Kuangda Tian [1][2]Lijun Wu [3]Shungeng Min [1]Rasmus Bro [2]
[1]Department of Applied Chemistry, China Agricultural University, Beijing, China;[2]Department of Food Science, University of Copenhagen, Denmark;[3]China Tobacco Yunnan Industrial Co., Ltd., Kunming, China
Generates simulated GC-MS datasets over short retention time intervals with varying rank (3, 4, 5 components) and noise levels (0.001, 0.01, 0.1). Pure components use mass spectra from real GC-MS data, Gaussian elution profiles with random retention time shifts up to 7 points, and random uniform concentrations. Produces 900 total datasets for benchmarking PARAFAC2 and other decomposition methods.
