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@ARTICLE{Emondts:857839,
      author       = {Emondts, Meike and Schikowski, Daniel and Klankermayer,
                      Jürgen and Schleker, P. Philipp M.},
      title        = {{N}on-{P}airwise {I}nteractions in {P}arahydrogen
                      {E}xperiments: {N}uclear {E}xchange of {S}ingle {P}rotons
                      {E}nables {B}ulk {W}ater {H}yperpolarization},
      journal      = {ChemPhysChem},
      volume       = {19},
      number       = {20},
      issn         = {1439-4235},
      address      = {Weinheim},
      publisher    = {Wiley-VCH Verl.},
      reportid     = {FZJ-2018-06806},
      pages        = {2614 - 2620},
      year         = {2018},
      abstract     = {Hyperpolarization with parahydrogen (p‐H2) is a fast
                      developing field in NMR, which enables overcoming the
                      inherent low sensitivity of this important technique. The
                      hyperpolarization of solvents, particularly of water, offers
                      a wide range of applications for structural investigations
                      of macromolecules and biomedical imaging. Until lately, only
                      organic solvents could be polarized by means of parahydrogen
                      via coherent redistribution of polarization (SABRE
                      mechanism). In this study, we investigate in detail the
                      mechanism of the recently reported bulk water
                      hyperpolarization with a combination of theoretical and
                      experimental methods, finally showing a chemical exchange
                      pathway of single protons as basis for the enhancement. The
                      prerequisites for preserving hyperpolarization upon
                      separation of the two hydrogen atoms of p−H2 are
                      demonstrated by theoretical examinations of the boundary
                      conditions for the hyperpolarization experiments in
                      accordance with the OneH−PHIP theory. These findings
                      yielded the proposal of the novel NEPTUN mechanism (Nuclear
                      Exchange Polarization by Transposing Unattached Nuclei) as
                      the non‐hydrogenative equivalent to the established
                      OneH−PHIP and thus the missing link in parahydrogen
                      hyperpolarization theory.},
      cin          = {IEK-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30059190},
      UT           = {WOS:000448062900002},
      doi          = {10.1002/cphc.201800521},
      url          = {https://juser.fz-juelich.de/record/857839},
}