Dataset to publication: ''Magnetstein: An open source tool for quantitative NMR mixture analysis robust to low resolution, distorted lineshapes and peak shifts''

MANIQ (plugin for Mnova 14.3.1 software (Mestrelab Research, S. L., Spain)) and ACD/TP (Targeted Profiling tool for ACD/Spectrus 2020.1.1 (Advanced Chemistry Development, Inc., ACD/Labs Ontario, Toronto, ON, Canada)) project files and raw experimental NMR data to: Experiments obtained to Magnetstein with optimized parameters, Magnetstein with default parameters, ACD/TP and MANIQ. Exp. no. Problem Ingredients 1 large intensity differences between peaks α-pinene benzyl benzoate (in CDCl3) 2 peak overlap & contamination (extra peaks) imonene α-pinene (in CDCl3) 3 low resolution (43 MHz benchtop NMR spectrometer) benzyl benzoate isopropyl myristate limonene pinene 4 lineshape distortion (shim z1 & z2) actate alanine creatine creatinine choline chloride (in D2O) 5 peak position mismatch between library and mixture (different temperatures) actate alanine creatine creatinine choline chloride (in D2O) 6 test sample α-pinene benzyl benzoate (in CDCl3) 7 large intensity differences & peak overlap benzyl benzoate m-anisaldehyde (in CDCl3) 8 peak overlap & different solvents for single ingredients (in CDCl3) and mixture (DMSO-d6) benzyl benzoate m-anisaldehyde 9 ineshape distortion (shim z2) actate alanine creatine creatinine choline chloride (in D2O)