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Related Concept Videos

Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

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A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
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IR Spectroscopy: Molecular Vibration Overview01:24

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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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UV–Vis Spectrometers

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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.
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The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
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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...
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OCTAVVS: A Graphical Toolbox for High-Throughput Preprocessing and Analysis of Vibrational Spectroscopy Imaging Data.

Carl Troein1, Syahril Siregar1, Michiel Op De Beeck2

  • 1Department of Astronomy and Theoretical Physics, Lund University, 223 62 Lund, Sweden.

Methods and Protocols
|May 7, 2020
PubMed
Summary

This study introduces a free graphical toolbox for rapid preprocessing of spectroscopic images. The software simplifies complex data analysis, making advanced vibrational spectroscopy accessible to more researchers.

Keywords:
MCR-ALSMie scattering correctionatmospheric correctionhyperspectralinfrared spectroscopy

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Area of Science:

  • Spectroscopy
  • Data Analysis
  • Biophysics

Background:

  • Vibrational spectroscopy generates large hyperspectral datasets for micrometer-resolution analysis of heterogeneous samples.
  • Existing algorithms for spectral data correction and analysis are often slow and require programming expertise.
  • Preprocessing steps like atmospheric correction, scattering correction, and baseline adjustment are crucial but complex.

Purpose of the Study:

  • To develop a user-friendly, free, and platform-independent graphical toolbox for processing spectroscopic images.
  • To accelerate the analysis of large spectroscopic datasets, reducing labor and technical barriers.
  • To integrate advanced algorithms for spectral decomposition and clustering into an accessible software package.

Main Methods:

  • Development of a graphical toolbox with modules for image preprocessing and spectral analysis.
  • Implementation of an improved resonant Mie scattering algorithm for faster light scattering correction.
  • Integration of Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) for spectral decomposition, coupled with region-of-interest selection.
  • Inclusion of clustering and cluster annotation functionalities.

Main Results:

  • The toolbox enables rapid preprocessing of large sets of spectroscopic images.
  • A new, faster algorithm for resonant Mie scattering correction is incorporated.
  • The software facilitates spectral decomposition using MCR-ALS and subsequent clustering and annotation.
  • The graphical interface simplifies complex data analysis tasks for researchers.

Conclusions:

  • The developed toolbox significantly enhances the accessibility and efficiency of vibrational spectroscopic image analysis.
  • It empowers researchers to study complex samples without extensive programming knowledge.
  • This tool democratizes advanced spectral data processing, fostering wider adoption of hyperspectral imaging techniques.