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.
The data is stored as a Spectra object.
Created using various tools. Contact the author for a script if interested.
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.
Additional documentation at https://bryanhanson.github.io/ChemoSpec/
data(metMUD1)
sumSpectra(metMUD1)
#>
#> metMUD1: cntrl + trmt 4 non-correlated metabolites
#>
#> There are 20 spectra in this set.
#> The y-axis unit is intensity.
#>
#> The frequency scale runs from
#> 5 to 0 ppm
#> There are 1500 frequency values.
#> The frequency resolution is
#> 0.003335557 ppm/point.
#>
#>
#> The spectra are divided into 2 groups:
#>
#> group no. color symbol alt.sym
#> 1 Cntrl 10 black 1 c
#> 2 Trmt 10 red 19 t
#>
#>
#> *** Note: this is an S3 object
#> of class 'Spectra'
#
data(metMUD2)
sumSpectra(metMUD2)
#>
#> metMUD2: 4 groups; 4 metabolites: 2 +correlated, 2 -correlated, 1 random
#>
#> There are 20 spectra in this set.
#> The y-axis unit is intensity.
#>
#> The frequency scale runs from
#> 5 to 0 ppm
#> There are 1500 frequency values.
#> The frequency resolution is
#> 0.003335557 ppm/point.
#>
#>
#> The spectra are divided into 4 groups:
#>
#> group no. color symbol alt.sym
#> 1 AbcD 5 blue 3 z
#> 2 AbCD 5 green 2 y
#> 3 ABcD 5 red 1 x
#> 4 ABCD 5 black 0 w
#>
#>
#> *** Note: this is an S3 object
#> of class 'Spectra'