Unsupervised classification of single-particle X-ray diffraction snapshots by 
spectral clustering

Yoon, Chun Hong; Schwander, Peter; Abergel, Chantal; Andersson, Inger; Andreasson, Jakob; Aquila, Andrew; Bajt, Saša; Barthelmess, Miriam; Barty, Anton; Bogan, Michael J.; Bostedt, Christoph; Bozek, John; Chapman, Henry N.; Claverie, Jean-Michel; Coppola, Nicola; DePonte, Daniel P.; Ekeberg,, Tomas; Epp, Sascha W.; Erk, Benjamin; Fleckenstein, Holger; Foucar, Lutz; Graafsma, Heinz; Gumprecht, Lars; Hajdu, Janos; Hampton, Christina Y.; Hartmann, Andreas; Hartmann, Elisabeth; Hartmann, Robert; Hauser, Gunter; Hirsemann, Helmut; Holl, Peter; Kassemeyer, Stephan; Kimmel, Nils; Kiskinova, Maya; Liang, Mengning; Loh, Ne-Te Duane; Lomb, Lukas; Maia, Filipe R. N. C.; Martin, Andrew V.; Nass, Karol; Pedersoli, Emanuele; Reich, Christian; Rolles, Daniel; Rudek, Benedikt; Rudenko, Artem; Schlichting, Ilme; Schulz, Joachim; Seibert, M. Marvin; Seltzer, Virginie; Shoeman, Robert L.; Sierra, Raymond G.; Soltau, Heike; Starodub, Dmitri; Steinbrener, Jan; Stier, Gunter; Strüder, Lothar; Svenda, Martin; Ullrich, Joachim; Weidenspointner, Georg; White, Thomas A.; Wunderer, Cornelia B.; Ourmazd, Abbas

doi:10.1364/OE.19.016542

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Unsupervised classification of single-particle X-ray diffraction snapshots by spectral clustering

MPS-Authors

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Erk, Benjamin
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons92933

Foucar, Lutz
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons117815

Hartmann, Elisabeth
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons93693

Kassemeyer, Stephan
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons94117

Lomb, Lukas
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons117928

Nass, Karol
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons117794

Rolles, Daniel
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons95029

Rudek, Benedikt
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons95189

Schlichting, Ilme
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons95345

Shoeman, Robert L.
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons117908

Steinbrener, Jan
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons117899

Stier, Gunter
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

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http://www.opticsinfobase.org/oe/viewmedia.cfm?uri=oe-19-17-16542&seq=0
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http://dx.doi.org/10.1364/OE.19.016542
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Citation

Yoon, C. H., Schwander, P., Abergel, C., Andersson, I., Andreasson, J., Aquila, A., et al. (2011). Unsupervised classification of single-particle X-ray diffraction snapshots by spectral clustering. Optics Express, 19(17), 16542-16549. doi:10.1364/OE.19.016542.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-20D5-3

Abstract

Single−particle experiments using X−ray Free Electron Lasers produce more than 105 snapshots per hour, consisting of an admixture of blank shots (no particle intercepted), and exposures of one or more particles. Experimental data sets also often contain unintentional contamination with different species. We present an unsupervised method able to sort experimental snapshots without recourse to templates, specific noise models, or user−directed learning. The results show 90% agreement with manual classification