Exploratory Chemometrics for 2D Spectroscopy
Calculate Levels for Contour and Image Type Plots
Center and Scale a Spectra2D Object Along the Samples Dimension
Check for Discontinuities (Gaps) in a Vector & Optionally Make a Plot
Exploratory Chemometrics for 2D Spectroscopy
Verify the Integrity of a Spectra or Spectra2D Object
Color and Symbols in ChemoSpec and ChemoSpec2D
Compute the Volume of a Specified Shift Range in a 2D Spectrum
Import Data into a Spectra2D Object
Align the Spectra in a Spectra2D Object using the HATS algorithm.
Import 2D Spectroscopic Data
Inspect Levels for Contour Plots of Spectra2D Objects
Create a List of Colors
Create a List of Contour Levels
Multivariate Image Analysis (Tucker 1) of a Spectra2D Object
Made Up 2D NMR-Like Data Sets
Normalize a Spectra2D Object
PARAFAC Analysis of a Spectra2D Object
Plot Loadings from a PARAFAC, MIA or POP Analysis of a Spectra2D Objec...
Plot Scores from PCA, MIA or PARAFAC Analysis of a Spectra or Spectra2...
Scree Plots from PCA or MIA Analysis of a Spectra or Spectra2D Object
Plot a Slice of a Spectra2D Object
Plot a Spectra2D Object
Plain Old PCA (POP) of Spectra2D Objects
Remove Frequencies from a Spectra or Spectra2D Object
Remove Groups from a Spectra or Spectra2D Object
Remove Peaks in a Spectra2D Object
Remove Samples from a Spectra or Spectra2D Object
Compute the Distances Between Samples in a Spectra or Spectra2D Object
Shift the Spectra in a Spectra2D Object
Display a pdf Version of the Contour Scale
Spectra2D Objects
Summarize the Group Membership of a Spectra or Spectra2D Object
Summarize a Spectra or Spectra2D Object
Update Group Names in a Spectra or Spectra2D Object
A collection of functions for exploratory chemometrics of 2D spectroscopic data sets such as COSY (correlated spectroscopy) and HSQC (heteronuclear single quantum coherence) 2D NMR (nuclear magnetic resonance) spectra. 'ChemoSpec2D' deploys methods aimed primarily at classification of samples and the identification of spectral features which are important in distinguishing samples from each other. Each 2D spectrum (a matrix) is treated as the unit of observation, and thus the physical sample in the spectrometer corresponds to the sample from a statistical perspective. In addition to chemometric tools, a few tools are provided for plotting 2D spectra, but these are not intended to replace the functionality typically available on the spectrometer. 'ChemoSpec2D' takes many of its cues from 'ChemoSpec' and tries to create consistent graphical output and to be very user friendly.
Useful links