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Targeted Profiling: Quantitative Analysis Of 1H NMR Metabolomics Data.

A. Weljie, J. Newton, P. Mercier, Erin Brock Carlson, C. Slupsky
Published 2006 · Chemistry, Medicine
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Extracting meaningful information from complex spectroscopic data of metabolite mixtures is an area of active research in the emerging field of "metabolomics", which combines metabolism, spectroscopy, and multivariate statistical analysis (pattern recognition) methods. Chemometric analysis and comparison of 1H NMR1 spectra is commonly hampered by intersample peak position and line width variation due to matrix effects (pH, ionic strength, etc.). Here a novel method for mixture analysis is presented, defined as "targeted profiling". Individual NMR resonances of interest are mathematically modeled from pure compound spectra. This database is then interrogated to identify and quantify metabolites in complex spectra of mixtures, such as biofluids. The technique is validated against a traditional "spectral binning" analysis on the basis of sensitivity to water suppression (presaturation, NOESY-presaturation, WET, and CPMG), relaxation effects, and NMR spectral acquisition times (3, 4, 5, and 6 s/scan) using PCA pattern recognition analysis. In addition, a quantitative validation is performed against various metabolites at physiological concentrations (9 microM-8 mM). "Targeted profiling" is highly stable in PCA-based pattern recognition, insensitive to water suppression, relaxation times (within the ranges examined), and scaling factors; hence, direct comparison of data acquired under varying conditions is made possible. In particular, analysis of metabolites at low concentration and overlapping regions are well suited to this analysis. We discuss how targeted profiling can be applied for mixture analysis and examine the effect of various acquisition parameters on the accuracy of quantification.

This paper is referenced by
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Marc A. ter Horst (2009)
Computational approaches to metabolomics.
David Scott Wishart (2010)
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D. Hess (2013)
Profiling convoluted single-dimension proton NMR spectra: a Plackett-Burman approach for assessing quantification error of metabolites in complex mixtures with application to cell culture.
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Metabolomics Approaches in Toxicology
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Metabolic analysis of knee synovial fluid as a potential diagnostic approach for osteoarthritis.
B. Mickiewicz (2015)
A novel 5-fluorouracil-resistant human esophageal squamous cell carcinoma cell line Eca-109/5-FU with significant drug resistance-related characteristics.
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S. Yen (2014)
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Federica Murgia (2020)
rDolphin: a GUI R package for proficient automatic profiling of 1D 1H-NMR spectra of study datasets
Daniel Cañueto (2018)
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Tomáš Pluskal (2016)
The cellular geometry of growth drives the amino acid economy of Caenorhabditis elegans
Jonathan Swire (2009)
An approach to automated frequency-domain feature extraction in nuclear magnetic resonance spectroscopy.
Hyung-Won Koh (2009)
Determination of galactosamine impurities in heparin samples by multivariate regression analysis of their 1H NMR spectra
Q. Zang (2011)
Metabolomic Analysis Reveals Extended Metabolic Consequences of Marginal Vitamin B-6 Deficiency in Healthy Human Subjects
Jesse F. Gregory (2013)
Is the quickness of resuscitation after hypoxia influenced by the oxygen concentration? Metabolomics in piglets resuscitated with different oxygen concentrations
F. Murgia (2013)
Metabolomic analysis of survival in carbohydrate pre-fed pigs subjected to shock and polytrauma.
Nancy E. Witowski (2016)
Software-assisted serum metabolite quantification using NMR.
Young-Sang Jung (2016)
Noninvasive Recognition and Biomarkers of Early Allergic Asthma in Cats Using Multivariate Statistical Analysis of NMR Spectra of Exhaled Breath Condensate
Yan G. Fulcher (2016)
Familywise Error Rate Control With a Lasso Estimator
Patrick J. C. Tardivel (2017)
A Four-Compartment Metabolomics Analysis of the Liver, Muscle, Serum, and Urine Response to Polytrauma with Hemorrhagic Shock following Carbohydrate Prefeed
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