generateIonChromatogram: Generate ion chromatogram from raw data points
In peakPantheR: Peak Picking and Annotation of High Resolution Experiments

Description Usage Arguments Details Value

View source: R/generateIonChromatogram.R

On the input raw data, aggregate intensites across the mz range at each retention time to generate an ion chromatogram: sum for EIC/TIC, max, min or mean. The number of data points returned correspond to the number of unique scans/retention time measurements in the input data

1	generateIonChromatogram(ROIDataPoint, aggregationFunction = "sum")

`ROIDataPoint`	(data.frame) retention time 'rt', mass 'mz' and intensity 'int' (as column) of each raw data points (as row) to use for the ion chromatogram
`aggregationFunction`	(str) Function to use in order to aggregate intensities across mz in each scan. One of `sum`, `max`, `min`, `mean`

## Examples cannot be computed as the function is not exported: ## Input data points in_rt <- c(3362.102, 3362.102, 3363.667, 3363.667, 3365.232, 3365.232, 3366.797, 3366.797, 3368.362, 3368.362) in_mz <- c(496.2, 497.2, 496.2, 497.2, 496.2, 497.2, 496.2, 497.2, 496.2, 497.2) in_int <- c(39616, 11432, 63344, 18224, 107352, 30936, 182144, 51776, 295232, 81216) input_ROIDataPoints <- data.frame(rt=in_rt, mz=in_mz, int=in_int)

## Aggregate mz to generate EIC EIC <- generateIonChromatogram(input_ROIDataPoints,aggregationFunction='sum') EIC # rt int # 1 3362.102 51048 # 2 3363.667 81568 # 3 3365.232 138288 # 4 3366.797 233920 # 5 3368.362 376448

A data.frame of retention time 'rt' and aggregated intensities 'int'

peakPantheR documentation built on Nov. 8, 2020, 6:38 p.m.