Recommended strategies for spectral processing and post-processing of 1D 1 H-NMR data of biofluids with a particular focus on urine

Metabolomics : Official Journal of the Metabolomic Society
Abdul-Hamid EmwasDavid S Wishart

Abstract

1H NMR spectra from urine can yield information-rich data sets that offer important insights into many biological and biochemical phenomena. However, the quality and utility of these insights can be profoundly affected by how the NMR spectra are processed and interpreted. For instance, if the NMR spectra are incorrectly referenced or inconsistently aligned, the identification of many compounds will be incorrect. If the NMR spectra are mis-phased or if the baseline correction is flawed, the estimated concentrations of many compounds will be systematically biased. Furthermore, because NMR permits the measurement of concentrations spanning up to five orders of magnitude, several problems can arise with data analysis. For instance, signals originating from the most abundant metabolites may prove to be the least biologically relevant while signals arising from the least abundant metabolites may prove to be the most important but hardest to accurately and precisely measure. As a result, a number of data processing techniques such as scaling, transformation and normalization are often required to address these issues. Therefore, proper processing of NMR data is a critical step to correctly extract useful information in any NMR-based m...Continue Reading

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Citations

Jul 13, 2018·Angewandte Chemie·Alessia VignoliClaudio Luchinat
Oct 3, 2018·Metabolites·Chiara Roberta GirelliFrancesco Paolo Fanizzi
Mar 26, 2019·Annual Review of Food Science and Technology·Diana González-Peña, Lorraine Brennan
May 22, 2019·Applied Biochemistry and Biotechnology·Zuleen Delina Fasya Abdul GhaniZamri Chik
Jun 30, 2019·Metabolites·Abdul-Hamid EmwasDavid S Wishart
Jan 11, 2020·Frontiers in Genetics·Anastasia M LucasMolly A Hall
May 3, 2020·Metabolomics : Official Journal of the Metabolomic Society·Nikolaos G BliziotisLeo A J Kluijtmans
Jun 28, 2020·Scientific Reports·Francesca AntonarosMaria Caracausi
Aug 17, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sher AliAndersson Barison
Aug 30, 2018·Metabolites·Helena U ZachariasWolfram Gronwald
Sep 17, 2020·Journal of Separation Science·Wouter C KnolRon A H Peters
Jan 29, 2021·Comprehensive Reviews in Food Science and Food Safety·Pavel A SolovyevFederica Camin
Oct 15, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Abdul-Hamid EmwasMariusz Jaremko
Feb 14, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Dieuwertje AugustijnA Alia
Jan 29, 2021·Clinical Cancer Research : an Official Journal of the American Association for Cancer Research·Yoseop KimYoungsoo Kim
Apr 18, 2021·Metabolomics : Official Journal of the Metabolomic Society·Martha E García-AguileraNuria Esturau-Escofet
Apr 19, 2021·Briefings in Bioinformatics·Jianbo FuFeng Zhu
Aug 7, 2021·Metabolites·Martina HäcklWolfram Gronwald

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Methods Mentioned

BETA
NMR
PCA

Software Mentioned

Chenomx NMR Suite
Umetrics SIMCA
MNova
Workflow4Metabolomics
MetAssimulo
AMIX software
MatLab
MVAPACK
icoshift
NMR Suite

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