Literature DB >> 20029122

Blueprint XAS: a Matlab-based toolbox for the fitting and analysis of XAS spectra.

Mario Ulises Delgado-Jaime1, Craig Philip Mewis, Pierre Kennepohl.   

Abstract

Blueprint XAS is a new Matlab-based program developed to fit and analyse X-ray absorption spectroscopy (XAS) data, most specifically in the near-edge region of the spectrum. The program is based on a methodology that introduces a novel background model into the complete fit model and that is capable of generating any number of independent fits with minimal introduction of user bias [Delgado-Jaime & Kennepohl (2010), J. Synchrotron Rad. 17, 119-128]. The functions and settings on the five panels of its graphical user interface are designed to suit the needs of near-edge XAS data analyzers. A batch function allows for the setting of multiple jobs to be run with Matlab in the background. A unique statistics panel allows the user to analyse a family of independent fits, to evaluate fit models and to draw statistically supported conclusions. The version introduced here (v0.2) is currently a toolbox for Matlab. Future stand-alone versions of the program will also incorporate several other new features to create a full package of tools for XAS data processing.

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Year:  2009        PMID: 20029122     DOI: 10.1107/S0909049509046561

Source DB:  PubMed          Journal:  J Synchrotron Radiat        ISSN: 0909-0495            Impact factor:   2.616


  19 in total

1.  Identification of a single light atom within a multinuclear metal cluster using valence-to-core X-ray emission spectroscopy.

Authors:  Mario Ulises Delgado-Jaime; Benjamin R Dible; Karen P Chiang; William W Brennessel; Uwe Bergmann; Patrick L Holland; Serena DeBeer
Journal:  Inorg Chem       Date:  2011-09-28       Impact factor: 5.165

2.  Development and exploration of a new methodology for the fitting and analysis of XAS data.

Authors:  Mario Ulises Delgado-Jaime; Pierre Kennepohl
Journal:  J Synchrotron Radiat       Date:  2009-12-09       Impact factor: 2.616

3.  Probing Cu(I) in homogeneous catalysis using high-energy-resolution fluorescence-detected X-ray absorption spectroscopy.

Authors:  Richard C Walroth; Jacob W H Uebler; Kyle M Lancaster
Journal:  Chem Commun (Camb)       Date:  2015-06-18       Impact factor: 6.222

4.  High-Energy-Resolution Fluorescence-Detected X-ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase.

Authors:  Rebeca G Castillo; Rahul Banerjee; Caleb J Allpress; Gregory T Rohde; Eckhard Bill; Lawrence Que; John D Lipscomb; Serena DeBeer
Journal:  J Am Chem Soc       Date:  2017-12-01       Impact factor: 15.419

5.  Kβ Valence to Core X-ray Emission Studies of Cu(I) Binding Proteins with Mixed Methionine - Histidine Coordination. Relevance to the Reactivity of the M- and H-sites of Peptidylglycine Monooxygenase.

Authors:  Vlad Martin-Diaconescu; Kelly N Chacón; Mario Ulises Delgado-Jaime; Dimosthenis Sokaras; Tsu-Chien Weng; Serena DeBeer; Ninian J Blackburn
Journal:  Inorg Chem       Date:  2016-03-11       Impact factor: 5.165

6.  Experimentally quantifying small-molecule bond activation using valence-to-core X-ray emission spectroscopy.

Authors:  Christopher J Pollock; Katarzyna Grubel; Patrick L Holland; Serena DeBeer
Journal:  J Am Chem Soc       Date:  2013-07-30       Impact factor: 15.419

7.  The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy.

Authors:  Vera Krewald; Benedikt Lassalle-Kaiser; Thaddeus T Boron; Christopher J Pollock; Jan Kern; Martha A Beckwith; Vittal K Yachandra; Vincent L Pecoraro; Junko Yano; Frank Neese; Serena DeBeer
Journal:  Inorg Chem       Date:  2013-10-25       Impact factor: 5.165

8.  Experimental and computational X-ray emission spectroscopy as a direct probe of protonation states in oxo-bridged Mn(IV) dimers relevant to redox-active metalloproteins.

Authors:  Benedikt Lassalle-Kaiser; Thaddeus T Boron; Vera Krewald; Jan Kern; Martha A Beckwith; Mario U Delgado-Jaime; Henning Schroeder; Roberto Alonso-Mori; Dennis Nordlund; Tsu-Chien Weng; Dimosthenis Sokaras; Frank Neese; Uwe Bergmann; Vittal K Yachandra; Serena DeBeer; Vincent L Pecoraro; Junko Yano
Journal:  Inorg Chem       Date:  2013-10-25       Impact factor: 5.165

9.  Vanadyl as a Stable Structural Mimic of Reactive Ferryl Intermediates in Mononuclear Nonheme-Iron Enzymes.

Authors:  Ryan J Martinie; Christopher J Pollock; Megan L Matthews; J Martin Bollinger; Carsten Krebs; Alexey Silakov
Journal:  Inorg Chem       Date:  2017-09-29       Impact factor: 5.165

10.  Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase.

Authors:  Ragnar Bjornsson; Mario U Delgado-Jaime; Frederico A Lima; Daniel Sippel; Julia Schlesier; Thomas Weyhermüller; Oliver Einsle; Frank Neese; Serena DeBeer
Journal:  Z Anorg Allg Chem       Date:  2014-11-27       Impact factor: 1.492

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