Structural elucidation
Encyclopedia
Structural elucidation is the determination of the chemical structure
of chemically uncharacterised substances such as natural products. It is preceded by the extraction
and isolation steps. It makes use of various chromatography techniques (MPLC, HPLC
) as well as spectrometric techniques (MS
, 1D and 2D NMR
). MS spectrometers like ions traps can use the fragmentation
techniques to further investiguate the structure of the molecule.
It is a technique used notably in phytochemistry
, for instance to characterise polyphenol
oxidation products.
Chemical structure
A chemical structure includes molecular geometry, electronic structure and crystal structure of molecules. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together. Molecular geometry can range from the very simple, such as...
of chemically uncharacterised substances such as natural products. It is preceded by the extraction
Extraction (chemistry)
Extraction in chemistry is a separation process consisting in the separation of a substance from a matrix. It may refer to Liquid-liquid extraction, and Solid phase extraction....
and isolation steps. It makes use of various chromatography techniques (MPLC, HPLC
High performance liquid chromatography
High-performance liquid chromatography , HPLC, is a chromatographic technique that can separate a mixture of compounds and is used in biochemistry and analytical chemistry to identify, quantify and purify the individual components of the mixture.HPLC typically utilizes different types of stationary...
) as well as spectrometric techniques (MS
Mass spectrometry
Mass spectrometry is an analytical technique that measures the mass-to-charge ratio of charged particles.It is used for determining masses of particles, for determining the elemental composition of a sample or molecule, and for elucidating the chemical structures of molecules, such as peptides and...
, 1D and 2D NMR
Nuclear magnetic resonance
Nuclear magnetic resonance is a physical phenomenon in which magnetic nuclei in a magnetic field absorb and re-emit electromagnetic radiation...
). MS spectrometers like ions traps can use the fragmentation
Fragmentation (chemistry)
Fragmentation is a type of chemical dissociation. Fragmentation of a molecule can take place by a process of heterolysis or homolysis.It is a phenomenon observed in mass spectrometry where it is used as a tool to find the structural formula of a molecule, process called structural elucidation.It...
techniques to further investiguate the structure of the molecule.
It is a technique used notably in phytochemistry
Phytochemistry
Phytochemistry is in the strict sense of the word the study of phytochemicals. These are chemicals derived from plants. In a narrower sense the terms are often used to describe the large number of secondary metabolic compounds found in plants. Many of these are known to provide protection against...
, for instance to characterise polyphenol
Polyphenol
Polyphenols are a structural class of natural, synthetic, and semisynthetic organic chemicals characterized by the presence of large multiples of phenol structural units...
oxidation products.