Abstract One dimensional selective TOCSY experiments have been shown to be advantageous in providing improved data inputs for principle component analysis (PCA) (Sandusky and Raftery 2005a, b). Better subpopulation cluster resolution in the observed scores plots results from the ability to isolate metabolite signals of interest via the TOCSY based filtering approach. This report reexamines the quantitative aspects of this approach, first by optimizing the 1D TOCSY experiment as it relates to the measurement of biofluid constituent concentrations, and second by comparing the integration of 1D TOCSY read peaks to the bucket integration of 1D proton NMR spectra in terms of precision and accuracy. This comparison indicates that, because of the extensive peak overlap that occurs in the 1D proton NMR spectra of biofluid samples, bucket integrals are often far less accurate as measures of individual constituent concentrations than 1D TOCSY read peaks. Even spectral fitting approaches have proven difficult in the analysis of significantly overlapped spectral regions. Measurements of endogenous taurine made over a sample population of human urine demonstrates that, due to background signals from other constituents, bucket integrals of 1D proton spectra routinely overestimate the taurine concentrations and distort its variation over the sample population. As a result, PCA calculations performed using data matrices incorporating 1D TOCSY determined taurine concentrations produce better scores plot subpopulation cluster resolution.
Content Type Journal Article
Pages 1-10
DOI 10.1007/s10858-011-9483-7
Authors
Peter Sandusky, Department of Chemistry, Eckerd College, St. Petersburg, FL 33711, USA
Emmanuel Appiah-Amponsah, Department of Chemistry, Purdue University, West Lafayette, IN 47907, USA
Daniel Raftery, Department of Chemistry, Purdue University, West Lafayette, IN 47907, USA
Metabolic signatures of cancer unveiled by NMR spectroscopy of human biofluids
Metabolic signatures of cancer unveiled by NMR spectroscopy of human biofluids
Publication year: 2011
Source: Progress in Nuclear Magnetic Resonance Spectroscopy, Available online 29 November 2011</br>
Iola F.*Duarte, Ana M.*Gil</br>
More...
nmrlearner
Journal club
0
12-01-2011 12:33 PM
Descriptive Review of Current NMR-Based Metabolomic Data Analysis Packages
Descriptive Review of Current NMR-Based Metabolomic Data Analysis Packages
Publication year: 2011
Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 21 February 2011</br>
Jose L., Izquierdo-García , Palmira, Villa , Angelos, Kyriazis , Laura del, Puerto-Nevado , Sandra, Pérez-Rial , ...</br>
More...
[NMR paper] Quantitation of protein expression in a cell-free system: Efficient detection of yiel
Quantitation of protein expression in a cell-free system: Efficient detection of yields and 19F NMR to identify folded protein.
Related Articles Quantitation of protein expression in a cell-free system: Efficient detection of yields and 19F NMR to identify folded protein.
J Biomol NMR. 2005 Jan;31(1):11-9
Authors: Neerathilingam M, Greene LH, Colebrooke SA, Campbell ID, Staunton D
We have developed an efficient and novel filter assay method, involving radioactive labelling and imaging, to quantify the expression of soluble proteins from a...
nmrlearner
Journal club
0
11-24-2010 11:14 PM
[NMR paper] Improved initial yields in C-terminal sequence analysis by thiohydantoin chemistry us
Improved initial yields in C-terminal sequence analysis by thiohydantoin chemistry using purified diphenylphosphoryl isothiocyanate: NMR evidence for a reaction intermediate in the coupling reaction.
Related Articles Improved initial yields in C-terminal sequence analysis by thiohydantoin chemistry using purified diphenylphosphoryl isothiocyanate: NMR evidence for a reaction intermediate in the coupling reaction.
Anal Biochem. 2002 Aug 15;307(2):202-11
Authors: Graham K, Shively JE
A thiohydantoin method for C-terminal sequence analysis of...
nmrlearner
Journal club
0
11-24-2010 08:58 PM
[NMR paper] Quantitation of metabolic compartmentation in hyperammonemic brain by natural abundan
Quantitation of metabolic compartmentation in hyperammonemic brain by natural abundance 13C-NMR detection of 13C-15N coupling patterns and isotopic shifts.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www3.interscience.wiley.com-aboutus-images-wiley_interscience_pubmed_logo_FREE_120x27.gif Related Articles Quantitation of metabolic compartmentation in hyperammonemic brain by natural abundance 13C-NMR detection of 13C-15N coupling patterns and isotopic shifts.
Eur J Biochem. 1997 Feb 1;243(3):597-604
Authors: Lapidot A, Gopher A
In...
nmrlearner
Journal club
0
08-22-2010 03:31 PM
[NMR paper] Quantitation of metabolic compartmentation in hyperammonemic brain by natural abundan
Quantitation of metabolic compartmentation in hyperammonemic brain by natural abundance 13C-NMR detection of 13C-15N coupling patterns and isotopic shifts.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www3.interscience.wiley.com-aboutus-images-wiley_interscience_pubmed_logo_FREE_120x27.gif Related Articles Quantitation of metabolic compartmentation in hyperammonemic brain by natural abundance 13C-NMR detection of 13C-15N coupling patterns and isotopic shifts.
Eur J Biochem. 1997 Feb 1;243(3):597-604
Authors: Lapidot A, Gopher A
In...
nmrlearner
Journal club
0
08-22-2010 03:03 PM
[NMR paper] 1H NMR-based absolute quantitation of human lipoproteins and their lipid contents dir
1H NMR-based absolute quantitation of human lipoproteins and their lipid contents directly from plasma.
Related Articles 1H NMR-based absolute quantitation of human lipoproteins and their lipid contents directly from plasma.
J Lipid Res. 1994 Dec;35(12):2292-304
Authors: Ala-Korpela M, Korhonen A, Keisala J, Hörkkö S, Korpi P, Ingman LP, Jokisaari J, Savolainen MJ, Kesäniemi YA
A new method is presented for absolute quantitation of lipid and protein contents of human lipoproteins directly from plasma. The method enables complete lipoprotein...