Published August 1, 2023 | Version v1
Dataset Open

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

Authors/Creators

  • 1. Centre of New Technologies, University of Warsaw, Banacha 2C, Warsaw, 02-097, Poland
  • 2. Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, Warsaw, 01-224, Poland

Description

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)

 

Files

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

Files (80.9 MB)

Additional details

Funding

National Science Centre
New dimensions in NMR spectroscopy for better chemical analysis - from small molecules to proteins 2019/35/B/ST4/01506
National Science Centre
Optimal-transport based algorithms for Mass Spectrometry and NMR 2021/41/B/ST6/03526