SAXS Merge: an automated statistical method to merge SAXS profiles using Gaussian processes. (1st January 2014)

• Record Type: Journal Article
• Authors: Spill, Yannick G.; Kim, Seung Joong; Schneidman‐Duhovny, Dina; Russel, Daniel; Webb, Ben; Sali, Andrej; Nilges, Michael
• Is Part Of: Journal of synchrotron radiation. Volume 21:Part 1(2014)
• Page Start: 203
• Page End: 208
• Publication Date: 2014-01-01
• Subjects: Synchrotron radiation -- Periodicals; Free electron lasers -- Periodicals; 539.73505
• DOI: 10.1107/S1600577513030117
• Languages: English
• ISSNs: 0909-0495

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>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, <italic>SAXS Merge</italic>, 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.</p> </abstract>