A peak-finding algorithm based on robust statistical analysis in serial crystallography

Marjan Hadian-Jazi, Marc Messerschmidt, Connie Darmanin, Klaus Giewekemeyer, Adrian P. Mancuso, Brian Abbey

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The recent development of serial crystallography at synchrotron and X-ray free-electron laser (XFEL) sources is producing crystallographic datasets of ever increasing volume. The size of these datasets is such that fast and efficient analysis presents a range of challenges that have to be overcome to enable real-time data analysis, which is essential for the effective management of XFEL experiments. Among the blocks which constitute the analysis pipeline, one major bottleneck is 'peak finding', whose goal is to identify the Bragg peaks within (often) noisy diffraction patterns. Development of faster and more reliable peak-finding algorithms will allow for efficient processing and storage of the incoming data, as well as the optimal use of diffraction data for structure determination. This paper addresses the problem of peak finding and, by extension, 'hit finding' in crystallographic XFEL datasets, by exploiting recent developments in robust statistical analysis. The approach described here involves two basic steps: (1) the identification of pixels which contain potential peaks and (2) modeling of the local background in the vicinity of these potential peaks. The presented framework can be generalized to include both complex background models and alternative models for the Bragg peaks.This manuscript addresses the problem of peak finding and, by extension, 'hit finding' in crystallographic X-ray free-electron laser datasets, by exploiting recent developments in robust statistical analysis.

Original languageEnglish (US)
Pages (from-to)1705-1715
Number of pages11
JournalJournal of Applied Crystallography
Volume50
Issue number6
DOIs
StatePublished - Dec 1 2017
Externally publishedYes

Fingerprint

X ray lasers
Crystallography
Free electron lasers
Statistical methods
Lasers
X-Rays
Electrons
Synchrotrons
Information Storage and Retrieval
Diffraction patterns
Light sources
Pipelines
Diffraction
Pixels
Datasets
Processing
Experiments

Keywords

  • peak finding
  • robust statistics
  • serial crystallography
  • X-ray free-electron lasers (XFELs)

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

A peak-finding algorithm based on robust statistical analysis in serial crystallography. / Hadian-Jazi, Marjan; Messerschmidt, Marc; Darmanin, Connie; Giewekemeyer, Klaus; Mancuso, Adrian P.; Abbey, Brian.

In: Journal of Applied Crystallography, Vol. 50, No. 6, 01.12.2017, p. 1705-1715.

Research output: Contribution to journalArticle

Hadian-Jazi, Marjan ; Messerschmidt, Marc ; Darmanin, Connie ; Giewekemeyer, Klaus ; Mancuso, Adrian P. ; Abbey, Brian. / A peak-finding algorithm based on robust statistical analysis in serial crystallography. In: Journal of Applied Crystallography. 2017 ; Vol. 50, No. 6. pp. 1705-1715.
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