Quantitative NMR Spectroscopy


Description

Analysis of water soluble metabolite classes including amino acids, sugars, alcohols, organic acids, amines, TCA cycle intermediates, short chain fatty acids, etc.

Platform Strengths

Diverse substrates and sample types, inherently quantitative, sample integrity

Quantitative

Absolute

Absolute quantification data is reported for all identified metabolites using Chenomx software. The singlet produced by DSS methyl group is used as an internal standard for chemical shift referencing (set to 0 ppm) and for quantification. All 1H-NMR spectra are processed and analyzed using the Chenomx NMR Suite Professional Software package (Chenomx Inc, Edmonton, AB). The Chenomx NMR Suite software allows for qualitative and quantitative analysis of an NMR spectrum by manually fitting spectral signatures from an internal database to the spectrum. Specifically, the spectral fitting for metabolite is done using the standard Chenomx 700 MHz metabolite library. Typically 95% of visible peaks are assigned to a compound and more than 95% of the spectral area can be routinely fit using the Chenomx spectral analysis software.

We have also developed an in-house program for automated NMR identification & quantification called MagMET. MagMET allows for qualitative and quantitative analysis of NMR spectra by automatically fitting spectral signatures from an internal database to the spectra. MagMET is currently validated for serum/plasma samples, and will be available for other sample types in the future). With MagMET, typically all visible peaks are assigned. Most of the visible peaks are annotated with a compound name. It has been previously shown that this fitting procedure provides absolute concentration accuracy of 90% or better Reference: Ravanbakhsh S, Liu P, Bjorndahl TC, Mandal R, Grant JR, Wilson M, Eisner R, Sinelnikov I, Hu X, Luchinat C, Greiner R, Wishart DS. (2015) Accurate, Fully-Automated NMR Spectral Profiling for Metabolomics. PLoS ONE 10(5): e0124219.

Metabolite Identification (Tier 1, Tier 2, Tier 3)

Tier 1

Example Data

Serum/plasma: Tier 1 - 60 metabolites (up to 125 metabolites screened)

Fecal: Tier 1 - 63 metabolites

Fish blood: Tier 1 - 63 metabolites

Statistical Analysis

Basic statistics included.

Platform Available

NMR


Price

Academic/Government:

  • Serum and plasma: $50
  • Other samples: $125/sample

Industry:

