title: SAXS Merge: an automated statistical method to merge SAXS profiles using Gaussian processes.
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.
authors.affiliation: Unité de Bioinformatique Structurale, Institut Pasteur, 25 rue du Docteur Roux, 75015 Paris, France.
authors.forename: Yannick G
authors.initials: YG
authors.lastname: Spill
authors.affiliation: Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, California Institute for Quantitative Biosciences, Byers Hall, 1700 4th Street, Suite 503 B, University of California San Francisco, San Francisco, CA 94158, USA.
authors.forename: Seung Joong
authors.initials: SJ
authors.lastname: Kim
authors.affiliation: Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, California Institute for Quantitative Biosciences, Byers Hall, 1700 4th Street, Suite 503 B, University of California San Francisco, San Francisco, CA 94158, USA.
authors.forename: Dina
authors.initials: D
authors.lastname: Schneidman-Duhovny
authors.affiliation: Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, California Institute for Quantitative Biosciences, Byers Hall, 1700 4th Street, Suite 503 B, University of California San Francisco, San Francisco, CA 94158, USA.
authors.forename: Daniel
authors.initials: D
authors.lastname: Russel
authors.affiliation: Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, California Institute for Quantitative Biosciences, Byers Hall, 1700 4th Street, Suite 503 B, University of California San Francisco, San Francisco, CA 94158, USA.
authors.forename: Ben
authors.initials: B
authors.lastname: Webb
authors.affiliation: Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, California Institute for Quantitative Biosciences, Byers Hall, 1700 4th Street, Suite 503 B, University of California San Francisco, San Francisco, CA 94158, USA.
authors.forename: Andrej
authors.initials: A
authors.lastname: Sali
authors.affiliation: Unité de Bioinformatique Structurale, Institut Pasteur, 25 rue du Docteur Roux, 75015 Paris, France.
authors.forename: Michael
authors.initials: M
authors.lastname: Nilges
mesh_terms: D001331:Automation; D016013:Likelihood Functions; D015233:Models, Statistical; D053838:Scattering, Small Angle
keywords: Gaussian process; SANS; SAXS; data curation; merging