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Data import

ReadFile()
Read and process input data file

QC

QCData()
Run QC on input data

PCA

GetPCA()
Compute PCA and variance explained
PlotPCA()
Plot PCA

Extraction method filtering

FilterExtraction()
Select the best extraction method for each metabolite

Blank filtering

FilterBlanks()
Blank filter data by batch
GetBlankDropTable()
Identify data that falls under the provided threshold by batch across batches
dropBlankFiltered()
Drop data that fails to meet the blank fold change threshold as found by GetBlankDropTable()

Missingness

RemoveMissing()
Remove missing data
IdentifyMissing()
Get metabolites where proportion present is less than a set threshold
PlotMissingness()
Plot missingness heatmap
impute.QRILC()
QRILC imputation

Modelling

DiffMetabolites()
Get differential metabolites with log fold-changes and adjusted pvalues based on input comparison groups

Helpers

MakeTheContrasts()
Produce contrasts from comparisons
FitTheData()
Fit model with limma across all. DiffMetabolites() should be preferred to using this function directly.
pAdjustData()
Multiple testing correction within contrasts. DiffMetabolites() should be preferred to using this function directly.

Plotting

VolcanoData()
Produce volcano plot data for a single contrast
PlotVolcano()
Plot volcano for a single contrast
PlotAllVolcanoes()
Plot volcanoes for all input contrasts