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 is stimulated data for intensity cutoff 0.05. simxcms.csv is 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 and sim3.zip).

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.

xcms.csv, mzmine.csv, openms.csv: peaks found in sep1.mzML by xcms, mzmine 4.5 and openms, respectively.

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

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