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EDTA titrations are usually carried out in highly basic conditions, where the fully deprotonated form of EDTA, Y4−, actively complexes with the free metal ions in the solution. Several metal ions precipitate as hydrous oxide (hydroxides, oxides, or oxyhydroxides) under these conditions, lowering the concentration of free metal ions in the solution. For this reason, auxiliary complexing agents or ligands such as ammonia, tartrate, citrate, or triethanolamine are used in EDTA titrations to...
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Pharmaceutical equivalents, by definition, are drug products with the same active ingredient in the same quantities, encapsulated in identical dosage forms, and intended for the same administration routes. These pharmaceutical equivalents are deemed bioequivalent if the bioavailability of the active entity in the drug preparations is similar. Moreover, pharmaceutical equivalents demonstrating bioequivalence are also regarded as therapeutically equivalent. This means that when used as directed,...
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¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons00:58

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Replacing each alpha-hydrogen in chloroethane by bromine (or a different functional group) yields a pair of enantiomers. Such protons are called prochiral or enantiotopic and are related by a mirror plane. Enantiotopic protons are chemically equivalent in an achiral environment. Because most proton NMR spectra are recorded using achiral solvents, enantiotopic hydrogens yield a single signal.
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Protons in identical electronic environments within a molecule are chemically equivalent and have the same chemical shift. The replacement test is a useful tool to identify chemical equivalence and predict NMR spectra. A substituent replaces each of the protons being examined and the resulting molecules are compared. If the same molecule is obtained, the protons are equivalent or homotopic. Replacement of any hydrogens in ethane by chlorine yields chloroethane because all six protons are...
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EDTA: Chemistry and Properties01:22

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Polydentate ligands are most widely used in complexometric titrations because they form more stable complexes with the metal ions than mono- or bidentate ligands due to the chelate effect. Examples of polydentate ligands are ethylenediaminetetraacetic acid (EDTA), crown ethers, and cryptands. The most important feature of optimal polydentate ligands is the ability to form 1:1 complexes in a single-step process. Amino carboxylic acid derivatives are frequently used as complexing agents. EDTA is...
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EDTA: Direct, Back-, and Displacement Titration01:30

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The EDTA titration types for metal ion analysis include direct titration, back-titration, and replacement titration.
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Chemical databases: curation or integration by user-defined equivalence?

Anne Hersey1, Jon Chambers1, Louisa Bellis1

  • 1European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom.

Drug Discovery Today. Technologies
|July 22, 2015
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Summary
This summary is machine-generated.

Scientists can now link related chemical compounds between databases using the International Chemical Identifier (InChI) and similarity matching methods. This overcomes limitations in exact structure equivalence for drug discovery research.

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Area of Science:

  • Chemistry
  • Bioinformatics
  • Drug Discovery

Background:

  • Publicly available chemical databases contain valuable drug discovery information.
  • Exact chemical structure matching between databases is challenging due to software limitations and data inconsistencies.
  • Finite curation resources limit the ability to standardize chemical data.

Purpose of the Study:

  • To improve the identification of compound equivalence across different chemical databases.
  • To enable linking of related compounds even when exact structural matches are not present.
  • To facilitate more comprehensive data utilization in drug discovery.

Main Methods:

  • Utilizing the International Chemical Identifier (InChI) for standardized chemical structure representation.
  • Developing and applying methods for identifying compounds with various levels of similarity (e.g., same parent component, same connectivity).
  • Cross-referencing compounds between disparate chemical databases.

Main Results:

  • The International Chemical Identifier (InChI) significantly simplifies compound equivalence identification.
  • Advanced similarity matching methods allow for the linkage of related compounds where exact matches fail.
  • Enables the connection of previously disparate chemical information.

Conclusions:

  • The integration of InChI and similarity searching enhances data interoperability in drug discovery.
  • These methods overcome limitations of exact structure matching, improving access to chemical information.
  • Facilitates more robust and efficient drug discovery research by linking related chemical entities across databases.