Automatic Chemical Profiling of Wine by Proton Nuclear Magnetic Resonance Spectroscopy
Brian L Lee1, Manoj Rout1, Ying Dong1
1Department of Biological Sciences, University of Alberta, Edmonton T6G 2E9, Canada.
ACS Food Science & Technology
|August 22, 2024
Summary
MagMet-W is a new software for automated wine chemical analysis using nuclear magnetic resonance (NMR) spectroscopy. It identifies and quantifies 70 compounds, enabling rapid, high-throughput metabolomic profiling of wine samples.
Area of Science:
- Analytical Chemistry
- Food Science
- Biotechnology
Background:
- Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for chemical analysis.
- Automated metabolomic analysis requires robust and efficient software solutions.
- Wine quality and authenticity assessment benefits from detailed chemical profiling.
Purpose of the Study:
- To develop MagMet-W, a software for automated wine chemical composition determination using 1H NMR spectroscopy.
- To extend the capabilities of the MagMet software for wine metabolomics.
- To create a comprehensive compound library for wine analysis via NMR.
Main Methods:
- Development of MagMet-W software, an extension of MagMet for wine analysis.
- Identification and inclusion of 70 relevant compounds into the MagMet-W library.
- Acquisition of 1D 1H NMR reference spectra at 700 MHz for pure compounds.
- Optimization of spectral processing and compound profiling based on manual NMR analysis.
Main Results:
- MagMet-W successfully identifies 70 wine compounds in most samples.
- Quantification of identified compounds is achieved with 10-15% accuracy compared to manual methods.
- The software enables simultaneous analysis of multiple spectra, with each spectrum processed in 10 minutes.
Conclusions:
- MagMet-W provides an automated and efficient method for wine metabolomic analysis using 1H NMR.
- The software facilitates rapid and accurate determination of wine chemical composition.
- MagMet-W offers a valuable tool for researchers and the wine industry.
More Related Videos
Related Concept Videos
01:07Proton (¹H) NMR: Chemical Shift
1.5K
Organic molecules primarily contain carbon and hydrogen atoms. While all the hydrogen isotopes are NMR-active, protium or hydrogen-1 is the most abundant. It has a significant energy separation between its nuclear spin states due to its large gyromagnetic ratio. As per Boltzmann's distribution, an increase in the energy separation implies a greater excess population of nuclei available for excitation, resulting in a strong NMR absorption signal.
Absorption signals of all the protium nuclei...
Absorption signals of all the protium nuclei...
1.5K
01:10¹H NMR of Labile Protons: Temporal Resolution
1.1K
Protons bonded to heteroatoms such as nitrogen and oxygen exhibit a range of chemical shift values. This is due to the varying degree of hydrogen bonding between the proton and the heteroatom in other molecules. The extent of hydrogen bonding affects the electron density around the proton, thereby giving different chemical shift values for the protons in the proton NMR spectrum.
The –OH proton in alcohols typically appears in the range of δ 2 to 5 ppm but can vary depending on the specific...
The –OH proton in alcohols typically appears in the range of δ 2 to 5 ppm but can vary depending on the specific...
1.1K
01:30NMR and Mass Spectroscopy of Carboxylic Acids
3.7K
In ¹H NMR spectroscopy, acidic protons (–COOH) of carboxylic acids are highly deshielded and absorb far downfield, at around 9–12 ppm. The chemical shift value depends on the concentration and solvent used.
While α protons of carboxylic acids absorb at 2–2.5 ppm, β protons absorb further upfield.
Carboxylic acids are easily identified by dissolving them in deuterium oxide, which results in a rapid exchange of the acidic protons with deuterium. This leads to the...
While α protons of carboxylic acids absorb at 2–2.5 ppm, β protons absorb further upfield.
Carboxylic acids are easily identified by dissolving them in deuterium oxide, which results in a rapid exchange of the acidic protons with deuterium. This leads to the...
3.7K
01:20¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
1.0K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
1.0K
01:13¹H NMR: Complex Splitting
1.3K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.3K
01:14NMR Spectroscopy of Aromatic Compounds
4.6K
Aromatic compounds can be identified or analyzed using proton NMR and carbon‐13 NMR. Typically, aromatic hydrogens or hydrogens directly bonded to the aromatic rings are strongly deshielded by the aromatic ring current. Therefore, they absorb in the range of 6.5–8.0 ppm in proton NMR spectra. For instance, aromatic hydrogens directly bonded to the benzene ring absorb at 7.3 ppm. However, aromatic hydrogens of larger rings absorb farther upfield or downfield than the ideal range.
4.6K