Description Usage Arguments Value Author(s) References See Also Examples
Calculates Taut String and Weighted Smoothing Spline approximations of a diffractogram and identifies the baseline and peak intervals
1 | baselinefit(data,tau=2.5,gam=1, scl.factor=1.2, maxwdth=5)
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data |
A diffractogram given as a matrix, where the first column gives the angles of diffraction in degrees 2θ and the second column gives the corresponding photon counts. Angles of diffraction are taken to be equidistant. |
tau |
Value of Parameter tau used in the residual criterion. |
gam |
Factor which is used in the separation between peaks and baseline. |
scl.factor |
Factor which is used in the heteroscedastic residual criterion. |
maxwdth |
Maximum width of the peaks. By default set to 5 degrees. |
Returns a list with components
pmg |
Output (list) of the taut string procedure |
spl |
Output (list) of the weighted smoothing spline procedure |
baseline |
Output (list) of the baseline fit procedure |
npks |
Number of peaks. |
indlsep |
Left indices of the peak intervals. |
indrsep |
Right indices of the peak intervals. |
indextr |
Indices of the extreme values. |
bs |
Output of the weighted smoothing spline precedure for the data with removed peaks. Contains the baseline for non-peak intervals |
pks |
A vector which contains the data for the peak intervals and zero otherwise. |
exb |
Output (list) of the routine |
x |
x values of the data. |
y |
y values of the data. |
M. Meise and P.L. Davies
P.L. Davies, U. Gather, M. Meise, D. Mergel, T. Mildenberger (2008): "Residual based localization and quantification of peaks in x-ray diffractograms", Annals of Applied Statistics, Vol. 2, No. 3, 861-886.. http://www.statistik.tu-dortmund.de/fileadmin/user_upload/Lehrstuehle/MSind/Publikationen/2008/2008_-_Davies_Gather_Meise_Mergel_Mildenberger_-_Residual_based_localization_and_quantification_of_peaks_in_x-ray_diffractograms.pdf
1 2 3 4 5 6 7 8 9 | ## baseline fit and peak interval identification for a small segment of the indiumoxide data
## baseline plotted in red and data plotted in peak intervals in blue
data(indiumoxide)
indox<-indiumoxide[1901:2400,]
plot(indox,xlab="",ylab="")
base<-baselinefit(indox)
lines(indox[,1],base$baseline$basisl,col="red")
points(indox[base$indextr,],col="blue")
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