Exploratory Chemometrics for Spectroscopy
ANOVA-PCA Analysis of Spectra Data
Plot aovPCAscores Loadings of a Spectra Object
Plot ANOVA-PCA Scores from a Spectra Object
Average Replicates in a Spectra Object
Baseline Correction of a Spectra Object
Bin or Bucket a Spectra Object
Classical PCA of Spectra Objects
Check for Discontinuities (Gaps) in a Vector & Optionally Make a Plot
Exploratory Chemometrics for Spectroscopy
Check the Graphics Output Option/Mode
Verify the Integrity of a Spectra or Spectra2D Object
Hierarchical Cluster-Based Peak Alignment on a Spectra Object
Color and Symbols in ChemoSpec and ChemoSpec2D
Change the Color Scheme of a Spectra or Spectra2D Object
Cross-Validation of Classical PCA Results for a Spectra Object
Evaluate or Compare the Quality of Clusters Quantitatively
Import Data into a Spectra Object
HCA on PCA/MIA/PARAFAC scores from a Spectra or Spectra2D Object
Plot HCA Results of a Spectra Object
Seriated Heat Map for a Spectra Object
Conduct MANOVA using PCA Scores and Factors in a Spectra Object
IRLBA PCA of Spectra Objects
mclust Analysis of a Spectra Object in 3D
mclust Analysis of a Spectra Object PCA Results
Normalize a Spectra Object
Outlier Diagnostic Plots for PCA of a Spectra Object
Plot PCA Loadings from a Spectra Object Against Each Other
3D PCA Score Plot for a Spectra Object
Plot PCA Loadings for a Spectra Object
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 Spectra Object
Plot the Distance Between Spectra and a Reference Spectrum in a Spectr...
Plot a Spectra Object Interactively
Robust PCA of a Spectra Object
Remove Frequencies from a Spectra or Spectra2D Object
Remove Groups from a Spectra or Spectra2D Object
Remove Samples from a Spectra or Spectra2D Object
Review All the Spectra in a Spectra Object
Compute Distance Between Rows of a Matrix
Sparse PCA of Spectra Objects
Compute the Distances Between Samples in a Spectra or Spectra2D Object
Apply Savitzky-Golay filters to a Spectra object
Spectra Objects
Create New Groups from an Existing Spectra Object
s-Plot of Spectra Data (Post PCA)
Summarize the Group Membership of a Spectra or Spectra2D Object
Summarize a Spectra or Spectra2D Object
Plot Measures of Central Tendency and Spread for a Spectra Object
Update Group Names in a Spectra or Spectra2D Object
A collection of functions for top-down exploratory data analysis of spectral data including nuclear magnetic resonance (NMR), infrared (IR), Raman, X-ray fluorescence (XRF) and other similar types of spectroscopy. Includes functions for plotting and inspecting spectra, peak alignment, hierarchical cluster analysis (HCA), principal components analysis (PCA) and model-based clustering. Robust methods appropriate for this type of high-dimensional data are available. ChemoSpec is designed for structured experiments, such as metabolomics investigations, where the samples fall into treatment and control groups. Graphical output is formatted consistently for publication quality plots. ChemoSpec is intended to be very user friendly and to help you get usable results quickly. A vignette covering typical operations is available.
Useful links