MetaClean (version 1.0.0)

calculateSharpness: Calculate Sharpness (of a Chromatographic Peak)

Description

Calculate Sharpness of the integrated region of a chromatographic peak. The Sharpness is found by determining the sum of the difference between the intensities of each adjacent pair of points on the peak normalized by the intensity of the peak boundaries.

Usage

calculateSharpness(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

Value

The Sharpness value (double)

Details

This function repurposed from Zhang et al. For details, see Zhang, W., & Zhao, P. X. (2014). Quality evaluation of extracted ion chromatograms and chromatographic peaks in liquid chromatography/mass spectrometry-based metabolomics data. BMC Bioinformatics, 15(Suppl 11), S5. https://doi.org/10.1186/1471-2105-15-S11-S5

Examples

# NOT RUN {
# Calculate Sharpness for a peak
data(ex_pts)
data(ex_peakData)
sharpness <- calculateSharpness(peakData = ex_peakData, pts = ex_pts)

# }