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Related Concept Videos

Sampling Methods: Overview01:06

Sampling Methods: Overview

599
A sample refers to a smaller subset representative of a larger population. In analytical chemistry, studying or analyzing an entire population is often impractical or impossible. Therefore, samples are used to draw inferences and generalize the whole population. The sampling method selects individuals or items from a population to create a sample. Standard sampling methods include random, judgemental, systematic, stratified, and cluster sampling. 
In analytical chemistry, the choice of...
599
Sampling Plans01:23

Sampling Plans

315
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...
315
Sampling Methods: Sample Types01:18

Sampling Methods: Sample Types

531
Sampling materials are classified into three main types: solid, liquid, and gas.
Solid samples include a variety of substances, such as sediments from water bodies, soil, metals, and biological tissues. Two standard methods for extracting sediments from water bodies are grab sampling and piston coring. Grab sampling involves using a device to collect a discrete sediment sample from the bottom of a water body with minimal disturbance. Grab samples do not always represent the entire area due to...
531
Sample Preparation for Analysis: Advanced Techniques01:08

Sample Preparation for Analysis: Advanced Techniques

498
Accurate analysis of complex samples often requires advanced preparation techniques to achieve reliable and reproducible results. Samples containing inorganic or organic materials can be challenging to dissolve or decompose effectively. Standard sample preparation methods include acid digestion, fusion, dry ashing, and wet digestion.
Acid digestion with strong acids is commonly used to dissolve inorganic materials that are insoluble (do not dissolve) in water. This method can be useful for...
498
Convenience Sampling Method00:55

Convenience Sampling Method

9.9K
Sampling is a technique to select a portion (or subset) of the larger population and study that portion (the sample) to gain information about the population. Data are the result of sampling from a population. The sampling method ensures that samples are drawn without bias and accurately represent the population.
Convenience sampling is a non-random method of sample selection; this method selects individuals that are easily accessible and may result in biased data. For example, a marketing...
9.9K
Sample Preparation for Analysis: Overview01:21

Sample Preparation for Analysis: Overview

395
Sample preparation is an essential step in the analytical process. It involves preparing a sample so that it can be analyzed accurately. The goal is to extract the analyte, the substance you want to measure, from the sample while removing any components that may interfere with the analysis. Sample preparation techniques vary depending on the physical state of the sample.
Bulk or large solid samples are typically reduced in size using grinding, crushing, or milling techniques to increase the...
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Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques.

Umberto Raucci1, Valerio Rizzi1, Michele Parrinello1

  • 1Italian Institute of Technology, Via E. Melen 83, 16152, Genova, Italy.

The Journal of Physical Chemistry Letters
|February 4, 2022
PubMed
Summary
This summary is machine-generated.

We developed a new workflow for discovering chemical reactions and reaction paths using advanced sampling methods. This automated approach requires minimal user input for exploring complex chemical reactions.

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Area of Science:

  • Computational Chemistry
  • Chemical Reaction Dynamics

Background:

  • Enhanced sampling methods have significantly advanced over recent decades.
  • Accurate determination of reaction paths is crucial in chemistry.

Purpose of the Study:

  • To propose a modular workflow for blind reaction discovery and reaction path determination.
  • To leverage advancements in enhanced sampling for chemical exploration.

Main Methods:

  • A three-step strategy combining spectral graph theory, on-the-fly probability enhanced sampling (OPE), and neural network-based collective variables.
  • Utilizing free energy perturbation theory and accurate Hamiltonians for refinement.
  • Application to both intramolecular and intermolecular reactions using *ab initio* molecular dynamics.

Main Results:

  • Successful application of the workflow to discover and characterize reaction paths.
  • Demonstration of minimal user input requirement.
  • Extension of *ab initio* molecular dynamics capabilities for reaction space exploration.

Conclusions:

  • The proposed workflow offers an efficient and automated method for reaction discovery.
  • This approach enhances the predictive power of computational chemistry for complex reactions.
  • The modular design allows for broad applicability in chemical research.