Deconvolution of Two-Dimensional NMR Spectra by Fast Maximum Likelihood Reconstruction: Application to Quantitative Metabolomics

Chylla, Roger A.; Hu, Kaifeng; Ellinger, James J.; Markley, John L.

doi:10.1021/ac200536b

Title: Deconvolution of Two-Dimensional NMR Spectra by Fast Maximum Likelihood Reconstruction: Application to Quantitative Metabolomics

Authors:

Chylla, Roger A. ^[1]; Hu, Kaifeng ^[1]; Ellinger, James J. ^[1]; Markley, John L. ^[1]

National Magnetic Resonance Facility at Madison and ‡Department of Biochemistry, University of Wisconsin-Madison, 433 Babcock Drive, Madison, Wisconsin 53706, United States

Publication Date:: Thu May 26 00:00:00 EDT 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1123354

Resource Type:: Published Article

Journal Name:: Analytical Chemistry

Additional Journal Information:: Journal Name: Analytical Chemistry Journal Volume: 83 Journal Issue: 12; Journal ID: ISSN 0003-2700

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Chylla, Roger A., Hu, Kaifeng, Ellinger, James J., and Markley, John L. Deconvolution of Two-Dimensional NMR Spectra by Fast Maximum Likelihood Reconstruction: Application to Quantitative Metabolomics.  United States: N. p., 2011. 
Web.  doi:10.1021/ac200536b.

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                    Chylla, Roger A., Hu, Kaifeng, Ellinger, James J., & Markley, John L. Deconvolution of Two-Dimensional NMR Spectra by Fast Maximum Likelihood Reconstruction: Application to Quantitative Metabolomics.  United States.  https://doi.org/10.1021/ac200536b

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                    Chylla, Roger A., Hu, Kaifeng, Ellinger, James J., and Markley, John L. Thu .  
"Deconvolution of Two-Dimensional NMR Spectra by Fast Maximum Likelihood Reconstruction: Application to Quantitative Metabolomics".  United States.  https://doi.org/10.1021/ac200536b.

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@article{osti_1123354,

  title        = {Deconvolution of Two-Dimensional NMR Spectra by Fast Maximum Likelihood Reconstruction: Application to Quantitative Metabolomics},

  author       = {Chylla, Roger A. and Hu, Kaifeng and Ellinger, James J. and Markley, John L.},

  abstractNote = {},

  doi          = {10.1021/ac200536b},

  journal      = {Analytical Chemistry},

  number       = 12,

  volume       = 83,

  place        = {United States},

  year         = {Thu May 26 00:00:00 EDT 2011},

  month        = {Thu May 26 00:00:00 EDT 2011}

}

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Simultaneous Quantification and Identification of Individual Chemicals in Metabolite Mixtures by Two-Dimensional Extrapolated Time-Zero ¹ H− ¹³ C HSQC (HSQC ₀ )
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Hu, Kaifeng; Westler, William M.; Markley, John L.
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Title: Deconvolution of Two-Dimensional NMR Spectra by Fast Maximum Likelihood Reconstruction: Application to Quantitative Metabolomics

Citation Formats

HMDB: the Human Metabolome Database journal, January 2007

Metabolite profiling by one- and two-dimensional NMR analysis of complex mixtures journal, January 1996

Practical Model Fitting Approaches to the Direct Extraction of NMR Parameters Simultaneously from All Dimensions of Multidimensional NMR Spectra journal, January 1998

Quantification of High-Resolution 1 H NMR Spectra from Rat Brain Extracts journal, December 2010

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The Mutarotation of alpha-d-Glucose in Ethanol—Water Mixtures at 25° 1 journal, September 1940

Improved methods for the acquisition and interpretation of NMR metabolomic data journal, October 2003

Simultaneous Quantification and Identification of Individual Chemicals in Metabolite Mixtures by Two-Dimensional Extrapolated Time-Zero 1 H− 13 C HSQC (HSQC 0 ) journal, February 2011

NMRPipe: A multidimensional spectral processing system based on UNIX pipes journal, November 1995

Maximum-Likelihood-Constrained Deconvolution of Two-Dimensional NMR Spectra. Accuracy of Spectral Quantification journal, June 1993

Stable Isotope Labeling of Arabidopsis thaliana for an NMR-Based Metabolomics Approach journal, August 2004

Metabonomics: Metabolic processes studied by NMR spectroscopy of biofluids journal, January 2000

Targeted Profiling: Quantitative Analysis of 1 H NMR Metabolomics Data journal, July 2006

Quantitative metabolomics using NMR journal, March 2008

Two-dimensional J -resolved NMR spectroscopy: review of a key methodology in the metabolomics toolbox: J -Resolved NMR Spectroscopy in Metabolomics journal, November 2009

Method for Determining Molar Concentrations of Metabolites in Complex Solutions from Two-Dimensional 1 H− 13 C NMR Spectra journal, December 2007

Validation of quantitative NMR journal, August 2005

Theory and application of the maximum likelihood principle to NMR parameter estimation of multidimensional NMR data journal, April 1995

HMDB: the Human Metabolome Database
journal, January 2007

Metabolite profiling by one- and two-dimensional NMR analysis of complex mixtures
journal, January 1996

Practical Model Fitting Approaches to the Direct Extraction of NMR Parameters Simultaneously from All Dimensions of Multidimensional NMR Spectra
journal, January 1998

Quantification of High-Resolution ¹ H NMR Spectra from Rat Brain Extracts
journal, December 2010

rNMR: open source software for identifying and quantifying metabolites in NMR spectra
journal, October 2009

The Mutarotation of alpha-d-Glucose in Ethanol—Water Mixtures at 25° ¹
journal, September 1940

Improved methods for the acquisition and interpretation of NMR metabolomic data
journal, October 2003

Simultaneous Quantification and Identification of Individual Chemicals in Metabolite Mixtures by Two-Dimensional Extrapolated Time-Zero ¹ H− ¹³ C HSQC (HSQC ₀ )
journal, February 2011

NMRPipe: A multidimensional spectral processing system based on UNIX pipes
journal, November 1995

Maximum-Likelihood-Constrained Deconvolution of Two-Dimensional NMR Spectra. Accuracy of Spectral Quantification
journal, June 1993

Stable Isotope Labeling of Arabidopsis thaliana for an NMR-Based Metabolomics Approach
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Metabonomics: Metabolic processes studied by NMR spectroscopy of biofluids
journal, January 2000

Targeted Profiling: Quantitative Analysis of ¹ H NMR Metabolomics Data
journal, July 2006

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