calculateSymmetry: Calculate Symmetry (of a Chromatographic Peak)

In MetaClean: Detection of Low-Quality Peaks in Untargeted Metabolomics Data

Description

Calculates the Symmetry of the integrated region of a chromatographic peak. The Symmetry is found by calcuating the correlation between the left and right halves of the peak.

Usage

calculateSymmetry(peakData, pts)

Arguments

peakData	A vector containing characteristic information about a chromatographic peak - including the retention time range
pts	A 2D matrix containing the retention time and intensity values of a chromatographic peak

Details

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

Value

The Symmetry of the peak (double)

Examples

# Calculate Symmetry for a peak
data(ex_pts)
data(ex_peakData)
symmetry <- calculateSymmetry(peakData = ex_peakData, pts = ex_pts)

MetaClean documentation built on Jan. 13, 2021, 6:30 p.m.