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 sim4.zip are stimulated data for intensity cutoff 0 and 0.05. sim1mzrt.csv and sim4mzrt.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 control1.csv, case1.csv, normal1.csv, leading1.csv, and tailing1.csv recorded the m/z, retention time, and compounds name for simulated compound for each condition. R code: https://github.com/yufree/democode/blob/master/meta/simfinal.R