calculateGaussianSimilarity: Calculate Gaussian Similarity (of a Chromatographic Peak)

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

Description

Calculates the Gaussian Similarity of the integrated region of a chromatographic peak. The Gaussian Similarity is found by calculating the dot product of the standard normalized intensity values of a chromatographic peak and the standard normalized intensity values of a Gaussian curve fitted to the intensities of the original curve.

Usage

calculateGaussianSimilarity(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 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

Value

The Gaussian Similarity value (double)

Examples

# Calculate Gaussian Similarity for a peak
data(ex_pts)
data(ex_peakData)
gaussianSimilarity <- calculateGaussianSimilarity(peakData = ex_peakData, pts = ex_pts)

KelseyChetnik/MetaClean documentation built on May 17, 2021, 5:33 a.m.