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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

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Volume 232, Issue 4 (Apr 2017)

Issues

On the autocorrelation method of external parameter depending data-sets

Lars Robben
  • Corresponding author
  • Institute for Inorganic Chemistry and Crystallography, University of Bremen, FB2, Leobener Str., NW2, 28359 Bremen, Germany; and MAPEX Center for Materials and Processes, Bibliotheksstraße 1, 28359 Bremen, Germany
  • Email:
Published Online: 2016-12-17 | DOI: https://doi.org/10.1515/zkri-2016-2000

Abstract

The autocorrelation method, proposed at first by [E. K. K. H. Salje, M. I. A. Carpenter, T. H. Malcherek, T. Boffa Ballaran, Eur. J. Min. 2000, 12, 503.] for the evaluation of FTIR data, is an efficient method the evaluation of data depending on external parameters like temperature, pressure, chemical composition etc. In this study a new single parameter value λ′(ω′) is proposed which is computational more efficient with a higher reproducibility than the Δcorr parameter proposed earlier. The method is additionally transferred from Fourier transform infrared (FTIR) spectroscopy to X-ray diffraction data. It is shown that the autocorrelation method has some beneficial properties compared to the often used Pearson’s r-value.

Keywords: autocorrelation; spectroscopy; X-ray powder diffraction

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About the article

Received: 2016-09-01

Accepted: 2016-11-09

Published Online: 2016-12-17

Published in Print: 2017-04-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2016-2000. Export Citation

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