Importing Data

files2SpectraObject() matrix2SpectraObject()

Import Data into a Spectra Object

Data Summaries

sumGroups

Summarize the Group Membership of a Spectra or Spectra2D Object

sumSpectra

Summarize a Spectra or Spectra2D Object

surveySpectra() surveySpectra2()

Plot Measures of Central Tendency and Spread for a Spectra Object

Pre-Processing Data

Modifying/editing data

removeFreq

Remove Frequencies from a Spectra or Spectra2D Object

removeGroup

Remove Groups from a Spectra or Spectra2D Object

removeSample

Remove Samples from a Spectra or Spectra2D Object

baselineSpectra()

Baseline Correction of a Spectra Object

normSpectra()

Normalize a Spectra Object

binSpectra()

Bin or Bucket a Spectra Object

sgfSpectra()

Apply Savitzky-Golay filters to a Spectra object

splitSpectraGroups()

Create New Groups from an Existing Spectra Object

clupaSpectra()

Hierarchical Cluster-Based Peak Alignment on a Spectra Object

Plots

plotSpectra()

Plot Spectra Object

plotSpectraJS()

Plot a Spectra Object Interactively

loopThruSpectra()

Display the Spectra in a Spectra Object One at a Time

surveySpectra() surveySpectra2()

Plot Measures of Central Tendency and Spread for a Spectra Object

plotScores

Plot Scores from PCA, MIA or PARAFAC Analysis of a Spectra or Spectra2D Object

plotScores3D()

3D PCA Score Plot for a Spectra Object

plotScoresRGL()

Interactive 3D Score Plot of a Spectra Object

plotScree

Scree Plots from PCA or MIA Analysis of a Spectra or Spectra2D Object

plotLoadings()

Plot PCA Loadings for a Spectra Object

plot2Loadings()

Plot PCA Loadings from a Spectra Object Against Each Other

sPlotSpectra()

s-Plot of Spectra Data (Post PCA)

pcaDiag()

Outlier Diagnostic Plots for PCA of a Spectra Object

hcaScores

HCA on PCA/MIA/PARAFAC scores from a Spectra or Spectra2D Object

hcaSpectra()

Plot HCA Results of a Spectra Object

plotSpectraDist()

Plot the Distance Between Spectra and a Reference Spectrum in a Spectra Object

aovPCAloadings()

Plot aovPCAscores Loadings of a Spectra Object

aovPCAscores()

Plot ANOVA-PCA Scores from a Spectra Object

hmapSpectra()

Seriated Heat Map for a Spectra Object

sampleDist

Compute the Distances Between Samples in a Spectra or Spectra2D Object

mclust3dSpectra()

mclust Analysis of a Spectra Object in 3D

Exploratory Data Analysis

aov_pcaSpectra()

ANOVA-PCA Analysis of Spectra Data

c_pcaSpectra()

Classical PCA of Spectra Objects

r_pcaSpectra()

Robust PCA of a Spectra Object

cv_pcaSpectra()

Cross-Validation of Classical PCA Results for a Spectra Object

hcaScores

HCA on PCA/MIA/PARAFAC scores from a Spectra or Spectra2D Object

hcaSpectra()

Plot HCA Results of a Spectra Object

evalClusters()

Evaluate or Compare the Quality of Clusters Quantitatively

hypTestScores()

Conduct MANOVA using PCA Scores and Factors in a Spectra Object

mclustSpectra()

mclust Analysis of a Spectra Object PCA Results

Data Sets

Spectra

Spectra Objects

SrE.IR

IR and NMR Spectra of Serenoa repens (Saw Palmetto) Oil Extracts and Reference Oils

metMUD1

Made Up NMR Data Sets

Utilities & Reference

chkSpectra

Verify the Integrity of a Spectra or Spectra2D Object

check4Gaps

Check for Discontinuities (Gaps) in a Vector & Optionally Make a Plot

colorSymbol

Color and Symbols in ChemoSpec and ChemoSpec2D