Book ChapterDOI
X-ray absorption spectroscopy: a tool to investigate the local structure of metal-based anticancer compounds in vivo.
Alfred A. Hummer,Annette Rompel +1 more
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X-ray absorption spectroscopy (XAS) has been extensively applied in inorganic medicinal chemistry as mentioned in this paper for the characterization of metal-based compounds in vivo in native tissue samples.Abstract:
This review gives a brief description of the theory and application of X-ray absorption spectroscopy (XAS) comprising both X-ray absorption near-edge structure and extended X-ray absorption fine structure, especially focusing onto the use in inorganic medicinal chemistry. The advantages and limitations of the methods are described and showcased through examples from studies on anticancer metal compounds. The strength of XAS and its relevance for the structural chemical characterization of metal-based compounds in vivo in native tissue samples is exemplified. The common data reduction and analysis strategies are presented and recent advances in the field and perspectives for the near future are given.read more
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Journal ArticleDOI
CheckMyMetal: a macromolecular metal-binding validation tool.
Heping Zheng,David R. Cooper,Przemyslaw J. Porebski,Ivan G. Shabalin,Katarzyna B. Handing,Wladek Minor +5 more
TL;DR: The metal-site validation tool CheckMyMetal is described, with examples to follow.
Journal ArticleDOI
Determination of the electronic and structural configuration of coordination compounds by synchrotron-radiation techniques
Claudio Garino,Elisa Borfecchia,Roberto Gobetto,Jeroen A. van Bokhoven,Jeroen A. van Bokhoven,Carlo Lamberti +5 more
TL;DR: In this article, the potential of synchrotron radiation techniques to understand the structural and electronic properties of coordination compounds is discussed, including the contribution arising from more specialized techniques that have become more widely used in the last years, such as the total scattering approach in the XRPD data analysis and X-ray emission spectroscopy.
Journal ArticleDOI
Advances in element speciation analysis of biomedical samples using synchrotron-based techniques
Francesco Porcaro,Francesco Porcaro,Stéphane Roudeau,Stéphane Roudeau,Asuncion Carmona,Asuncion Carmona,Richard Ortega,Richard Ortega +7 more
TL;DR: An overview of the basic principles of X-ray absorption spectroscopy and its application to element speciation in biomedical research is given in this article, followed by a discussion of both its limitations, such as beam damage or detection limits, and practical advices to improve experiments.
Journal ArticleDOI
Subcellular Localization of Copper-Cellular Bioimaging with Focus on Neurological Disorders.
TL;DR: This review summarizes state-of-the-art techniques in the field of bioimaging with particular focus on potential applications for the elucidation of copper-related diseases.
Journal ArticleDOI
Nucleobase carbonyl groups are poor Mg2+ inner-sphere binders but excellent monovalent ion binders-a critical PDB survey.
TL;DR: Evidence derived from X-ray structures that nucleobases are poor inner-sphere binder for Mg2+ but good binders for monovalent ions is provided and an extended set of guidelines designed to help in the assignment and validation of ions directly contacting nucleobase and ribose atoms are proposed.
References
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Journal ArticleDOI
ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT.
Bruce Ravel,Matthew Newville +1 more
TL;DR: A software package for the analysis of X-ray absorption spectroscopy (XAS) data is presented, based on the IFEFFIT library of numerical and XAS algorithms and is written in the Perl programming language using the Perl/Tk graphics toolkit.
Journal ArticleDOI
Theoretical approaches to x-ray absorption fine structure
John J. Rehr,R. C. Albers +1 more
TL;DR: In this paper, the authors focus on extended x-ray absorption fine structure (EXAFS) well above an X-ray edge, and, to a lesser extent, on xray absorption near-edge structure (XANES) closer to an edge.
Book
Factor Analysis in Chemistry
TL;DR: This book discusses Mathematical Formulation of Target Factor Analysis and its Applications, including Nuclear Magnetic Resonance, Chromatography, and Multimode Factor Analysis.
Journal Article
X-ray absorption : principles, applications, techniques of EXAFS, SEXAFS, and XANES
TL;DR: Theory of X-ray Absorption Spectroscopy (EXAFS) is described in this paper, where the authors present an experimental setup of EXAFS with Synchrotron Radiation.
Journal ArticleDOI
Electronegativity values from thermochemical data
TL;DR: In this paper, the electronegativities of sixtynine elements have been calculated from the most recent thermochemical data, and the mean deviation of the calculated electronegativity difference, 0·208 √ †, from the difference of the average electrone-gativities is 0·046 units.