Open AccessSAXS Merge : an automated statistical method to merge SAXS profiles using Gaussian processes
Author(s) -
Spill Yannick G.,
Kim Seung Joong,
SchneidmanDuhovny Dina,
Russel Daniel,
Webb Ben,
Sali Andrej,
Nilges Michael
Publication year - 2014
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s1600577513030117
Subject(s) - small angle x ray scattering , merge (version control) , gaussian , scattering , computer science , kriging , biological system , materials science , chemistry , physics , optics , machine learning , biology , information retrieval , computational chemistry
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.