powdR is an open source implementation of the full
pattern summation approach to quantitative mineralogy from X-ray powder
diffraction data (Chipera and Bish 2002, 2013;
Eberl 2003; Omotoso et al. 2006), written in the
programming language. It seeks to make quantitative phase analysis from
XRPD data a faster and more user-friendly procedure.
This short tutorial explains the installation and basic use of
powdR, which requires a prior installation of R. A more
detailed tutorial of the package is provided in the pacakge Vignettes,
and video tutorials of the
powdR web application can be
found on the powdR YouTube
The stable version of
powdR is on CRAN:
Alternatively, the development version can be downloaded from GitHub
#Install devtools if you don't already have it on your machine install.packages("devtools") devtools::install_github('benmbutler/powdR')
library(powdR) #> powdR: Full Pattern Summation of X-Ray Powder Diffraction Data #Load some soils to quantify data(soils) #Load a powdRlib reference library of pure patterns data(minerals) #Quantify a sample q <- fps(lib = minerals, smpl = soils$sandstone, refs = minerals$phases$phase_id, std = "QUA.1") #> #> -Aligning sample to the internal standard #> -Interpolating library to same 2theta scale as aligned sample #> -Optimising... #> -Removing negative coefficients and reoptimising... #> -Computing phase concentrations #> -Internal standard concentration unknown. Assuming phases sum to 100 % #> ***Full pattern summation complete*** #Inspect the phase concentrations (summarised by name) q$phases_grouped #> phase_name phase_percent #> 1 Quartz 53.6918 #> 2 K-feldspar 1.3184 #> 3 Plagioclase 1.1637 #> 4 Illite 1.3515 #> 5 Kaolinite 1.3697 #> 6 Organic-Matter 41.1049 #Inspect the quantification plot(q, wavelength = "Cu")
plot(q, wavelength = "Cu", interactive = TRUE) provides an
interactive plot for better inspection of the fit.
powdR via the Shiny web application, use
run_powdR(). This loads the application in your default web
browser. The application has eight tabs:
powdRlibreference library from two .csv files: one for the XRPD measurements, and the other for the ID, name and reference intensity ratio of each pattern.
powdRlibreference library .
powdRafpsobjects to be edited via addition or removal of reference patterns to the fitting process.