GeDS (version 0.3.1)

CrystalData: 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 compute its Fourier transform, which provides valuable insights into the structure of the material.

Usage

data(CrystalData10k)
data(CrystalData300k)

Format

A data.frame with 1721 observations and 2 variables:

• Q (\(\text{Å}^{-1}\)): The scattering vector, measured in inverse angstroms (\(\text{Å}^{-1}\)).

• FQ (a.u.): The measured function \(F(Q)\), given in arbitrary units (a.u.).

Examples

if (FALSE) {
# 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) 
}