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Related Concept Videos

Reaction Rate02:53

Reaction Rate

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The rate of reaction is the change in the amount of a reactant or product per unit time. Reaction rates are therefore determined by measuring the time dependence of some property that can be related to reactant or product amounts. Rates of reactions that consume or produce gaseous substances, for example, are conveniently determined by measuring changes in volume or pressure.
The mathematical representation of the change in the concentration of reactants and products, over time, is the rate...
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Measuring Reaction Rates03:09

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Polarimetry finds application in chemical kinetics to measure the concentration and reaction kinetics of optically active substances during a chemical reaction. Optically active substances have the capability of rotating the plane of polarization of linearly polarized light passing through them—a feature called optical rotation. Optical activity is attributed to the molecular structure of substances. Normal monochromatic light is unpolarized and possesses oscillations of the electrical...
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Multi-Step Reactions02:31

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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. Each of the steps in a reaction mechanism is called an elementary reaction. These...
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Chemical Reactions02:26

Chemical Reactions

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A balanced chemical equation provides the information of chemical formulas of the reactants and products involved in the chemical change. A reaction’s stoichiometry helps predict how much of the reactant is needed to produce the desired amount of product, or in some cases, how much product will be formed from a specific amount of the reactant.
The relative amounts of reactants and products represented in a balanced chemical equation are often referred to as stoichiometric amounts.
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Determining Order of Reaction02:53

Determining Order of Reaction

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Rate laws describe the relationship between the rate of a chemical reaction and the concentration of its reactants. In a rate law, the rate constant k and the reaction orders are determined experimentally by observing how the rate of reaction changes as the concentrations of the reactants are changed. A common experimental approach to the determination of rate laws is the method of initial rates. This method involves measuring reaction rates for multiple experimental trials carried out using...
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Introduction to Chemical Reactions01:23

Introduction to Chemical Reactions

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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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Updated: May 31, 2025

Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling
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Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling

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Simple User-Friendly Reaction Format.

David F Nippa1,2, Alex T Müller1, Kenneth Atz1

  • 1Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070, Basel, Switzerland.

Molecular Informatics
|January 23, 2025
PubMed
Summary
This summary is machine-generated.

We developed the Simple User-Friendly Reaction Format (SURF) to standardize chemical reaction data. This format makes reaction data accessible for machine learning, improving synthesis planning and accelerating drug discovery.

Keywords:
FAIR datachemical reactionsmachine learning

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Area of Science:

  • Chemistry
  • Data Science
  • Computational Chemistry

Background:

  • Machine learning for chemical synthesis requires accessible, structured reaction data.
  • Existing reaction databases often lack crucial reaction condition details.
  • Need for data formats supporting findable, accessible, interoperable, and reusable (FAIR) principles.

Purpose of the Study:

  • Introduce the Simple User-Friendly Reaction Format (SURF) for standardizing chemical reaction data.
  • Enable machine-readable and human-readable documentation of reaction conditions.
  • Facilitate data sharing and integration into machine learning workflows.

Main Methods:

  • Developed a structured tabular format (SURF) requiring basic spreadsheet knowledge.
  • Designed SURF for human-machine readability and interoperability.
  • Demonstrated SURF's compatibility with existing data initiatives (e.g., ORD, UDM).

Main Results:

  • SURF provides a standardized, user-friendly method for documenting chemical reactions.
  • SURF enables seamless data integration into machine learning pipelines.
  • SURF promotes FAIR data principles for chemical synthesis information.

Conclusions:

  • SURF standardizes reaction data, enhancing its accessibility for computational chemistry and machine learning.
  • This format democratizes data sharing and accelerates chemical synthesis processes.
  • SURF complements existing efforts, fostering broader adoption of FAIR data in chemistry.