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Related Concept Videos

Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
The Equilibrium Constant03:10

The Equilibrium Constant

Consider the oxidation of sulfur dioxide:
Chemical and Solubility Equilibria02:21

Chemical and Solubility Equilibria

The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if  ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place, the Gibbs energy change must be...
Calculating Equilibrium Concentrations02:05

Calculating Equilibrium Concentrations

Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...
Mechanistic Models: Compartment Models in Individual and Population Analysis01:23

Mechanistic Models: Compartment Models in Individual and Population Analysis

Mechanistic models are utilized in individual analysis using single-source data, but imperfections arise due to data collection errors, preventing perfect prediction of observed data. The mathematical equation involves known values (Xi), observed concentrations (Ci), measurement errors (εi), model parameters (ϕj), and the related function (ƒi) for i number of values. Different least-squares metrics quantify differences between predicted and observed values. The ordinary least squares (OLS)...
Chemical Equilibria: Redefining Equilibrium Constant01:20

Chemical Equilibria: Redefining Equilibrium Constant

The effect of an inert salt on the solubility of a sparingly soluble salt is known as the salt effect. The degree of the salt effect varies with the ionic strength of the solution, which in turn depends on the activity of the species in the solution. The activity is expressed as the product of concentration and the activity coefficient of the species.
To calculate the equilibrium constants of solutions of moderately high ionic strength, one must account for the salt effect. This redefined...

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Updated: Jun 7, 2026

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes
07:49

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes

Published on: August 5, 2016

Chemical equilibria studies using multivariate analysis methods.

Joaquim Jaumot1, Ramon Eritja, Raimundo Gargallo

  • 1Solution Equilibria and Chemometrics Group (Associated Unit UB-CSIC), Department of Analytical Chemistry, University of Barcelona, Diagonal 647, 08028 Barcelona, Spain. joaquim@apolo.qui.ub.es

Analytical and Bioanalytical Chemistry
|November 4, 2010
PubMed
Summary
This summary is machine-generated.

Hard-modeling excels for spectroscopic analysis when chemical models are clear. Hybrid-modeling offers a flexible alternative for complex systems with unknown factors, balancing precision and adaptability in chemical equilibrium studies.

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Area of Science:

  • Chemometrics
  • Spectroscopic Analysis
  • Molecular Interactions

Background:

  • Spectroscopic techniques are vital for monitoring chemical multiequilibria.
  • Hard-modeling and soft-modeling are established methods for extracting chemical information.
  • Hybrid approaches combine the strengths of hard- and soft-modeling.

Purpose of the Study:

  • To evaluate the performance of hard-modeling, soft-modeling, and hybrid-modeling approaches.
  • To analyze simulated spectroscopic data sets.
  • To study acid-base equilibria of DNA structures and their interaction with a ligand.

Main Methods:

  • Analysis of simulated spectroscopic data.
  • Application of hard-modeling, soft-modeling, and hybrid-modeling techniques.
  • Study of G-quadruplex and i-motif DNA structures and TMPyP4 ligand interactions.

Main Results:

  • Hard-modeling performs best when chemical models are well-defined and interferences are absent.
  • Hybrid-modeling is advantageous when optically active interferences or unknown drifts are present.
  • The study provides insights into the optimal application of each chemometric approach.

Conclusions:

  • The choice of chemometric method depends on the specific characteristics of the spectroscopic data and the system under study.
  • Hard-modeling is suitable for precise analysis with known chemical models.
  • Hybrid-modeling offers a robust solution for complex systems with uncharacterized components.