TY - JOUR
T1 - Applying NMR compound identification using NMRfilter to match predicted to experimental data
AU - Kuhn, Stefan
AU - Colreavy-Donnelly, Simon
AU - de Andrade Silva Quaresma, Lucas Eliseu
AU - de Andrade Silva Quaresma, Ezequiel
AU - Borges, Ricardo Moreira
N1 - Publisher Copyright:
© 2020, Springer Science+Business Media, LLC, part of Springer Nature.
PY - 2020/12
Y1 - 2020/12
N2 - Introduction: Metabolomics is the approach of choice to guide the understanding of biological systems and its molecular intricacies, but compound identification is yet a bottleneck to be overcome. Objective: To assay the use of NMRfilter for confidence compound identification based on chemical shift predictions for different datasets. Results: We found comparable results using the lead tool COLMAR and NMRfilter. Then, we successfully assayed the use of HMBC to add confidence to the identified compounds. Conclusions: NMRfilter is currently under development to become a stand-alone interactive software for high-confidence NMR compound identification and this communication gathers part of its application capabilities.
AB - Introduction: Metabolomics is the approach of choice to guide the understanding of biological systems and its molecular intricacies, but compound identification is yet a bottleneck to be overcome. Objective: To assay the use of NMRfilter for confidence compound identification based on chemical shift predictions for different datasets. Results: We found comparable results using the lead tool COLMAR and NMRfilter. Then, we successfully assayed the use of HMBC to add confidence to the identified compounds. Conclusions: NMRfilter is currently under development to become a stand-alone interactive software for high-confidence NMR compound identification and this communication gathers part of its application capabilities.
KW - Compound identification
KW - Dereplication
KW - Metabolomics
KW - NMR
KW - NMRfilter
UR - http://www.scopus.com/inward/record.url?scp=85096288586&partnerID=8YFLogxK
U2 - 10.1007/s11306-020-01748-1
DO - 10.1007/s11306-020-01748-1
M3 - Article
C2 - 33222074
AN - SCOPUS:85096288586
SN - 1573-3882
VL - 16
SP - 123
JO - Metabolomics
JF - Metabolomics
IS - 12
M1 - 123
ER -