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gcxgclab (version 1.1.0)

GCxGC Preprocessing and Analysis

Description

Provides complete detailed preprocessing of two-dimensional gas chromatogram (GCxGC) samples. Baseline correction, smoothing, peak detection, and peak alignment. Also provided are some analysis functions, such as finding extracted ion chromatograms, finding mass spectral data, targeted analysis, and nontargeted analysis with either the 'National Institute of Standards and Technology Mass Spectral Library' or with the mass data. There are also several visualization methods provided for each step of the preprocessing and analysis.

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Version

Install

install.packages('gcxgclab')

Monthly Downloads

192

Version

1.1.0

License

GPL (>= 3)

Maintainer

Stephanie Gamble

Last Published

November 25th, 2025

Functions in gcxgclab (1.1.0)

preprocess

Preprocessing
plot_peakonly

Plot only peaks
non_targeted

Compares MS to atomic mass data
plot_ms

Plots the mass spectra of a peak.
smooth

Smoothing
phase_shift

Phase shift
targeted

Targeted Analysis
plot_gauss2

Plots a 3D peak with the fitted Gaussian curve.
plot_chr

Plot chromatogram
plot_defect

Plots the Kendrick Mass Defect of a peak
nist_list

Creates list of NIST data
thr_peaks

Threshold Peaks
top_peaks

Top Peaks
plot_nist

Plots the mass spectra of a NIST compound.
plot_peak

Peak Plot
plot_eic

Plots the EICs
plot_gauss

Plots a peak with the fitted Gaussian curve.
batch_eic

Finds batch of EICs
batch_ms

Finds batch of mass spectra
bl_corr

Baseline correction
comp_peaks

Compare Peaks
batch_preprocess

Batch reprocessing
extract_data

Extracts data from cdf file.
TIC_integrate

TIC integration
align

Reference Batch Align
find_ms

Finds MS
find_eic

Finds EICs
gauss2

2D Gaussian function
comp_nist

Compares MS to NIST MS database
gauss

1D Gaussian function
mass_list

Creates list of atomic mass data
batch_extract

Extracts data from all cdf files in a folder.
gauss_fit

Fitting to Gaussian curve
gauss2_fit

Fitting to 2D Gaussian curve