Related Experiment Video
Updated: May 19, 2026
14:44
Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
AURELIA, a program for computer-aided analysis of multidimensional NMR spectra.
K P Neidig1, M Geyer, A Görler
1Bruker Analytische Messtechnik GmbH, Silberstreifen, D-76287, Rheinstetten, Germany.
Journal of Biomolecular NMR
|August 23, 2012
Summary
AURELIA is an advanced software for analyzing NMR spectra of various molecules, from small compounds to large proteins. It automates many complex tasks, enhancing efficiency in structural analysis.
Area of Science:
- Structural Biology
- Computational Chemistry
- Spectroscopy
Background:
- Nuclear Magnetic Resonance (NMR) spectroscopy is crucial for molecular structure determination.
- Analyzing complex multidimensional NMR spectra, especially for macromolecules like proteins, presents significant computational challenges.
Purpose of the Study:
- To introduce AURELIA, an advanced computer-aided program for the evaluation of multidimensional NMR spectra.
- To provide a comprehensive tool for analyzing spectra of both small molecules and biological macromolecules.
Main Methods:
- AURELIA offers interactive tools for artefact reduction, cluster and multiplet analysis, and spin system searches.
- It includes automated resonance assignments, volume calculations, distance calculations (including relaxation matrix approach), and Bayesian analysis of peak features.
- The program supports correlation of molecular structures with NMR data, spectral comparison, and automated sequential assignments using triple resonance spectra.
Main Results:
- AURELIA facilitates the analysis of 2D, 3D, and 4D NMR spectra for diverse molecular types.
- The software automates numerous tasks, distinguishing it from many other NMR analysis programs.
- It provides tools for detailed structural analysis, including distance calculations and spectral comparisons.
Conclusions:
- AURELIA is a powerful and versatile tool for NMR spectral analysis, applicable to a wide range of molecules.
- Its automated features streamline complex analyses, improving efficiency and accuracy in structural elucidation.
- The program enhances the capabilities for detailed structural and dynamic studies using NMR data.
More Related Videos
Related Concept Videos
01:19NMR Spectroscopy Of Amines
In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is broad and...
01:14NMR Spectroscopy of Aromatic Compounds
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. Consider...
01:20NMR Spectrometers: Overview
NMR spectrometers consist of a strong magnet, a radiofrequency transmitter, and a detector attached to a computer console for recording spectra of samples containing NMR-active nuclei. In first-generation NMR instruments called continuous-wave spectrometers, the resonance frequencies of the nuclei are determined by frequency-sweep or field-sweep methods. The magnetic field strength is fixed and the rf signal is swept in the former, while the radiofrequency signal is fixed and the magnetic field...
01:15Mass Spectrometry of Amines
In mass spectroscopy, amines undergo fragmentation to give parent ions with odd molecule weights. This observed mass spectrum follows the nitrogen rule; a molecule with an odd number of nitrogen atoms produces a molecular ion with an odd molecular weight. Amines undergo fragmentation through α cleavage, producing nitrogen-containing cations—iminium ions—and alkyl radicals. Mass spectra of aromatic and cyclic aliphatic amines exhibit strong molecular ion peaks, but acyclic aliphatic amines show...
01:25Applications Of NMR In Biology
Nuclear magnetic resonance (NMR) spectroscopy is a very valuable analytical technique for researchers. It has been used for more than 50 years as an analytical tool. F. Bloch and E. Purcell formulated NMR in 1946 and won the 1952 Nobel Prize in Physics for their work. Biological macromolecules such as proteins, nucleic acids, lipids, and organic molecules including pharmaceutical compounds, can be studied using this versatile tool that exploits the magnetic properties of certain nuclei.
The...
The...
00:55Mass Spectrometry: Amine Fragmentation
Amines can be identified using mass spectroscopy based on their characteristic fragmentation patterns. The molecular ions of amines undergo fragmentation via ⍺-cleavage. The ⍺-cleavage of the carbon-carbon bonds in amines generates an alkyl radical and resonance-stabilized nitrogen-containing cation.
In amines, the number of nitrogen atoms affects the mass of the molecular ion, which is described by the nitrogen rule of mass spectrometry. This rule states that a compound containing a single or...
In amines, the number of nitrogen atoms affects the mass of the molecular ion, which is described by the nitrogen rule of mass spectrometry. This rule states that a compound containing a single or...