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Related Concept Videos

Classifying Matter by Composition03:35

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Matter: Pure Substances and Mixtures
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The pH of a solution containing an acid can be determined using its acid dissociation constant and its initial concentration. If a solution contains two different acids, then its pH can be determined using one of several methods depending upon the relative strength of the acids and their dissociation constants.
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The pH of a solution containing an acid can be determined using its acid dissociation constant and initial concentration. If a solution contains two different acids, then its pH can be determined using one of several methods depending on the relative strength of the acids and their dissociation constants.
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The representative heuristic describes a biased way of thinking, in which you unintentionally stereotype someone or something. For example, you may assume that your professors spend their free time reading books and engaging in intellectual conversation, because the idea of them spending their time playing volleyball or visiting an amusement park does not fit in with your stereotypes of professors.
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Enthalpy changes are typically tabulated for reactions in which both the reactants and products are at the same conditions. A standard state is a commonly accepted set of conditions used as a reference point for the determination of properties under other different conditions. For chemists, the IUPAC standard state refers to materials under a pressure of 1 bar and solutions at 1 M and does not specify a temperature. Many thermochemical tables list values with a standard state of 1 atm. Because...
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Deleterious substances in aggregates can be detrimental to the quality and durability of concrete. These substances include organic impurities like loam, which interfere with cement hydration and are usually present in the sand. These prevent a good bond between aggregate and cement paste. Organic impurities can be detected using the colorimetric test, where the darkness of a solution after agitation indicates the level of organic content.
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A Web Tool for Generating High Quality Machine-readable Biological Pathways
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Capturing mixture composition: an open machine-readable format for representing mixed substances.

Alex M Clark1, Leah R McEwen2, Peter Gedeck3

  • 1Collaborative Drug Discovery, Burlingame, CA, USA. alex@collaborativedrug.com.

Journal of Cheminformatics
|May 25, 2019
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Summary
This summary is machine-generated.

A new machine-readable Mixfile format standardizes the representation of compound mixtures, replacing ambiguous text descriptions. This innovation facilitates data exchange and integrates with the proposed IUPAC Mixtures InChI specification.

Keywords:
InChIMInChIMixfileMixtureMolfile

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Area of Science:

  • Computational Chemistry
  • Chemical Informatics
  • Data Science

Background:

  • Current methods for representing chemical mixtures are often ambiguous and lack machine readability.
  • Existing practices rely on human-readable text, complex diagrams, or incompatible ad hoc solutions, hindering data processing and sharing.

Purpose of the Study:

  • To introduce a novel, machine-readable file format (Mixfile) for representing chemical mixtures.
  • To establish a standardized data structure for multi-component substances, analogous to Molfile for single structures.
  • To facilitate the development of tools for mixture data manipulation and integration with emerging standards.

Main Methods:

  • Development of the Mixfile data structure for unambiguous representation of compound mixtures.
  • Creation of an open-source software application for editing and manipulating Mixfile data.
  • Compilation of a corpus of mixture examples from text-based descriptions.
  • Exploration of the generation of IUPAC Mixtures InChI from the Mixfile format.

Main Results:

  • A fully machine-readable Mixfile format has been defined for representing chemical mixtures.
  • An open-source software application and web-ready tools for Mixfile manipulation are available.
  • A corpus of mixture examples derived from existing literature has been created.
  • The Mixfile format serves as a precursor for generating IUPAC Mixtures InChI.

Conclusions:

  • The Mixfile format offers a standardized, machine-readable solution for representing chemical mixtures.
  • This format addresses the limitations of current practices, improving data interoperability and computational accessibility.
  • The developed tools and corpus support the adoption and application of the Mixfile standard in chemical informatics.