  • Serum and plasma: $75
  • Other samples: $180

Minimum Volume

  • Biofluides: 200-500 uL
  • Other samples: 10-20 mg dried mass


NameHMDB IDSuper ClassClass
Hippuric AcidHMDB0062583BenzenoidsBenzene and substituted derivatives
2-HydroxybutyrateHMDB00008Lipids and lipid-like moleculesFatty Acyls
2-HydroxybutyrateHMDB00008Lipids and lipid-like moleculesFatty Acyls
2-hydroxyisovalerateHMDB00407Lipids and lipid-like moleculesFatty Acyls
2-Hydroxyisovaleric AcidHMDB00407Lipids and lipid-like moleculesFatty Acyls
3-Hydroxyisovaleric AcidHMDB0001973Lipids and lipid-like moleculesFatty Acyls
L-AcetylcarnitineLipids and lipid-like moleculesFatty Acyls
O-AcetylcarnitineHMDB00201Lipids and lipid-like moleculesFatty Acyls
sn-Glycero-3-phosphocholineHMDB00086Lipids and lipid-like moleculesGlycerophospholipids
AMPHMDB00045Nucleosides, nucleotides, and analoguesPurine nucleotides
ATPHMDB00538Nucleosides, nucleotides, and analoguesPurine nucleotides
IMPHMDB00175Nucleosides, nucleotides, and analoguesPurine nucleotides
1-MethylhistidineHMDB0000001Organic acids and derivativesCarboxylic acids and derivatives
1-MethylhistidineHMDB0000001Organic acids and derivativesCarboxylic acids and derivatives
3-HydroxybutyrateHMDB00357Organic acids and derivativesHydroxy acids and derivatives
3-Hydroxybutyric AcidHMDB0000766Organic acids and derivativesHydroxy acids and derivatives
3-Methyl-2-oxovaleric acidHMDB0000491Organic acids and derivativesKeto acids and derivatives
AcetamideHMDB31645Organic acids and derivativesCarboximidic acids and derivatives
AcetateHMDB00042Organic acids and derivativesCarboxylic acids and derivatives
Acetic AcidHMDB0000042Organic acids and derivativesCarboxylic acids and derivatives
AcetoacetateHMDB00060Organic acids and derivativesKeto acids and derivatives
AlanineHMDB0061370Organic acids and derivativesCarboxylic acids and derivatives
ArginineHMDB0003416Organic acids and derivativesCarboxylic acids and derivatives
AspartateHMDB0000191Organic acids and derivativesCarboxylic acids and derivatives
BetaineHMDB0000043Organic acids and derivativesCarboxylic acids and derivatives
BetaineHMDB0000043Organic acids and derivativesCarboxylic acids and derivatives
CitrateHMDB00094Organic acids and derivativesCarboxylic acids and derivatives
Citric AcidHMDB0000094Organic acids and derivativesCarboxylic acids and derivatives
CreatineHMDB0000064Organic acids and derivativesCarboxylic acids and derivatives
CreatineHMDB0000064Organic acids and derivativesCarboxylic acids and derivatives
CreatinineHMDB0000562Organic acids and derivativesCarboxylic acids and derivatives
CreatinineHMDB0000562Organic acids and derivativesCarboxylic acids and derivatives
DimethylglycineHMDB0000092Organic acids and derivativesCarboxylic acids and derivatives
FormateHMDB00142Organic acids and derivativesCarboxylic acids and derivatives
FormateHMDB00142Organic acids and derivativesCarboxylic acids and derivatives
GlutamateHMDB0060475Organic acids and derivativesCarboxylic acids and derivatives
GlycineHMDB0000123Organic acids and derivativesCarboxylic acids and derivatives
GlycineHMDB0000123Organic acids and derivativesCarboxylic acids and derivatives
GuanidoacetateHMDB00128Organic acids and derivativesCarboxylic acids and derivatives
HistidineHMDB0154888Organic acids and derivativesCarboxylic acids and derivatives
IsoleucineHMDB0000172Organic acids and derivativesCarboxylic acids and derivatives
IsoleucineHMDB0000172Organic acids and derivativesCarboxylic acids and derivatives
KetoleucineHMDB0000408Organic acids and derivativesKeto acids and derivatives
L-AlanineOrganic acids and derivativesCarboxylic acids and derivatives
L-Alpha-aminobutyric acidOrganic acids and derivativesCarboxylic acids and derivatives
L-arginineOrganic acids and derivativesCarboxylic acids and derivatives
L-AsparagineOrganic acids and derivativesCarboxylic acids and derivatives
L-AspartateOrganic acids and derivativesCarboxylic acids and derivatives
L-Glutamic acidOrganic acids and derivativesCarboxylic acids and derivatives
L-GlutamineOrganic acids and derivativesCarboxylic acids and derivatives
L-HistidineOrganic acids and derivativesCarboxylic acids and derivatives
L-Lactic acidOrganic acids and derivativesHydroxy acids and derivatives
L-LeucineOrganic acids and derivativesCarboxylic acids and derivatives
L-LysineOrganic acids and derivativesCarboxylic acids and derivatives
L-OrnithineOrganic acids and derivativesCarboxylic acids and derivatives
L-PhenylalanineOrganic acids and derivativesCarboxylic acids and derivatives
L-ProlineOrganic acids and derivativesCarboxylic acids and derivatives
L-SerineOrganic acids and derivativesCarboxylic acids and derivatives
L-ThreonineOrganic acids and derivativesCarboxylic acids and derivatives
LactateHMDB00190Organic acids and derivativesHydroxy acids and derivatives
LeucineHMDB0000687Organic acids and derivativesCarboxylic acids and derivatives
MalateHMDB00156Organic acids and derivativesHydroxy acids and derivatives
MalonateHMDB00691Organic acids and derivativesCarboxylic acids and derivatives
N,N-DimethylglycineHMDB00092Organic acids and derivativesCarboxylic acids and derivatives
OxoglutarateHMDB00208Organic acids and derivativesKeto acids and derivatives
ProlineHMDB0000162Organic acids and derivativesCarboxylic acids and derivatives
PyruvateHMDB00243Organic acids and derivativesKeto acids and derivatives
Pyruvic acidHMDB0141776Organic acids and derivativesKeto acids and derivatives
SarcosineHMDB0000271Organic acids and derivativesCarboxylic acids and derivatives
SuccinateHMDB00254Organic acids and derivativesCarboxylic acids and derivatives
SuccinateHMDB00254Organic acids and derivativesCarboxylic acids and derivatives
TaurineHMDB0000251Organic acids and derivativesOrganic sulfonic acids and derivatives
ThreonineHMDB0000167Organic acids and derivativesCarboxylic acids and derivatives
TyrosineHMDB0000158Organic acids and derivativesCarboxylic acids and derivatives
TyrosineHMDB0000158Organic acids and derivativesCarboxylic acids and derivatives
UreaHMDB00294Organic acids and derivativesOrganic carbonic acids and derivatives
ValineHMDB0000883Organic acids and derivativesCarboxylic acids and derivatives
ValineHMDB0000883Organic acids and derivativesCarboxylic acids and derivatives
CholineHMDB0000097Organic nitrogen compoundsOrganonitrogen compounds
CholineHMDB0000097Organic nitrogen compoundsOrganonitrogen compounds
EthanolamineHMDB00149Organic nitrogen compoundsOrganonitrogen compounds
O-PhosphocholineHMDB00284Organic nitrogen compoundsOrganonitrogen compounds
AcetoneHMDB01659Organic oxygen compoundsOrganooxygen compounds
D-GlucoseOrganic oxygen compoundsOrganooxygen compounds
D-MannoseOrganic oxygen compoundsOrganooxygen compounds
EthanolHMDB00108Organic oxygen compoundsOrganooxygen compounds
EthanolHMDB00108Organic oxygen compoundsOrganooxygen compounds
GlucoseHMDB0000516Organic oxygen compoundsOrganooxygen compounds
GlycerolHMDB0000131Organic oxygen compoundsOrganooxygen compounds
GlycerolHMDB0000131Organic oxygen compoundsOrganooxygen compounds
IsopropanolHMDB00863Organic oxygen compoundsOrganooxygen compounds
MannoseHMDB00169Organic oxygen compoundsOrganooxygen compounds
MethanolHMDB01875Organic oxygen compoundsOrganooxygen compounds
MethanolHMDB01875Organic oxygen compoundsOrganooxygen compounds
Propylene glycolOrganic oxygen compoundsOrganooxygen compounds
Propylene glycolOrganic oxygen compoundsOrganooxygen compounds
HypoxanthineHMDB0000157Organoheterocyclic compoundsImidazopyrimidines
HypoxanthineHMDB0000157Organoheterocyclic compoundsImidazopyrimidines
TryptophanHMDB0030396Organoheterocyclic compoundsIndoles and derivatives
Dimethyl sulfoneOrganosulfur compoundsSulfonyls