qNMR Portal at Lake Michigan

qNMR Events

   

qNMR - The Mag[net]ic Research Tool

Nuclear Magnetic Resonance (NMR) is a powerful spectroscopic tool that is widely used in structural analysis. While the majority of NMR applications is qualitative, quantitative NMR (qNMR) represents a metrological method of analysis with unique capabilites.

qHNMR - The Purity Assay

As protons/hydrogens are nearly ubiquitous in organic molecules, the 1H variant of qNMR, qHNMR, has great potential to serve as universal and precise purity assay for synthetic and natural compounds, thereby surpassing the capabilities of (HP)LC-based methods.

 

qNMR
Papers

   

qNMR Summit
Conference Series

Upcoming

Mar 25+26, 2020
6th qNMR Summit in Santiago de Compostela (Spain)
- Summit webpage
Oct 5-7, 2021
7th qNMR Summit in Rockville (MD), USP Headquarters

Past

all qNMR Summits since 2016 and qNMR Symposia since 2014

     

RECENT PAPERS
qNMR@UIC

     
NMR Reveals an Undeclared Constituent in Custom Synthetic Peptides
Choules et al.
J. Pharm. Biomed. Anal.
2019
     
     
Studying Mass Balance and the Stability of (Z)-Ligustilide from Angelica sinensis Helps to Bridge a Botanical Instability-Bioactivity Chasm
Duric et al.
J. Nat. Prod.
2018, 82, 2400-2408

qNMR Resources
& Info

 
 

Open Spaces - qNMR Provides Universal Detection and Analytical Orthogonality

NMR analyzes molecules at the atomic level, detecting e.g. protons (1H) and carbons (13C). By virtue of NMR's almost universal detection capabilities, there are almost unlimited opportunies to implement qNMR for quantitative assays. Thus, the particular power of quantitative NMR arises from several properties:

  • qNMR offers a unique physicochemical view of the analyte based on nuclear magentism
  • qNMR is a primary analytical method, and
  • qNMR yields qualitative and quantitative information simultaneously.

Thus, qNMR is a versatile tool for research projects at the chemistry-biology interface.

Quantitative 1H NMR (qHNMR) continues to gain popularity in the analysis of complex natural products such as botanicals dietary supplements and traditional medicines. For the purpose of performing chemical standardization of such materials, qHNMR has shown to be a valuable, orthogonal quantification method, representing an attractive alternative to the widespread use of LC-based techniques.

GMP/GLP environments such as the pharmaceutical and chemical manufacturers have a long track record of using qNMR methods for quantitative measurements. Notably, most of these industrial qNMR methods are proprietary, unpublished, and thus are typically unavailable to the research community.

 

qNMR Calculation Spreadsheets (free, CClicenses)

qNMR Metrology and Standards
BIPM | NIST | NMIJ

qHNMR Experiments
calibration -
acquisition -
processing -
calculation

qNMR Summits and Symposia
Series of annual conferences and workshops hosted in the U.S.A. and Europe
qnmrsummit.com

qReference
A qNMR-based reference material project 2009-2013 (RC2AT005899)

Perspectives
Dissemination of Original NMR Data Enhances Reproducibility and Integrity in Chemical Research
Bisson et al.
Natural Product Reports 2016, 33, 1028-1033

    qHNMRpurityjanus
    Perspectives
The Importance of Purity Evaluation and the Potential of Quantitative 1H NMR as a
Purity Assay

Pauli et al.
J. Med. Chem.
2014, 57, 9220-9231
 

qNMR REVIEWS
@UIC
education

qHNMR Review Series
Quantitative 1H NMR: development and potential of a method for natural products analysis
Pauli/Lankin/Jaki
Journal of Natural Products
2005, 68, 133-149
2012, 75, 834-851
2020 (in preparation)

qNMR Reviews & Literature

Our group has published three in-depth reviews on qNMR, particularly 1H NMR (qHNMR):

The qNMR literature is growing rapidly.

Magnetic Relaxation
Universal Quantiative NMR Analysis of Complex Natural Samples
Simmler et al.
Curr. Oppinion Biotechnol.
2014, 25, 51-59
 
FURTHER PAPERS
qNMR@UIC
research
Evolution of Quantitative Measures in NMR: Quantum Mechanical qHNMR
Phansalkar et al.
J. Nat. Prod.
2017, 80,634-647

qNMR Background

qNMR Research at UIC [Contact]

  • Development of qNMR methodology
  • Metabolomic applications of qHNMR
  • Assessment of purity and integrity of pharmaceutical materials, botanical preparations, natural products, and reference materials
  • qReference: webpages of a qNMR-based reference material project performed at UIC during 2009-2013 (NIH grant RC2AT005899)

qNMR Resources

qNMR Resources at UIC

Our group has an extensive track record and expertise in developing qNMR experimental techniques, with a focus on the 1H variant of qNMR (qHNMR), and capabilities for 13C and 31P qNMR analysis.

Teaching qNMR

Educational resources for qNMR:

 

Orthogonal Analytical Methods for Botanical Standardization: Determination of Green Tea Catechins by qNMR and LC-MS/MS
Napolitano et al.
J. Pharm. Biomed. Anal.
2014, 93, 59-67
orthogonalqnmr
Orthogonal Analysis Underscores the Relevance of Primary and Secondary Metabolites in Licorice
Simmler et al.
Journal of Natural Products
2014, 77, 1806-1816
Validation of a Generic qHNMR Method
Gödecke et al.
Phytochemical Analysis
2014, 24, 581-597
HiFSA Fingerprinting of Isomers with Near Identical NMR Spectra:
Silybin/Isosilybin Case

J. Org. Chem.
2013, 78, 2827
birds
Dereplication, Residual Complexity and Rational Naming – the Case of the Actaea Triterpenes
Qiu et al.
J. Nat. Prod.
2012, 75, 432-443

The Tandem of Full Spin Analysis and qHNMR for the Quality Control of Botanicals Exemplified with Ginkgo biloba
Napolitano et al.

Journal of Natural Products
2012, 75, 238-248

ice
     
      Integrated qHNMR Standardization Concept for Angelica Botanicals
Gödecke et. al
Fitoterapia
2012, 83 18-32
       
        Routine qHNMR Protocol
Bruker Varian Jeol Support
Pauli/Jaki/Lankin
J. Nat. Prod.
2007, 70(4) 589-95
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