have typically been obtained by manual merging of scattering profiles from different concentrations and exposure times. This procedure is very subjective and results vary from user to user. Up to now, no robust automatic procedure has been published to perform this step, preventing the application of SAXS to high-throughput projects. Here, SAXS Merge, a fully automated statistical method for merging SAXS profiles using Gaussian processes, is presented. This method requires only the buffer-subtracted SAXS profiles in a specific order. At the heart of its formulation is non-linear interpolation using Gaussian processes, which provides a statement of the problem that accounts for correlation in the data.

Keywords: Gaussian process; SANS; SAXS; data curation; merging.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Automation*
  • Likelihood Functions
  • Models, Statistical
  • Scattering, Small Angle*