makeSimulatedData: Create a simulated NMR spectral data

In speaq: Tools for Nuclear Magnetic Resonance (NMR) Spectra Alignment, Peak Based Processing, Quantitative Analysis and Visualizations

Create a simulated NMR spectral data

Description

Generate an NMR spectral data for testing.

Usage

makeSimulatedData()

Details

We generate a NMR spectral data sets that contains two group A and group B. One at around 300 has a single tip and the other at around 600 has double tips that intentionally contains biological variation. First, a single spectrum is created based on statistic information (mean, standard deviation of intensity) achieved from real NMR spectra. Then, we randomly shift the spectrum to maximum 50 data points and add some biological and technical variations to each point intensity to the spectrum to create a new spectrum. The collection of spectra from each group is the final dataset.

Value

a list with 2 elements: data (The simulated NMR spectral data matrix) and label (Group label of each spectrum)

Author(s)

Trung Nghia Vu

Examples

res <- makeSimulatedData();
X <- res$data;
groupLabel <- res$label;

speaq documentation built on May 23, 2022, 5:06 p.m.