Related Experiment Video
Updated: Nov 29, 2025
09:35
The Identification of Sea Lamprey Pheromones Using Bioassay-Guided Fractionation
Published on: July 17, 2018
9.2K
Applying NMR compound identification using NMRfilter to match predicted to experimental data.
Stefan Kuhn1, Simon Colreavy-Donnelly1, Lucas Eliseu de Andrade Silva Quaresma2
1School of Computer Science and Informatics, De Montfort University, The Gateway, Leicester, LE1 9BH, UK.
Metabolomics : Official Journal of the Metabolomic Society
|November 22, 2020
Summary
NMRfilter enhances compound identification in metabolomics by providing reliable chemical shift predictions. This tool, comparable to COLMAR, uses Heteronuclear Multiple Bond Correlation (HMBC) to increase confidence in identified compounds.
Area of Science:
- Metabolomics
- Computational Chemistry
- Nuclear Magnetic Resonance (NMR) Spectroscopy
Background:
- Metabolomics is crucial for understanding biological systems but faces challenges in compound identification.
- Accurate compound identification is essential for interpreting complex biological data.
Purpose of the Study:
- To evaluate NMRfilter for high-confidence compound identification using chemical shift predictions.
- To compare NMRfilter's performance against existing tools like COLMAR.
Main Methods:
- Utilized NMRfilter for compound identification based on predicted chemical shifts.
- Assessed the efficacy of Heteronuclear Multiple Bond Correlation (HMBC) for validating compound identification.
- Compared results with the established COLMAR tool.
Main Results:
- NMRfilter demonstrated comparable performance to COLMAR in compound identification.
- The application of HMBC successfully increased confidence in the identification of compounds.
- NMRfilter shows promise as a valuable tool in metabolomic studies.
Conclusions:
- NMRfilter is a promising tool for reliable NMR compound identification.
- The software is under development to become a stand-alone application for high-confidence identification.
- NMRfilter's capabilities are being expanded for broader application in metabolomics.
More Related Videos
Related Concept Videos
01:02¹H NMR: Interpreting Distorted and Overlapping Signals
1.3K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.3K
01:13¹H NMR: Complex Splitting
1.6K
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...
1.6K
00:58¹H NMR Signal Integration: Overview
2.9K
The intensity of a signal, which can be represented by the area under the peak, depends on the number of protons contributing to that signal. The area under each peak is shown as a vertical line called an integral, with the integral value listed under it, as seen in the proton NMR spectrum of benzyl acetate. Each integral value is divided by the smallest integral value to obtain the ratio of the number of protons producing each signal. The ratio reveals the relative number of protons and not...
2.9K
01:17Chemical Shift: Internal References and Solvent Effects
1.1K
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
1.1K
01:14NMR Spectroscopy of Aromatic Compounds
5.8K
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.
5.8K
01:15NMR Spectroscopy: Chemical Shift Overview
2.7K
The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
For instance, the proton...
2.7K