QUIDDIT - QUantification of infrared active Defects in Diamond and Inferred Temperatures

L. Speich*, S. C. Kohn

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

Abstract

QUIDDIT is a free Python software-package designed to process Fourier Transform Infrared (FTIR) spectra of diamonds automatically and efficiently. Core capabilities include baseline correction, determination of nitrogen concentration, nitrogen aggregation state and model temperature and fitting of both the 3107 cm-1 and platelet (B’) peaks. These capabilities have allowed the authors to study platelet defects and their relationship to nitrogen aggregation in previous studies. Data visualisation, vital to interpreting and evaluating results, is another key component of the software. QUIDDIT can be applied to single spectra as well as linescan and 2-dimensional map data. Recently, additional features such as manual platelet peak and nitrogen fitting, custom batch peak fitting and two-stage aggregation modelling were made available. QUIDDIT has been used successfully for natural diamonds containing aggregated forms of nitrogen in the past and has since been adapted for the study of diamonds containing C-centres as well.

Original languageEnglish
Article number104558
JournalComputers and Geosciences
Volume144
DOIs
Publication statusPublished - Nov 2020

Keywords

  • Diamond
  • FTIR
  • Spectral deconvolution

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