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)