Dataset to publication: ''Magnetstein: An open source tool for quantitative NMR mixture analysis robust to low resolution, distorted lineshapes and peak shifts''
收藏资源简介：
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<br> between peaks α-pinene<br> benzyl benzoate<br> (in CDCl<sub>3</sub>) 2 peak overlap<br> & contamination (extra peaks) imonene<br> α-pinene<br> (in CDCl<sub>3</sub>) 3 low resolution (43 MHz<br> benchtop NMR spectrometer) benzyl benzoate<br> isopropyl myristate<br> limonene<br> pinene 4 lineshape distortion<br> (shim z1 & z2) actate<br> alanine<br> creatine<br> creatinine<br> choline chloride<br> (in D<sub>2</sub>O) 5 peak position<br> mismatch<br> between library<br> and mixture<br> (different<br> temperatures) actate<br> alanine<br> creatine<br> creatinine<br> choline chloride<br> (in D<sub>2</sub>O) 6 test sample α-pinene<br> benzyl benzoate<br> (in CDCl<sub>3</sub>) 7 large intensity<br> differences<br> & peak overlap <br> benzyl benzoate<br> m-anisaldehyde<br> (in CDCl<sub>3</sub>) 8 <br> peak overlap &<br> different solvents<br> for single<br> ingredients (in CDCl<sub>3</sub>)<br> and mixture (DMSO-d<sub>6</sub>) benzyl benzoate<br> m-anisaldehyde 9 ineshape<br> distortion<br> (shim z2) actate<br> alanine<br> creatine<br> creatinine<br> choline chloride<br> (in D<sub>2</sub>O)
