The Rising Sun Envelope Method: An Automatic and Accurate Peak Location Technique for XANES Measurements.

The lack of theoretical understanding of X-Ray Absorption Near Edge Structure (XANES) spectroscopy makes the development of analysis tools for its study a necessity. Here, an algorithm for judicious choice of local minima and maxima points of XANES spectrum (experimental or simulated) is proposed, without any loss of information on peaks location nor on peak strength. The method is named Rising Sun Envelope Method, and is based on successive regularizations of the spectral measurement that, according to parameter choices that are intrinsic to the measurements, keep peaks location and strength as invariants. This is the first method that finds peaks in XANES automatically, without depending on first derivative information. Nevertheless, a direct computation of Absorption-Edge is provided, overcoming the low quality and poor information given by inflection point computations based on the XANES second derivative: computations of inflection points from a higher quality cubic spline approximation are used instead. To illustrate its use, the algorithm is applied to XANES, Electron Energy Loss Spectroscopy (EELS), and Raman spectra.

[1]  P. Larkin.  Infrared and Raman Spectroscopy: Principles and Spectral Interpretation , 2011 .

[2]  M. Marcus,et al.  Determination of Mn valence states in mixed-valent manganates by XANES spectroscopy , 2012 .

[3]  S. Mukerjee,et al.  Structural and mechanistic basis for the high activity of Fe–N–C catalysts toward oxygen reduction , 2016 .

[4]  Lili Lin,et al.  A highly CO-tolerant atomically dispersed Pt catalyst for chemoselective hydrogenation , 2019, Nature Nanotechnology.

[5]  S. Mallat.  A wavelet tour of signal processing , 1998 .

[6]  A. Dvoretzky,et al.  Nonincrease Everywhere of the Brownian Motion Process , 1961 .

[7]  Guigang Zhang,et al.  Deep Learning , 2016, Int. J. Semantic Comput..

[8]  D. Koningsberger,et al.  X-ray absorption : principles, applications, techniques of EXAFS, SEXAFS and XANES , 1988 .

[9]  Chi Chen,et al.  High-throughput computational X-ray absorption spectroscopy , 2018, Scientific Data.

[10]  Steven A. Orszag,et al.  CBMS-NSF REGIONAL CONFERENCE SERIES IN APPLIED MATHEMATICS , 1978 .

[11]  Eric R. Ziegel,et al.  The Elements of Statistical Learning , 2003, Technometrics.

[12]  Anatoly I. Frenkel,et al.  Synchrotron Techniques for In Situ Catalytic Studies: Capabilities, Challenges, and Opportunities , 2012 .

[13]  Elias M. Stein,et al.  Princeton Lectures in Analysis , 2003 .

[14]  M. Newville.  Fundamentals of XAFS , 2014 .

[15]  Robert T. Downs,et al.  The power of databases: The RRUFF project , 2016 .

[16]  Itsuki Miyazato,et al.  Automatic oxidation threshold recognition of XAFS data using supervised machine learning , 2019, Molecular Systems Design & Engineering.

[17]  Daniel W. Davies,et al.  Machine learning for molecular and materials science , 2018, Nature.

[18]  Alexei Kuzmin,et al.  EXAFS and XANES analysis of oxides at the nanoscale , 2014, IUCrJ.

[19]  M. Marcus,et al.  Estimating the number of pure chemical components in a mixture by X-ray absorption spectroscopy. , 2014, Journal of synchrotron radiation.

[20]  Philip A. Ewels,et al.  A Complete Overhaul of the Electron Energy-Loss Spectroscopy and X-Ray Absorption Spectroscopy Database: eelsdb.eu , 2016, Microscopy and Microanalysis.

[21]  Grant Bunker,et al.  Introduction to XAFS: A Practical Guide to X-ray Absorption Fine Structure Spectroscopy , 2010 .

[22]  Yuzuru Tanaka,et al.  Materials informatics: a journey towards material design and synthesis. , 2016, Dalton transactions.

[23]  Yadong Li,et al.  Design of ultrathin Pt-Mo-Ni nanowire catalysts for ethanol electrooxidation , 2017, Science Advances.

[24]  Hanmei Tang,et al.  Automated generation and ensemble-learned matching of X-ray absorption spectra , 2017, npj Computational Materials.

[25]  D. Lu,et al.  Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles. , 2017, The journal of physical chemistry letters.

[26]  N. Shah,et al.  Structure of a nanophase iron oxide catalyst , 1993 .

[27]  A. Bianconi,et al.  X-ray absorption near edge structures (XANES) in simple and complex Mn compounds☆ , 1980 .

[28]  M Newville,et al.  ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT. , 2005, Journal of synchrotron radiation.