MixONat, a Software for the Dereplication of Mixtures
Based on 13C NMR Spectroscopy
Posted on 2020-06-17 - 19:07
Whether
chemists or biologists, researchers dealing with metabolomics
require tools to decipher complex mixtures. As a part of metabolomics
and initially dedicated to identifying bioactive natural products,
dereplication aims at reducing the usual time-consuming process of
known compounds isolation. Mass spectrometry and nuclear magnetic
resonance are the most commonly reported analytical tools during dereplication
analysis. Though it has low sensitivity, 13C NMR has many
advantages for such a study. Notably, it is nonspecific allowing simultaneous
high-resolution analysis of any organic compounds including stereoisomers.
Since NMR spectrometers nowadays provide useful data sets in a reasonable
time frame, we have embarked upon writing software dedicated to 13C NMR dereplication. The present study describes the development
of a freely distributed algorithm, namely MixONat and its ability
to help researchers decipher complex mixtures. Based on Python 3.5,
MixONat analyses a {1H}-13C NMR spectrum optionally
combined with DEPT-135 and 90 datato distinguish carbon types
(i.e., CH3, CH2, CH, and C)as well as
a MW filtering. The software requires predicted or experimental carbon
chemical shifts (δc) databases and displays results that can
be refined based on user interactions. As a proof of concept, this 13C NMR dereplication strategy was evaluated on mixtures of
increasing complexity and exhibiting pharmaceutical (poppy alkaloids),
nutritional (rosemary extracts) or cosmetics (mangosteen peel extract)
applications. Associated results were compared with other methods
commonly used for dereplication. MixONat gave coherent results that
rapidly oriented the user toward the correct structural types of secondary
metabolites, allowing the user to distinguish between structurally
close natural products, including stereoisomers.
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Bruguière, Antoine; Derbré, Séverine; Dietsch, Joël; Leguy, Jules; Rahier, Valentine; Pottier, Quentin; et al. (2020). MixONat, a Software for the Dereplication of Mixtures
Based on 13C NMR Spectroscopy. ACS Publications. Collection. https://doi.org/10.1021/acs.analchem.0c00193
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AUTHORS (12)
AB
Antoine Bruguière
SD
Séverine Derbré
JD
Joël Dietsch
JL
Jules Leguy
VR
Valentine Rahier
QP
Quentin Pottier
DB
Dimitri Bréard
SS
Sorphon Suor-Cherer
GV
Guillaume Viault
AL
Anne-Marie Le Ray
FS
Frédéric Saubion
PR
Pascal Richomme