All functions
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collisionEnergyLabel()
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Creates the x-axis plot label depending on precursorActivationType and precursorCollisionEnergyUnit as new columns precursorCollisionEnergyUnitLabel. |
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createDataPlots()
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Create the data qc plots for an FIP table. |
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createFits()
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Create the fragment model fits and fit plots for an FIP table. |
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createLipidCreatorParameters()
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Creates fragment parameter file for LipidCreator. |
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dlnormMode()
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Mode function of shifted dlnorm. |
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dlnormPar()
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Parameterized version of the log-normal density function dlnorm. |
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fits()
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Calculates the nonlinear fits for the given tibble. |
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flip()
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Calculate non linear regression models. |
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plotFits()
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Plots information about the fits (residuals, predictions, confidence intervals). |
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plotFragmentPpmBoxplot()
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Plots a PPM deviation boxplot for all fragments. |
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plotMassDensityDistribution()
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Plots the mass density distribution. |
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plotMzVsMerrPpm()
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Plots m/z vs. the mass error in ppm. |
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plotNumberOfSamplesPerCombinationId()
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Plots the number of data samples for each combinationId. |
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plotParameterConfidenceIntervals()
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Plots the confidence intervals for the parameters used for model optimization. |
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plotPrecCollEnergyVsFoundIntensity()
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Plots precursor collision energy vs found raw intensity. |
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plotPrecCollEnergyVsMassErrorPpm()
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Plots the precursor collision energy vs. the fragment mass error in ppm. |
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plotPrecCollEnergyVsScanRelativeIntensityNormalized()
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Plots precursor collision energy vs. total scan intensity normalized relative fragment intensity in separate panels. |
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plotPrecCollEnergyVsScanRelativeIntensityOverlay()
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Plots precursor collision energy vs. total scan intensity normalized relative fragment intensity overlaid on one panel. |
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plotPredictedFits()
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Plots the predicted fits. |
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plotRawTicVsTotalIonCurrent()
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Plots the raw, non-normalized TIC values. |
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plotResiduals()
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Plots the residuals between predicted and measured values. |
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plotResidualsMeanSumSq()
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Plots the mean of the squared sum of residuals. |
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plotResidualsQQ()
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Plots the residuals quantile-quantile plot between standardized residuals and an assumed normal distribution. |
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plotScanRelativeIntensityHistogram()
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Plots the scan relative intensity histogram. |
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writeGroup()
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Selects combinationId, precursorCollisionEnergy and scanRelativeIntenty to write to file. |