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Because vibrational energy levels are dependent on the types of atoms and functional groups, infrared absorption spectrophotometry is primarily used for organic qualitative analysis.
MnFe2O4/CNT nanocomposite powder is formed through strong chemical bonds between ions of iron atoms and functional groups located on the surface of carbon nanotubes.
The resultant specification of reactions and chemical entities enables simple, yet powerful SPARQL-based queries, e.g. to find the potential reactions of a given molecule and identify the atoms and functional group instances involved in these reactions (Appendix 11).
Fourier transform infrared (FTIR) spectroscopy, which is used to evaluate chemical bonds in surface atoms and functional atoms on the surface of nanoparticles, can be used to characterize physical properties of nanomaterials and their functions [59, 60].
For this purpose, one may use an extension of the described atom-centric fingerprinting procedure by typing atom and functional group instances to the generic classes of atoms and functional groups they instantiate.
Binding partner atoms and functional groups, their conformational rearrangements and persistence over time are part of these clues, which in turn allow proposing suggestions for further modification of peptides for increased affinity and/or specificity to particular nucleotide sequences.
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To enable reaction matching, it is necessary to also obtain the atom and functional group typing information for the chemical entities in the CHESS knowledgebase.
This also means that atoms, bonds, and functional groups within a molecule have unique and consistent identifiers.
Structural units can for instance represent single atoms and bonds, functional groups, rings, fused rings, etc.
In this genus, the alkyl side branch usually consists of a carbon chain with 10 16 carbon atoms and no functional groups.
The scope of a structural unit is flexible and can be adjust to different use-cases (chemical reactivity, pharmacophoric abstraction, etc).. Structural units can for instance represent single atoms and bonds, functional groups, rings, fused rings, etc.
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