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Data reduction for serial crystallography using a robust peak finder

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journal contribution
posted on 2024-07-11, 05:57 authored by Marjan 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 DarmaninConnie Darmanin, Adrian MancusoAdrian 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

2021-10-01

Journal

Journal of Applied Crystallography

Volume

54

Issue

5

Pagination

19 (p. 1-19)

Publisher

International Union of Crystallography (IUCr)

ISSN

0021-8898

Rights Statement

The Author reserves all moral rights over the deposited text and must be credited if any re-use occurs. Documents deposited in OPAL are the Open Access versions of outputs published elsewhere. Changes resulting from the publishing process may therefore not be reflected in this document. The final published version may be obtained via the publisher’s DOI. Please note that additional copyright and access restrictions may apply to the published version.

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