Publication

Automated analysis of two-dimensional NMR spectra of mixtures by pattern recognition

Geoffrey Bodenhausen
1986
Journal Articles

Abstract

An improved procedure for pattern recognition in 2-dimensional NMR spectra is described. The algorithm uses only the signs of the signals, and begins by searching for responses that are characteristic of 3-spin subsystems, which are then identified as constituent parts of larger N-spin systems. The method relies on the comparison of cross-peak patterns obtained in 2 complementary 2D (2-dimensional) spectra. For the sake of demonstration, a conventional ID spectrum of a mixt. of small mols. is decompd. into subspectra of the constituents. The chem. shifts and coupling consts. resulting from the anal. are presented in a form which makes the presentation of the exptl. 2D spectra superfluous. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/2f0ec506-a745-4253-9099-5bd8cf2b2fa0

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Geoffrey Bodenhausen
1986
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/2f0ec506-a745-4253-9099-5bd8cf2b2fa0

About this result

Related concepts (21)

Two-dimensional nuclear magnetic resonance spectroscopy

Two-dimensional nuclear magnetic resonance spectroscopy (2D NMR) is a set of nuclear magnetic resonance spectroscopy (NMR) methods which give data plotted in a space defined by two frequency axes rather than one. Types of 2D NMR include correlation spectroscopy (COSY), J-spectroscopy, exchange spectroscopy (EXSY), and nuclear Overhauser effect spectroscopy (NOESY). Two-dimensional NMR spectra provide more information about a molecule than one-dimensional NMR spectra and are especially useful in determining the structure of a molecule, particularly for molecules that are too complicated to work with using one-dimensional NMR.

Nuclear magnetic resonance spectroscopy

Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique to observe local magnetic fields around atomic nuclei. This spectroscopy is based on the measurement of absorption of electromagnetic radiations in the radio frequency region from roughly 4 to 900 MHz. Absorption of radio waves in the presence of magnetic field is accompanied by a special type of nuclear transition, and for this reason, such type of spectroscopy is known as Nuclear Magnetic Resonance Spectroscopy.

Nuclear magnetic resonance

Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus. This process occurs near resonance, when the oscillation frequency matches the intrinsic frequency of the nuclei, which depends on the strength of the static magnetic field, the chemical environment, and the magnetic properties of the isotope involved; in practical applications with static magnetic fields up to ca.

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Automated analysis of two-dimensional NMR spectra of mixtures by pattern recognition

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