calculateElutionShift: Calculate Elution Shift (of a Peak Group)
In MetaClean: Detection of Low-Quality Peaks in Untargeted Metabolomics Data

Description Usage Arguments Details Value Examples

Calculate the Elution Shift of each chromatographic peak in a group of samples. For each sample, the Elution Shift is found by calculating the difference between the peak apex (max intensity) of that chromatographic peak and the median peak apex of all samples and normalizing it by the peak base (which is equal to the average difference between the two peak boundaries). The Elution Shift of the Peak Group is equal to the mean of the Elution Shift of each chromatographic peak.

1	calculateElutionShift(peakDataList, ptsList)

`peakDataList`	A list of vectors containing characteristic information about a chromatographic peak - including the retention time range
`ptsList`	A list of 2D matrices containing the retention time and intensity values of a chromatographic peak

This function repurposed from TargetedMSQC. Toghi Eshghi, S., Auger, P., & Mathews, W. R. (2018). Quality assessment and interference detection in targeted mass spectrometry data using machine learning. Clinical Proteomics, 15. https://doi.org/10.1186/s12014-018-9209-x

The Elution Shift of a Peak Group (double)

# Calculate Elution Shift for each peak
data(ex_ptsList)
data(ex_peakDataList)
elutionShift <- calculateElutionShift(peakDataList = ex_peakDataList, ptsList = ex_ptsList)