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Data reduction for serial crystallography using a robust peak finder

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journal contribution
posted on 27.09.2021, 23:57 by Marjan Hadian JaziMarjan Hadian Jazi, Alireza Sadri, Anton Barty, Oleksandr Yefanov, Marina Galchenkova, Dominik Oberthuer, Dana Komadina, Wolfgang Brehm, Henry Kirkwood, Grant Mills, Raphael de Wijn, Romain Letrun, Marco Kloos, Mohammad Vakili, Luca Gelisio, Connie Darmanin, Adrian P Mancuso, Henry N Chapman, Brian AbbeyBrian Abbey
A peak-finding algorithm for serial crystallography (SX) data analysis based on the principle of `robust statistics' has been developed. Methods which are statistically robust are generally more insensitive to any departures from model assumptions and are particularly effective when analysing mixtures of probability distributions. For example, these methods enable the discretization of data into a group comprising inliers (i.e. the background noise) and another group comprising outliers (i.e. Bragg peaks). Our robust statistics algorithm has two key advantages, which are demonstrated through testing using multiple SX data sets. First, it is relatively insensitive to the exact value of the input parameters and hence requires minimal optimization. This is critical for the algorithm to be able to run unsupervised, allowing for automated selection or `vetoing' of SX diffraction data. Secondly, the processing of individual diffraction patterns can be easily parallelized. This means that it can analyse data from multiple detector modules simultaneously, making it ideally suited to real-time data processing. These characteristics mean that the robust peak finder (RPF) algorithm will be particularly beneficial for the new class of MHz X-ray free-electron laser sources, which generate large amounts of data in a short period of time.

Funding

This work was supported by the Australian Research Council Centre of Excellence in Advanced Molecular Imaging (CE140100011; http://www.imagingcoe.org/). MHJ was supported by ANSTO funding. AS was supported by the Helmholtz Association Innovation Pool Project AMALEA.

History

Publication Date

01/10/2021

Journal

Journal of Applied Crystallography

Volume

54

Issue

5

Pagination

19 (p. 1-19)

Publisher

International Union of Crystallography (IUCr)

ISSN

0021-8898

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