FDIP—A Fast Diffraction Image Processing Library for X-ray Crystallography Experiments

Author:

Gevorkov Yaroslav12,Galchenkova Marina2ORCID,Mariani Valerio2,Barty Anton3,White Thomas A.3,Chapman Henry N.245ORCID,Yefanov Oleksandr2ORCID

Affiliation:

1. Institute of Vision Systems, Hamburg University of Technology, Harburger Schloßtraße 20, 21079 Hamburg, Germany

2. Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany

3. Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany

4. Department of Physics, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany

5. The Hamburg Center for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany

Abstract

Serial crystallography (SX) is a cutting-edge technique in structural biology, involving the systematic collection of X-ray diffraction data from numerous randomly oriented microcrystals. To extract comprehensive three-dimensional information about the studied system, SX utilises thousands of measured diffraction patterns. As such, SX takes advantages of the properties of modern X-ray sources, including Free Electron Lasers (FELs) and third and fourth generation synchrotrons, as well as contemporary high-repetition-rate detectors. Efficient analysis of the extensive datasets generated during SX experiments demands fast and effective algorithms. The FDIP library offers meticulously optimised functions tailored for preprocessing data obtained in SX experiments. This encompasses tasks such as background subtraction, identification and masking of parasitic streaks, elimination of unwanted powder diffraction (e.g., from ice or salt crystals), and pinpointing useful Bragg peaks in each diffraction pattern. The library is equipped with a user-friendly graphical interface for facile parameter adjustment tailored to specific datasets. Compatible with popular SX processing software like OnDA, Cheetah, CrystFEL, and Merge3D, the FDIP library enhances the capabilities of these tools for streamlined and precise serial crystallography analyses.

Funder

Helmholtz-Gemeinschaft

Helmholtz Association Impulse and Networking funds

Publisher

MDPI AG

Reference34 articles.

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