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

Yannick G. Spill (1, 2, 3) , Seung Joong Kim (3) , Dina Schneidman-Duhovny (3) , Daniel Russel (3) , Ben Webb (3) , Andrej Sali (3) , Michael Nilges (1)

1 Bioinformatique structurale - Structural Bioinformatics
2 UPD7 - Université Paris Diderot - Paris 7
3 Berkeley California Institute for Quantitative Biosciences [Berkeley]

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.

Mots clés: Gaussian process; SAXS; SANS; data curation; merging

Domaines: Bio-Informatique, Biologie Systémique [q-bio.QM]

Yannick G. Spill, Seung Joong Kim, Dina Schneidman-Duhovny, Daniel Russel, Ben Webb, et al.. SAXS Merge : an automated statistical method to merge SAXS profiles using Gaussian processes. Journal of Synchrotron Radiation, 2014, 21 (1), pp.203 - 208. ⟨10.1107/S1600577513030117⟩. ⟨pasteur-01402996⟩