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Related Concept Videos

Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview01:02

Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview

Ultraviolet–visible (UV–visible or UV–Vis) spectroscopy is an analytical technique that investigates the interaction between matter and UV–Vis light within the electromagnetic spectrum. This method is widely used for its versatility, simplicity, and relatively quick data acquisition, making it valuable for both qualitative and quantitative analysis. When UV–Vis radiation passes through a material,  molecules absorb light depending on the energy required for electronic transitions. As a result...
UV–Vis Spectrometers01:14

UV–Vis Spectrometers

The absorbance of UV and visible (UV–visible) radiations is measured using a UV–visible spectrophotometer. Deuterium lamps, which emit UV radiation, and tungsten lamps, which produce radiation in the visible region, are used as light sources in UV–visible spectrophotometers. A monochromator or prism is used for diffraction grating, i.e., to split the incoming radiation into different wavelengths. A system of slits is used to focus the desired wavelength on the sample cell. Samples for...
UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the contributions...
UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent of conjugation in the...
IR and UV–Vis Spectroscopy of Aldehydes and Ketones01:29

IR and UV–Vis Spectroscopy of Aldehydes and Ketones

Infrared spectroscopy, also known as vibrational spectroscopy, is mainly used to determine the types of bonds and functional groups in molecules. In aldehydes and ketones, the carbonyl (C=O) bond shows an absorption around 1710 cm-1. The C=O bond vibration of an aldehyde occurs at lower frequencies than that of a ketone. In addition to the C=O absorption in an aldehyde, the aldehydic C–H bond also gives two peaks in the 2700–2800 cm-1 range. This absorption, coupled with the C=O stretching, is...
UV–Vis Spectroscopy: Beer–Lambert Law01:09

UV–Vis Spectroscopy: Beer–Lambert Law

The Beer-Lambert law describes the relationship between absorbance and concentration, which combines the principles established by scientists Johann Heinrich Lambert and August Beer. Lambert's law states that when light passes through a medium, the loss in intensity is directly proportional to the original intensity and the path length of the light. Beer's law proposed that the transmittance of a solution remains constant if the product of concentration and path length is constant. The modern...

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Using a Matlab implemented algorithm for UV-vis spectral resolution for pKa determination and multicomponent

Yotam Gonen1, Giora Rytwo

  • 1The Faculty of Agriculture, Food and Environmental Quality Sciences, The Hebrew University of Jerusalem, Rehovot 76100, Israel. yotamg@telhai.ac.il

Analytical Chemistry Insights
|January 15, 2010
PubMed
Summary

This study presents a Matlab code for spectral resolution, accurately determining the quantities of up to three known components in a mixture using UV-visible absorption spectra. The method minimizes root-mean-square error for precise component analysis.

Keywords:
UV-viscomputer codematlabspectral resolution

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Area of Science:

  • Analytical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Accurate quantification of components in mixtures is crucial for chemical analysis.
  • UV-visible absorption spectroscopy is a common technique for analyzing chemical species.
  • Resolving overlapping spectra from multiple components can be challenging.

Purpose of the Study:

  • To develop and present a novel Matlab-implemented computer code for spectral resolution.
  • To enable the accurate quantification of individual components within a mixture of up to three known substances.
  • To demonstrate the code's utility in applications such as pK(a) value estimation and multicomponent analysis.

Main Methods:

  • Development of a Matlab code utilizing spectral resolution algorithms.
  • The core procedure involves identifying the combination of known component spectra that best matches the experimental mixture spectrum.
  • Minimization of the root-mean-square error (RMSE) between the calculated and measured spectra guides the resolution process.

Main Results:

  • The presented code successfully resolves UV-visible absorption spectra of mixtures containing up to three known components.
  • Accurate quantification of individual component concentrations was achieved.
  • The software demonstrated effectiveness in pK(a) value estimation and multicomponent analysis scenarios.

Conclusions:

  • The Matlab code provides an effective tool for spectral resolution and quantitative analysis of chemical mixtures.
  • The RMSE minimization approach ensures reliable identification and quantification of known components.
  • The software has potential for various applications in analytical and computational chemistry, including further pK(a) studies.