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MALDIcellassay

Detects high variance signals and generates dose-response curves to further investigate candidate signals from MALDI cell based assays. More information in Unger et. Al. 2021

Main functionality

The main function in this package is fitCurve() which will not only do logistic regression and variance filtering but also handle all preprocessing necessary:

  • Spectral alignment ("single-point re-calibration").
  • Normalization by an internal standard or known endogenous signal

All these function can also be called on there own.

This package makes heavy use of the MALDIquant framework.

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Install

install.packages('MALDIcellassay')

Monthly Downloads

3

Version

0.4.47

License

MIT + file LICENSE

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Maintainer

Thomas Enzlein

Last Published

August 29th, 2024

Functions in MALDIcellassay (0.4.47)

checkRecalibration

Check the recalibration of spectra from a MALDIassay object
getNormFactors

Get normalization factors from peak data.frame
peaks2df

Convert a list of peaks to a data.frame
getVarFilterMethod

Extract variance filtering method
normalizeByFactor

Apply normalization factors to spectra
getSpots

Get the spot coordinates of spectra
getMzFromMzIdx

Get the mz value associated with a mzIdx
getIntensityMatrix

Get the intensity matrix of single spectra for all fitted curves
getSingleSpecIntensity

Extract the intensities of single spectra for a given mzIdx
transformConc2Log

Convert concentration to log10 and replace zero's
getSinglePeaks

Extract peaks of single spectra spectra (before average calculation)
getNormMzTol

Extract tolerance used for normalization
getPeakStatistics

Extract peak statistics
getAppliedNormFactors

Extract applied normalization factors
getAvgPeaks

Extract peaks of average spectra
loadSpectraMzML

load mzML spectra
getNormMethod

Extract normalization method
getCurveFits

Extract curve fits
getConc

Extract the concentrations used in a MALDIassay
getNormMz

Extract m/z used for normalization
normalize

Normalize spectra and peaks
getAvgSpectra

Extract average spectra
getFittingParameters

Get fitting parameters
isMALDIassay

Check if object if of class MALDIassay
loadSpectra

load bruker MALDI target plate spectra
getRecalibrationError

Calculate remaining calibration error of a MALDIassay object
shiftMassAxis

Shift mass axis
getSNR

Extract SNR used for peak detection
getBinTol

Get binning tolerance
sdMassSpectrum

Compute standard-deviation spectra
plotCurves

generate ggplot objects for each of the curve fits in a MALDIassay object
plotPeak

Plot a peak of interest from a MALDIassay object
Blank2022res

Blank2022res
MALDIassay-class

Class MALDIassay
getAllMz

Get all mz value of an MALDIassay-object
Blank2022spec

Blank2022spec
Blank2022intmat

Blank2022intmat
Blank2022peaks

Blank2022peaks
calculateSSMD

Calculate strictly standardized mean difference (SSMD)
calculateCurveFit

Calculate the fit for a dose-response curve
filterVariance

Filter for high variance signals
fitCurve

Fit dose-response curves
calculateChauvenetCriterion

Calculate Chauvenet's criterion for outlier detection
extractIntensity

Extract intensity using peaks as template
calculatePeakStatistics

Calculate peak statistics
extractSpots

Extract the spot coordinates
getAppliedMzShift

Extract applied mz-shift
calculateVPrime

Calculate V'-Factor
getMzShift

Get mass shift for target mz
calculateZPrime

Calculate Z'-factor of assay quality
getDirectory

Extract directory path