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  Automated identification and classification of single particle serial femtosecond X-ray diffraction data

Andreasson, J., Martin, A. V., Liang, M., Timneanu, N., Aquila, A., Wang, F., et al. (2014). Automated identification and classification of single particle serial femtosecond X-ray diffraction data. Optics Express, 22(3), 2497-2510. doi:10.1364/OE.22.002497.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-8F7E-F Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-8F7F-D
Genre: Journal Article

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 Creators:
Andreasson, Jakob, Author
Martin, Andrew V., Author
Liang, Meng, Author
Timneanu, Nicusor, Author
Aquila, Andrew, Author
Wang, Fenglin, Author
Iwan, Bianca, Author
Svenda, Martin, Author
Ekeberg, Tomas, Author
Hantke, Max, Author
Bielecki, Johan, Author
Rolles, Daniel1, Author              
Rudenko, Artem, Author
Foucar, Lutz1, Author              
Hartmann, Robert, Author
Erk, Benjamin1, Author              
Rudek, Benedikt1, Author              
Chapman, Henry N., Author
Hajdu, Janos, Author
Barty, Anton, Author
Affiliations:
1Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, Jahnstrasse 29, 69120 Heidelberg, DE, ou_1497700              

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 Abstract: The first hard X-ray laser, the Linac Coherent Light Source (LCLS), produces 120 shots per second. Particles injected into the X-ray beam are hit randomly and in unknown orientations by the extremely intense X-ray pulses, where the femtosecond-duration X-ray pulses diffract from the sample before the particle structure is significantly changed even though the sample is ultimately destroyed by the deposited X-ray energy. Single particle X-ray diffraction experiments generate data at the FEL repetition rate, resulting in more than 400,000 detector readouts in an hour, the data stream during an experiment contains blank frames mixed with hits on single particles, clusters and contaminants. The diffraction signal is generally weak and it is superimposed on a low but continually fluctuating background signal, originating from photon noise in the beam line and electronic noise from the detector. Meanwhile, explosion of the sample creates fragments with a characteristic signature. Here, we describe methods based on rapid image analysis combined with ion Time-of-Flight (ToF) spectroscopy of the fragments to achieve an efficient, automated and unsupervised sorting of diffraction data. The studies described here form a basis for the development of real-time frame rejection methods, e.g. for the European XFEL, which is expected to produce 100 million pulses per hour.

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Language(s): eng - English
 Dates: 2013-11-112014-01-072014-02-10
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: Other: 7980
DOI: 10.1364/OE.22.002497
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Title: Optics Express
Source Genre: Journal
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Publ. Info: Washington, DC : Optical Society of America
Pages: - Volume / Issue: 22 (3) Sequence Number: - Start / End Page: 2497 - 2510 Identifier: ISSN: 1094-4087
CoNE: https://pure.mpg.de/cone/journals/resource/954925609918