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Titrimetric analysis in solution chemistry involves measuring the volume of solutions and is often called volumetric analysis. The standard solution of known concentration in the burette is called the titrant, whereas the solution of unknown concentration in the flask is called the analyte, or titrand. Titrimetric analyses can be classified into four types based on the reactions between the titrant and analyte.
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Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired...
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All chemical reactions begin with a reactant, the general term for one or more substances entering the reaction. Sodium and chloride ions, for example, are the reactants in the production of table salt. One or more substances produced by a chemical reaction are called the product. Chemical reactions follow the law of conservation of mass, which means that matter cannot be created nor destroyed in a chemical reaction. The components of the reactants—the number of atoms and the...
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Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
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Chemical reactions often occur in a stepwise fashion, involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs.
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ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding.

Victorien Delannée1, Marc C Nicklaus2

  • 1Computer-Aided Drug Design Group, Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, NIH, 376 Boyles Street, Frederick, MD, 21702, USA.

Journal of Cheminformatics
|December 9, 2020
PubMed
Summary
This summary is machine-generated.

ReactionCode is a new open-source format for encoding chemical reactions. This machine-readable code facilitates reaction similarity searching, classification, and machine learning applications.

Keywords:
ClassificationDecodingEncodingReactionReactionCodeSearching

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Area of Science:

  • Chemical informatics
  • Computational chemistry

Background:

  • Numerous molecular and reaction formats exist, primarily for data exchange and analysis.
  • Existing reaction formats are often proprietary, hindering open-source development and accessibility.

Purpose of the Study:

  • Introduce ReactionCode, a novel open-source format for encoding chemical reactions.
  • Provide a flexible and machine-readable representation for reactions.

Main Methods:

  • Developed ReactionCode, an open-source format for encoding reactions.
  • Represented reactions as a condensed graph of reaction (CGR), aggregating reactants and products.
  • Designed the format for multi-layer machine readability.

Main Results:

  • ReactionCode enables encoding and decoding of chemical reactions into a condensed graph representation.
  • The format is flexible for various cheminformatics applications.
  • Facilitates reaction similarity searching, classification, and database organization.

Conclusions:

  • ReactionCode offers a standardized, open-source solution for reaction representation.
  • The format supports advanced applications like machine learning and serves as a transform reaction language.