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Using Statistics to Analyze and Compare X-Ray Diffraction Patterns

Undergraduate #68
Discipline: Mathematics and Statistics
Subcategory: Mathematics and Statistics

Matthew Gallatin - North Carolina Central University
Co-Author(s): Dr. Weems, North Carolina Central University Dr. Reich and Dr. Jones, North Carolina State University



The goal of this research is to analyze X-Ray diffraction (XRD) data and quantify similarities between distributions of diffraction intensity patterns. Twenty-five data sets (or scans), consisting of XRD angles and intensities, were collected at two different temperatures, for a total of 50 scans. Each scan contains over 197 observations. R software was used to replicate the data, and the intensity measurements were compared using several well-known metrics. The metrics can then be stored in a table for further study. This preliminary analysis will aid in the development of faster methods to compare XRD data sets that better detect changes in structural data characterizations, such as peak behavior. This would involve the use of newer metrics and requires further study to compare how they respond.

Funder Acknowledgement(s): NFS-1238547

Faculty Advisor: Dr. Kimberly Weems, ksweems@nccu.edu

Role: Write R programming code to analyze the X-Ray Diffraction Patterns in the data.

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This material is based upon work supported by the National Science Foundation (NSF) under Grant No. DUE-1930047. Any opinions, findings, interpretations, conclusions or recommendations expressed in this material are those of its authors and do not represent the views of the AAAS Board of Directors, the Council of AAAS, AAAS’ membership or the National Science Foundation.

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