SAXS Merge: An automated statistical method to merge SAXS profiles using Gaussian processes

Yannick G. Spill, Seung Joong Kim, Dina Schneidman-Duhovny, Daniel Russel, Ben Webb, Andrej Sali, Michael Nilges

Research output: Contribution to journalArticlepeer-review

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.

Original languageAmerican English
Pages (from-to)203-208
Number of pages6
JournalJournal of Synchrotron Radiation
Volume21
Issue number1
DOIs
StatePublished - Jan 2014
Externally publishedYes

Keywords

  • Gaussian process
  • SANS
  • SAXS
  • data curation
  • merging

All Science Journal Classification (ASJC) codes

  • Radiation
  • Nuclear and High Energy Physics
  • Instrumentation

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