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

<p>All the data for 'mzrtsim: Raw Data Simulation for Reproducible Gas/Liquid Chromatography&ndash;Mass Spectrometry Based Non-targeted Metabolomics Data Analysis'</p> <p>sim.zip is stimulated data for intensity cutoff 0.05. simxcms.csv is peak intensity profiles for their simulated peaks.</p> <p>sim3.zip are simulated data for normal/leading/tailing peaks with tailing factor of 1, 0.8, and 1.5, respectively.</p> <p>All the csv files begin with sim3 are extracted peaks list from the sim3.zip with corresponding data analysis software.</p> <p>csv.zip recorded the m/z, retention time, intensity, and compounds name for simulated compound for each condition (sim.zip and sim3.zip).</p> <p>sep1.mzML: simulation for 8 isomers with similar m/z while different retention times. 7 peaks are non baseline separation peaks. Peaks profile is saved in spe1.csv file.</p> <p>xcms.csv, mzmine.csv, openms.csv: peaks found in sep1.mzML by xcms, mzmine 4.5 and openms, respectively.</p> <p>R code:&nbsp;<a href="https://github.com/yufree/democode/blob/master/meta/simfin.R">https://github.com/yufree/democode/blob/master/meta/simfin.R</a></p> <p>Website of mzrtsim package: https://yufree.github.io/mzrtsim/</p>