CrystalData {GeDS} | R Documentation |
Crystallographic Scattering Data
Description
This dataset contains crystallographic measurements obtained from a particle
accelerator experiment. The measurements correspond to the function F(Q)
at various Q
values, which are used to analyze the scattering properties
of an unknown crystalline material. The dataset is available in two versions
based on the precision of the measurements:
-
CrystalData10k
(lower precision); -
CrystalData300k
(higher precision);
The goal of the experiment is to estimate F(Q)
from noisy data using
a GeDS model, and subsequently compute its Fourier transform to gain some valuable
insights into the structure of the material.
Usage
data(CrystalData10k)
data(CrystalData300k)
Format
A data.frame
with 1721 observations and 2 variables:
Q
: The scattering vector, measured in inverse angstroms,\text{Å}^{-1}
;FQ
: The measured functionF(Q)
, given in arbitrary units (a.u.).
Source
Unpublished data from a controlled particle accelerator experiment.
Examples
## Not run:
# Load the dataset (choose 10k or 300k version)
data('CrystalData10k')
# Fit a GeDS/GeDSboost model and compare how well the intensity peaks are captured
Gmod <- NGeDS(F_Q ~ f(Q), data = CrystalData10k, phi = 0.999, q = 3)
# for CrystalData300k set int.knots_init = 1, phi = 0.999, q = 4, instead
Gmodboost <- NGeDSboost(F_Q ~ f(Q), data = CrystalData10k, phi = 0.9975, q = 4)
par(mfrow = c(1,2))
plot(Gmod, n = 2)
plot(Gmodboost, n = 2)
## End(Not run)