metMUD1: Made Up NMR Data Sets

In bryanhanson/ChemoSpec: Exploratory Chemometrics for Spectroscopy

Made Up NMR Data Sets

Description

These data sets are simulated 300 MHz NMR spectra. They are designed mainly to illustrate certain chemometric methods and are small enough that they process quickly.

Format

The data is stored as a Spectra object.

Details

alignMUD is a series of mis-aligned spectra of a single small organic molecule.

metMUD1 is composed of 20 samples, each a mixture of four typical small organic compounds (we'll leave it to the reader as an exercise to deduce the spin systems!). These compounds are present in varying random amounts. Ten of the samples are control samples, and ten are treatment samples. Thus you can run PCA and other methods on this data set, and expect to see a separation. This data set is normalized.

metMUD2 also consists of 20 samples of mixtures of the same four compounds. However, the concentrations of some of the compounds are correlated with other compounds, both positively and negatively, and some concentrations are random. metMUD2 is divided into different sample groups which correspond conceptually to two genes, each active or knocked out. This data set is designed to be similar to a metabolomics data set in which the concentrations of some compounds co-vary, and others are independent. This data set is normalized.

Author(s)

Bryan A. Hanson (DePauw University).

Source

Created using various tools. Contact the author for a script if interested.

See Also

Additional documentation at https://bryanhanson.github.io/ChemoSpec/

Examples

data(metMUD1)
sumSpectra(metMUD1)
#
data(metMUD2)
sumSpectra(metMUD2)

bryanhanson/ChemoSpec documentation built on Feb. 10, 2024, 1:17 a.m.