% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Chia:639637,
      author       = {Chia, Ervin S. H. and Berberich, Tim B. and Sobolev, Egor
                      and Koliyadu, Jayanath C. P. and Adams, Patrick and André,
                      Tomas and Antonia, Fabio Dall and Cardoch, Sebastian and De
                      Santis, Emiliano and Formosa, Andrew and Hammarstroem,
                      Bjoern and Hassett, Michael P. and Kim, Seonmyeong and
                      Kloos, Marco and Letrun, Romain and Malka, Janusz and
                      Monrroy Vilan e Melo, Diogo Filipe and Paporakis, Stefan and
                      Sato, Tokushi and Schmidt, Philipp and Turkot, Oleksii and
                      Vakili, Mohammad and Valerio, Joana and Yenupuri, Tej Varma
                      and You, Tong and de Wijn, Raphaël and Park, Gun-Sik and
                      Abbey, Brian and Darmanin, Connie and Bajt, Saša and
                      Chapman, Henry N. and Bielecki, Johan and Maia, Filipe R. N.
                      C. and Timneanu, Nicusor and Caleman, Carl and Martin,
                      Andrew V. and Kurta, Ruslan P. and Sellberg, Jonas A. and
                      Loh, Ne-te Duane},
      title        = {{C}oarse-{G}raining and {C}lassifying {M}assive
                      {H}igh-{T}hroughput {XFEL} {D}atasets of {C}rystallization
                      in {S}upercooled {W}ater},
      journal      = {Crystals},
      volume       = {15},
      number       = {8},
      issn         = {2073-4352},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {PUBDB-2025-04594},
      pages        = {734},
      year         = {2025},
      abstract     = {Ice crystallization in supercooled water is a complex
                      phenomenon with far-reaching implications across scientific
                      disciplines, including cloud formation physics and
                      cryopreservation. Experimentally studying such complexity
                      can be a highly data-driven and data-hungry endeavor because
                      of the need to record rare events that cannot be triggered
                      on demand. Here, we describe such an experiment comprising
                      561 million images of X-ray free-electron laser (XFEL)
                      diffraction patterns (2.3 PB raw data) spanning the
                      disorder-to-order transition in micrometer-sized supercooled
                      water droplets. To effectively analyze these patterns, we
                      propose a data reduction (i.e., coarse-graining) and
                      dimensionality reduction (i.e., principal component
                      analysis) strategy. We show that a simple set of criteria on
                      this reduced dataset can efficiently classify these patterns
                      in the absence of reference diffraction signatures, which we
                      validated using more precise but computationally expensive
                      unsupervised machine learning techniques. For hit-finding,
                      our strategy attained $98\%$ agreement with our
                      cross-validation. We speculate that these strategies may be
                      generalized to other types of large high-dimensional
                      datasets generated at high-throughput XFEL facilities.},
      cin          = {CFEL-I / FS-ML / $XFEL_DO_DD_DA$ / $XFEL_E1_SPB/SFX$ /
                      $XFEL_E2_SEC$ / $XFEL_E2_THE$},
      ddc          = {540},
      cid          = {I:(DE-H253)CFEL-I-20161114 / I:(DE-H253)FS-ML-20120731 /
                      $I:(DE-H253)XFEL_DO_DD_DA-20210408$ /
                      $I:(DE-H253)XFEL_E1_SPB_SFX-20210408$ /
                      $I:(DE-H253)XFEL_E2_SEC-20210408$ /
                      $I:(DE-H253)XFEL_E2_THE-20210408$},
      pnm          = {633 - Life Sciences – Building Blocks of Life: Structure
                      and Function (POF4-633) / AIM, DFG project
                      G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of
                      Matter (390715994)},
      pid          = {G:(DE-HGF)POF4-633 / G:(GEPRIS)390715994},
      experiment   = {EXP:(DE-H253)XFEL-SPB-20150101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.3390/cryst15080734},
      url          = {https://bib-pubdb1.desy.de/record/639637},
}