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@ARTICLE{Wellenreuther:87625,
      author       = {Wellenreuther, G. and Parthasarathy, V. and Meyer-Klaucke,
                      W. and DESY},
      title        = {{T}owards a black-box for biological {EXAFS} data analysis.
                      {II}. {A}utomatic {B}io{XAS} {R}efinement and {A}nalysis
                      ({ABRA})},
      journal      = {Journal of synchrotron radiation},
      volume       = {17},
      issn         = {0909-0495},
      address      = {Chester},
      publisher    = {IUCr},
      reportid     = {PHPPUBDB-10568},
      pages        = {25-35},
      year         = {2010},
      abstract     = {In biological systems, X-ray absorption spectroscopy (XAS)
                      can determine structural details of metal binding sites with
                      high resolution. Here a method enabling an automated
                      analysis of the corresponding EXAFS data is presented,
                      utilizing in addition to least-squares refinement the prior
                      knowledge about structural details and important fit
                      parameters. A metal binding motif is characterized by the
                      type of donor atoms and their bond lengths. These fit
                      results are compared by bond valance sum analysis and target
                      distances with established structures of metal binding
                      sites. Other parameters such as the Debye-Waller factor and
                      shift of the Fermi energy provide further insights into the
                      quality of a fit. The introduction of mathematical criteria,
                      their combination and calibration allows an automated
                      analysis of XAS data as demonstrated for a number of
                      examples. This presents a starting point for future
                      applications to all kinds of systems studied by XAS and
                      allows the algorithm to be transferred to data analysis in
                      other fields.},
      keywords     = {Algorithms / Binding Sites / Biopolymers: chemistry /
                      Metalloproteins: chemistry / Metals: chemistry / Protein
                      Binding / X-Ray Absorption Spectroscopy: methods /
                      Biopolymers (NLM Chemicals) / Metalloproteins (NLM
                      Chemicals) / Metals (NLM Chemicals)},
      cin          = {HASYLAB / EMBL},
      ddc          = {540},
      cid          = {$I:(DE-H253)HASYLAB_-2012_-20130307$ /
                      $I:(DE-H253)EMBL_-2012_-20130307$},
      pnm          = {FS In-house research / theory (POF1-550)},
      pid          = {G:(DE-H253)POF1-(In-house)-20130405},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:20029108},
      UT           = {WOS:000272990700003},
      doi          = {10.1107/S0909049509040576},
      url          = {https://bib-pubdb1.desy.de/record/87625},
}