mzrtsim: Raw Data Simulation for Reproducible Gas/Liquid Chromatography–Mass Spectrometry Based Non-targeted Metabolomics Data Analysis

All the data for 'mzrtsim: Raw Data Simulation for Reproducible Gas/Liquid Chromatography–Mass Spectrometry Based Non-targeted Metabolomics Data Analysis'

sim.zip and sim2.zip are stimulated data for intensity cutoff 0 and 0.05. simxcms.csv and sim2xcms.csv are peak intensity profiles for their simulated peaks.

sim3.zip are simulated data for normal/leading/tailing peaks with tailing factor of 1, 0.8, and 1.5, respectively.

All the csv files begin with sim3 are extracted peaks list from the sim3.zip with corresponding data analysis software.

csv.zip recorded the m/z, retention time, intensity, and compounds name for simulated compound for each condition (sim.zip, sim2.zip, and sim3.zip).

R code: https://github.com/yufree/democode/blob/master/meta/simfinal.R

Website of mzrtsim package: https://yufree.github.io/mzrtsim/