All the data for 'mzrtsim: Raw Data Simulation for Reproducible Gas/Liquid Chromatography–Mass Spectrometry Based Non-targeted Metabolomics Data Analysis' sim.zip and sim4.zip are stimulated data for intensity cutoff 0 and 0.05. simxcms.csv and sim4xcms.csv are peak intensity profiles for their simulated peaks. sim5.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 sim5 are extracted peaks list from the sim5.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, sim4.zip, and sim5.zip). R code: https://github.com/yufree/democode/blob/master/meta/simfinal.R Website of mzrtsim package: https://yufree.github.io/mzrtsim/