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  • Zhuang, YulongMax Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany.;Ctr Free Electron Laser Sci, D-22761 Hamburg, Germany. (author)

Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging

  • Article/chapterEnglish2022

Publisher, publication year, extent ...

  • International Union of Crystallography (IUCr),2022
  • electronicrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:uu-475200
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-475200URI
  • https://doi.org/10.1107/S2052252521012707DOI

Supplementary language notes

  • Language:English
  • Summary in:English

Part of subdatabase

Classification

  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • One of the outstanding analytical problems in X-ray single-particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and the fact that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. Proposed here are two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA), provides a rough classification which is essentially parameter free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs), can generate 3D structures of the objects at any point in the structural landscape. Both these methods are implemented in combination with the noise-tolerant expand-maximizecompress (EMC) algorithm and its utility is demonstrated by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern. Both discrete structural classes and continuous deformations are recovered. These developments diverge from previous approaches of extracting reproducible subsets of patterns from a dataset and open up the possibility of moving beyond the study of homogeneous sample sets to addressing open questions on topics such as nanocrystal growth and dynamics, as well as phase transitions which have not been externally triggered.

Subject headings and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Awel, SalahDESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany. (author)
  • Barty, AntonDESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany. (author)
  • Bean, RichardEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Bielecki, JohanEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Bergemann, MartinEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Daurer, Benedikt J.Natl Univ Singapore, Ctr Bioimaging Sci, Singapore 117557, Singapore. (author)
  • Ekeberg, Tomas,1983-Uppsala universitet,Molekylär biofysik(Swepub:uu)tomek611 (author)
  • Estillore, Armando D.DESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany. (author)
  • Fangohr, HansMax Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany.;Ctr Free Electron Laser Sci, D-22761 Hamburg, Germany.;European XFEL, D-22869 Schenefeld, Germany.;Univ Southampton, Southampton SO17 1BJ, Hants, England. (author)
  • Giewekemeyer, KlausEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Hunter, Mark S.SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA. (author)
  • Karnevskiy, MikhailEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Kirian, Richard A.Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA. (author)
  • Kirkwood, HenryEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Kim, YoonheeEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Koliyadu, JayanathEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Lange, HolgerUniv Hamburg, Hamburg Ctr Ultrafast Imaging, D-22761 Hamburg, Germany.;Univ Hamburg, Inst Phys Chem, D-20146 Hamburg, Germany. (author)
  • Letrun, RomainEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Luebke, JannikDESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany.;Univ Hamburg, Hamburg Ctr Ultrafast Imaging, D-22761 Hamburg, Germany.;Univ Hamburg, Dept Phys, D-22761 Hamburg, Germany. (author)
  • Mall, AbhishekMax Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany.;Ctr Free Electron Laser Sci, D-22761 Hamburg, Germany. (author)
  • Michelat, ThomasEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Morgan, Andrew J.Univ Melbourne, Dept Phys, Melbourne, Vic 3010, Australia. (author)
  • Roth, NilsDESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany.;Univ Hamburg, Dept Phys, D-22761 Hamburg, Germany. (author)
  • Samanta, Amit K.DESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany. (author)
  • Sato, TokushiEuropean XFEL, D-22869 Schenefeld, Germany. (author)
  • Shen, ZhouNatl Univ Singapore, Ctr Bioimaging Sci, Singapore 117557, Singapore. (author)
  • Sikorski, MarcinDESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany. (author)
  • Schulz, FlorianUniv Hamburg, Hamburg Ctr Ultrafast Imaging, D-22761 Hamburg, Germany.;Univ Hamburg, Inst Nanostruct & Solid State Phys, Luruper Chaussee 149, D-22761 Hamburg, Germany. (author)
  • Spence, John C. H.Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA. (author)
  • Vagovic, PatrikDESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany.;European XFEL, D-22869 Schenefeld, Germany. (author)
  • Wollweber, TammeMax Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany.;Ctr Free Electron Laser Sci, D-22761 Hamburg, Germany.;Univ Hamburg, Hamburg Ctr Ultrafast Imaging, D-22761 Hamburg, Germany. (author)
  • Worbs, LenaDESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany.;Univ Hamburg, Dept Phys, D-22761 Hamburg, Germany. (author)
  • Xavier, P. LourduMax Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany.;DESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany.;Univ Hamburg, Hamburg Ctr Ultrafast Imaging, D-22761 Hamburg, Germany. (author)
  • Yefanov, OleksandrDESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany. (author)
  • Maia, FilipeUppsala universitet,Molekylär biofysik,Lawrence Berkeley Natl Lab, NERSC, Berkeley, CA 94720 USA.(Swepub:uu)fimai103 (author)
  • Horke, Daniel A.DESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany.;Univ Hamburg, Hamburg Ctr Ultrafast Imaging, D-22761 Hamburg, Germany.;Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands. (author)
  • Küpper, JochenDESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany.;Univ Hamburg, Hamburg Ctr Ultrafast Imaging, D-22761 Hamburg, Germany.;Univ Hamburg, Dept Phys, D-22761 Hamburg, Germany.;Univ Hamburg, Dept Chem, D-20146 Hamburg, Germany. (author)
  • Loh, N. DuaneNatl Univ Singapore, Ctr Bioimaging Sci, Singapore 117557, Singapore.;Natl Univ Singapore, Dept Phys, Singapore 117551, Singapore. (author)
  • Mancuso, Adrian P.European XFEL, D-22869 Schenefeld, Germany.;La Trobe Univ, La Trobe Inst Mol Sci, Dept Chem & Phys, Melbourne, Vic 3086, Australia. (author)
  • Chapman, Henry N.DESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany.;Univ Hamburg, Hamburg Ctr Ultrafast Imaging, D-22761 Hamburg, Germany.;Univ Hamburg, Dept Phys, D-22761 Hamburg, Germany. (author)
  • Ayyer, KartikMax Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany.;Ctr Free Electron Laser Sci, D-22761 Hamburg, Germany.;Univ Hamburg, Hamburg Ctr Ultrafast Imaging, D-22761 Hamburg, Germany. (author)
  • Max Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany.;Ctr Free Electron Laser Sci, D-22761 Hamburg, Germany.DESY, Ctr Free Electron Laser Sci CFEL, D-22607 Hamburg, Germany. (creator_code:org_t)

Related titles

  • In:IUCrJ: International Union of Crystallography (IUCr)9, s. 204-2142052-2525

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