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Related Concept Videos

Fast Reactions01:27

Fast Reactions

Fast reactions occurring in times shorter than the time needed to mix reactants pose a unique challenge for investigation. In a liquid-phase continuous-flow system, reactants A and B are swiftly pushed into the mixing chamber, where mixing occurs within 1 ms. The reaction mixture then flows through an observation tube, and one measures light absorption to determine species concentrations at various points of the tube. This method is most appropriate when relatively large volumes of reactants...
Reaction Mechanisms: Rate-limiting Step Approximation01:29

Reaction Mechanisms: Rate-limiting Step Approximation

The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...
Sampling Plans01:23

Sampling Plans

Sampling is a crucial step in analytical chemistry, allowing researchers to collect representative data from a large population. Common sampling methods include random, judgmental, systematic, stratified, and cluster sampling.
Random sampling is a method where each member of the population has an equal chance of being selected for the sample. It involves selecting individuals randomly, often using random number generators or lottery-type methods. For example, when analyzing the properties of a...
Measuring Reaction Rates03:09

Measuring Reaction Rates

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 field in...
Reaction Quotient02:35

Reaction Quotient

The status of a reversible reaction is conveniently assessed by evaluating its reaction quotient (Q). For a reversible reaction described by m A + n B ⇌ x C + y D, the reaction quotient is derived directly from the stoichiometry of the balanced equation as
Reaction Mechanisms: The Steady-State Approximation01:26

Reaction Mechanisms: The Steady-State Approximation

The steady-state approximation, also referred to as the quasi-steady-state approximation to differentiate it from a true steady state, is a widely used method for simplifying calculations in complex reaction mechanisms. This approach is particularly useful when dealing with multi-step reactions that involve reverse reactions or several steps, which can significantly increase mathematical complexity and make the reactions nearly unsolvable analytically.The steady-state approximation operates on...

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Related Experiment Video

Updated: May 22, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Frugal Sampling Strategies for Navigating Complex Reaction Spaces.

Vincent Porte1, Luca Hepp1, Philipp Kollmus1

  • 1Chemical Development Germany, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach an der Riß 88397, Germany.

Organic Process Research & Development
|May 21, 2026
PubMed
Summary

Novel high-throughput experimentation (HTE) sampling strategies reduce experiments by 75% while identifying key trends in complex chemical spaces. These frugal methods enable efficient decision-making for reaction optimization.

Keywords:
Bayesian optimizationDoEHTEcross-couplingfrugal sampling

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Area of Science:

  • Chemical synthesis and high-throughput experimentation.
  • Computational chemistry and data analysis.
  • Catalysis and reaction optimization.

Background:

  • Increasing chemical space complexity necessitates more efficient screening methods.
  • Traditional experimental designs can be resource-intensive and time-consuming.
  • High-throughput experimentation (HTE) offers a path to accelerate discovery.

Purpose of the Study:

  • To develop novel HTE sampling strategies for exploring vast chemical spaces efficiently.
  • To reduce experimental workload while maintaining the ability to identify key trends.
  • To enable informed decision-making in reaction optimization.

Main Methods:

  • Introduction of quasi-random sampling strategies for HTE.
  • Maximizing plate layout diversity for 96-well microtiter plates.
  • Application to four metal-catalyzed cross-coupling reactions.
  • Integration with Bayesian optimization for cost-effective optimization.

Main Results:

  • Developed sampling strategies require only 25% of experiments compared to full factorial designs.
  • Successfully identified overarching trends in challenging cross-coupling reactions.
  • Screens retained sufficient information for informed decision-making.
  • Bayesian optimization coupled with cost-penalized yield achieved cost-effective transformations.

Conclusions:

  • Novel HTE sampling strategies significantly enhance screening efficiency.
  • Frugal experimental designs are practical and effective for understanding reaction trends.
  • These methods facilitate cost-effective optimization in complex chemical spaces.