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@ARTICLE{Kierspel:593878,
      author       = {Kierspel, Thomas and Kadek, Alan and Barran, Perdita and
                      Bellina, Bruno and Bijedic, Adi and Brodmerkel, Maxim N. and
                      Commandeur, Jan and Caleman, Carl and Damjanovic, Tomislav
                      and Dawod, Ibrahim and De Santis, Emiliano and Lekkas,
                      Alexandros and Lorenzen, Kristina and Morillo, Luis López
                      and Mandl, Thomas and Marklund, Erik G. and Papanastasiou,
                      Dimitris and Ramakers, Lennart A. I. and Schweikhard, Lutz
                      and Simke, Florian and Sinelnikova, Anna and Smyrnakis,
                      Athanasios and Timneanu, Nicusor and Uetrecht, Charlotte},
      title        = {{C}oherent diffractive imaging of proteins and viral
                      capsids: simulating {MS} {SPIDOC}},
      journal      = {Analytical and bioanalytical chemistry},
      volume       = {415},
      number       = {18},
      issn         = {1618-2642},
      address      = {Heidelberg},
      publisher    = {Springer},
      reportid     = {PUBDB-2023-05544},
      pages        = {4209 - 4220},
      year         = {2023},
      note         = {This is an open access article. According to the licence we
                      have to provide the link to the licence and indicate if
                      changes were made.
                      http://creativecommons.org/licenses/by/4.0/, no changes},
      abstract     = {MS SPIDOC is a novel sample delivery system designed for
                      single (isolated) particle imaging at X-ray Free-Electron
                      Lasers that is adaptable towards most large-scale facility
                      beamlines. Biological samples can range from small proteins
                      to MDa particles. Following nano-electrospray ionization,
                      ionic samples can be m/z-filtered and structurally separated
                      before being oriented at the interaction zone. Here, we
                      present the simulation package developed alongside this
                      prototype. The first part describes how the front-to-end ion
                      trajectory simulations have been conducted. Highlighted is a
                      quadrant lens; a simple but efficient device that steers the
                      ion beam within the vicinity of the strong DC orientation
                      field in the interaction zone to ensure spatial overlap with
                      the X-rays. The second part focuses on protein orientation
                      and discusses its potential with respect to diffractive
                      imaging methods. Last, coherent diffractive imaging of
                      prototypical T = 1 and T = 3 norovirus capsids is shown. We
                      use realistic experimental parameters from the SPB/SFX
                      instrument at the European XFEL to demonstrate that low-
                      resolution diffractive imaging data (q < 0.3 nm$^{−1}$)
                      can be collected with only a few X-ray pulses. Such
                      low-resolution data are sufficient to distinguish between
                      both symmetries of the capsids, allowing to probe low
                      abundant species in a beam if MS SPIDOC is used as sample
                      delivery.},
      cin          = {CSSB-LIV/DESY-CU / CFEL-I},
      cid          = {$I:(DE-H253)CSSB-LIV_DESY-CU-20220525$ /
                      I:(DE-H253)CFEL-I-20161114},
      pnm          = {633 - Life Sciences – Building Blocks of Life: Structure
                      and Function (POF4-633) / MS SPIDOC - Mass Spectrometry for
                      Single Particle Imaging of Dipole Oriented protein Complexes
                      (801406) / 05K22PSA - Verbundprojekt 05K2022 - 2021-05988
                      SAXFELS: Kleinwinkel-Röntgen-Freie-Elektronenlaser-Streuung
                      (BMBF-05K22PSA)},
      pid          = {G:(DE-HGF)POF4-633 / G:(EU-Grant)801406 /
                      G:(DE-Ds200)BMBF-05K22PSA},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:37014373},
      UT           = {WOS:000963181300001},
      doi          = {10.1007/s00216-023-04658-y},
      url          = {https://bib-pubdb1.desy.de/record/593878},
}