TY - JOUR
T1 - QUIDDIT - QUantification of infrared active Defects in Diamond and Inferred Temperatures
AU - Speich, L.
AU - Kohn, S. C.
PY - 2020/11
Y1 - 2020/11
N2 - 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.
AB - 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.
KW - Diamond
KW - FTIR
KW - Spectral deconvolution
UR - http://www.scopus.com/inward/record.url?scp=85090213695&partnerID=8YFLogxK
U2 - 10.1016/j.cageo.2020.104558
DO - 10.1016/j.cageo.2020.104558
M3 - Article (Academic Journal)
AN - SCOPUS:85090213695
SN - 0098-3004
VL - 144
JO - Computers and Geosciences
JF - Computers and Geosciences
M1 - 104558
ER -